diff --git a/CHANGELOG.rst b/CHANGELOG.rst index 87e06a6..aac8125 100644 --- a/CHANGELOG.rst +++ b/CHANGELOG.rst @@ -1,6 +1,12 @@ Change Log ========== +v3.2.2 +---------- +- Consolidate ``SnB``/``doped`` ``INCAR`` defaults and remove redundant settings. +- Ensure backwards compatiblity in defect folder name handling. +- Fix bug in ``get_site_magnetizations``. + v3.2.1 ---------- - Update CLI config handling. diff --git a/README.md b/README.md index 111636e..73a00ed 100644 --- a/README.md +++ b/README.md @@ -46,7 +46,7 @@ If using `VASP`, in order for `ShakeNBreak` to automatically generate the pseudo PMG_VASP_PSP_DIR: ``` Within your `VASP` pseudopotential top directory, you should have a folder named `POT_GGA_PAW_PBE` - which contains the `POTCAR.X(.gz)` files (in this case for PBE `POTCAR`s). Please refer to the `doped Installation docs `_ if you have + which contains the `POTCAR.X(.gz)` files (in this case for PBE `POTCAR`s). Please refer to the [`doped` Installation docs](https://doped.readthedocs.io/en/latest/Installation.html) if you have difficulty with this. The font Montserrat ([Open Font License](https://scripts.sil.org/cms/scripts/page.php?site_id=nrsi&id=OFL)) will be installed with the package, and will be used by default for plotting. diff --git a/SnB_input_files/incar.yaml b/SnB_input_files/incar.yaml index 5f5e282..98f8e57 100644 --- a/SnB_input_files/incar.yaml +++ b/SnB_input_files/incar.yaml @@ -1,27 +1,15 @@ -'# May want to change NCORE, KPAR, AEXX, ENCUT, NUPDOWN, ISPIN, POTIM': '' -'# ShakeNBreak INCAR with coarse settings to maximise speed with sufficient accuracy for qualitative structure searching': '' -'# KPAR': '# No KPAR, only one kpoint' +# ShakeNBreak uses the default doped INCAR settings described here: https://doped.readthedocs.io/en/latest/doped.VASP_sets.html +# as well as these modifications: +# Changed from doped default: +LCHARG: false # reduce file sizes +LREAL: Auto # real-space force projection, runtime speedup with acceptable loss in force accuracy +LWAVE: false # reduce file sizes +NELM: 40 # slightly reduced NELM to speedup with incomplete SCF convergence far from minimum +NSW: 300 # increased NSW from doped default to allow relaxation from initially distorted structure + +# Same as doped but with added comment information in INCAR file: ALGO: "Normal # Change to All if ZHEGV, FEXCP/F or ZBRENT errors encountered (done automatically by snb-run)" -EDIFFG: -0.01 -ENCUT: 300 -HFSCREEN: 0.208 # correct HSE screening parameter; see https://aip.scitation.org/doi/10.1063/1.2404663 -# Note this HFSCREEN value differs from the Materials Project MPHSERelaxSet default of 0.2! This should -# be consistent between all your defect/bulk/competing-phase calculations. IBRION: '2 # Typically more stable / reliable than "1" (RMM-DIIS), but change if ionic convergence is poor (done automatically by snb-run)' -ISIF: 2 -ISMEAR: 0 -ISPIN: '2 # Spin polarisation likely for defects' -ISYM: '0 # Symmetry breaking extremely likely for defects' -LASPH: true -LCHARG: false -LHFCALC: true -LORBIT: 11 # lm-decomposed orbital projections; useful for DOS analysis (e.g. sumo-dosplot) -LREAL: Auto -LWAVE: false -NCORE: 16 -NEDOS: 2000 # dense energy mesh output in OUTCAR; useful for DOS analysis (e.g. sumo-dosplot) -NELM: 40 -NSW: 300 -PREC: Accurate -PRECFOCK: Fast -SIGMA: 0.05 + +# Comments: +'# ShakeNBreak INCAR with coarse settings to maximise speed with sufficient accuracy for qualitative structure searching': '' \ No newline at end of file diff --git a/docs/conf.py b/docs/conf.py index e6dc239..d59de5c 100644 --- a/docs/conf.py +++ b/docs/conf.py @@ -25,7 +25,7 @@ author = 'Irea Mosquera-Lois, Seán R. Kavanagh' # The full version, including alpha/beta/rc tags -release = '3.2.1' +release = '3.2.2' # -- General configuration --------------------------------------------------- diff --git a/setup.py b/setup.py index e6434c2..d2138ba 100644 --- a/setup.py +++ b/setup.py @@ -130,7 +130,7 @@ def package_files(directory): setup( name="shakenbreak", - version="3.2.1", + version="3.2.2", description="Package to generate and analyse distorted defect structures, in order to " "identify ground-state and metastable defect configurations.", long_description=long_description, diff --git a/shakenbreak/analysis.py b/shakenbreak/analysis.py index 51878b8..0a5623e 100644 --- a/shakenbreak/analysis.py +++ b/shakenbreak/analysis.py @@ -108,7 +108,7 @@ def _get_distortion_filename(distortion) -> str: distortion (:obj:`str`): distortion label used for file names. """ - if isinstance(distortion, float) or isinstance(distortion, int): + if isinstance(distortion, (float, int)): if distortion != 0: distortion_label = f"Bond_Distortion_{round(distortion * 100, 1)+0}%" # as percentage with 1 decimal place (e.g. 50.0%) @@ -118,10 +118,11 @@ def _get_distortion_filename(distortion) -> str: if "_from_" in distortion and "Rattled" not in distortion: distortion_label = f"Bond_Distortion_{distortion}" # runs from other charge states - elif "Rattled_from_" in distortion: + elif "Rattled_from_" in distortion or distortion in [ + "Unperturbed", + "Rattled", + ]: distortion_label = distortion - elif distortion == "Unperturbed" or distortion == "Rattled": - distortion_label = distortion # e.g. "Unperturbed"/"Rattled" else: try: # try converting to float, in case user entered '0.5' distortion = float(distortion) @@ -281,15 +282,13 @@ def _sort_data( if verbose: if energy_diff and float(energy_diff) < -min_e_diff: print( - f"{defect_name}: Energy difference between minimum, found with " - f"{gs_distortion} bond distortion, and unperturbed: " - f"{energy_diff:+.2f} eV." + f"{defect_name}: Energy difference between minimum, found with {gs_distortion} bond " + f"distortion, and unperturbed: {energy_diff:+.2f} eV." ) elif energy_diff is None: print( - f"{defect_name}: Unperturbed energy not found in {energies_file}. " - f"Lowest energy structure found with {gs_distortion} bond " - f"distortion." + f"{defect_name}: Unperturbed energy not found in {energies_file}. Lowest energy " + f"structure found with {gs_distortion} bond distortion." ) return defect_energies_dict, energy_diff, gs_distortion @@ -1122,7 +1121,10 @@ def get_site_magnetizations( if not os.path.exists(f"{output_path}/{defect_species}"): raise FileNotFoundError(f"{output_path}/{defect_species} does not exist!") - if not defect_site: # look for defect site, in order to include the distance + defect_site_coords = None + if isinstance(defect_site, list) or isinstance(defect_site, np.ndarray): + defect_site_coords = defect_site + elif not defect_site: # look for defect site, in order to include the distance # between sites with significant magnetization and the defect if os.path.exists(f"{output_path}/distortion_metadata.json"): with open(f"{output_path}/distortion_metadata.json", "r") as f: @@ -1130,7 +1132,7 @@ def get_site_magnetizations( defect_species_without_charge = "_".join( defect_species.split("_")[0:-1] ) # remove charge state - defect_site = json.load(f)["defects"][ + defect_site_coords = json.load(f)["defects"][ defect_species_without_charge ]["unique_site"] except KeyError: @@ -1162,10 +1164,12 @@ def get_site_magnetizations( "found. Skipping magnetisation analysis." ) continue - if isinstance(defect_site, list) or isinstance(defect_site, np.ndarray): + if isinstance(defect_site_coords, list) or isinstance( + defect_site_coords, np.ndarray + ): # for vacancies, append fake atom structure.append( - species="V", coords=defect_site, coords_are_cartesian=False + species="V", coords=defect_site_coords, coords_are_cartesian=False ) defect_site = -1 # index of the added fake atom if not os.path.exists(f"{output_path}/{defect_species}/{dist_label}/OUTCAR"): diff --git a/shakenbreak/cli.py b/shakenbreak/cli.py index cd9ef6a..fcb08b8 100755 --- a/shakenbreak/cli.py +++ b/shakenbreak/cli.py @@ -863,10 +863,10 @@ def parse(defect, all, path, code): Parsed energies are written to a `yaml` file in the corresponding defect directory. """ if defect: - io.parse_energies(defect, path, code) + _ = io.parse_energies(defect, path, code) elif all: defect_dirs = _parse_defect_dirs(path) - [io.parse_energies(defect, path, code) for defect in defect_dirs] + _ = [io.parse_energies(defect, path, code) for defect in defect_dirs] else: # assume current directory is the defect folder try: @@ -878,7 +878,7 @@ def parse(defect, all, path, code): cwd = os.getcwd() defect = cwd.split("/")[-1] path = cwd.rsplit("/", 1)[0] - io.parse_energies(defect, path, code) + _ = io.parse_energies(defect, path, code) except Exception: raise Exception( f"Could not parse defect '{defect}' in directory '{path}'. Please either specify " @@ -952,8 +952,15 @@ def analyse(defect, all, path, code, ref_struct, verbose): def analyse_single_defect(defect, path, code, ref_struct, verbose): if not os.path.exists(f"{path}/{defect}") or not os.path.exists(path): - raise FileNotFoundError(f"Could not find {defect} in the directory {path}.") - io.parse_energies(defect, path, code) + orig_defect_name = defect + defect = defect.replace("+", "") # try with old name format + + if not os.path.exists(f"{path}/{defect}") or not os.path.exists(path): + raise FileNotFoundError( + f"Could not find {orig_defect_name} in the directory {path}." + ) + + _ = io.parse_energies(defect, path, code) defect_energies_dict = analysis.get_energies( defect_species=defect, output_path=path, verbose=verbose ) @@ -973,12 +980,13 @@ def analyse_single_defect(defect, path, code, ref_struct, verbose): for defect in defect_dirs: print(f"\nAnalysing {defect}...") analyse_single_defect(defect, path, code, ref_struct, verbose) + elif defect is None: # assume current directory is the defect folder if path != ".": warnings.warn( - "`--path` option ignored when running from within defect folder (" - "i.e. when `--defect` is not specified." + "`--path` option ignored when running from within defect folder (i.e. when `--defect` is " + "not specified." ) cwd = os.getcwd() defect = cwd.split("/")[-1] @@ -1002,10 +1010,10 @@ def analyse_single_defect(defect, path, code, ref_struct, verbose): analyse_single_defect(defect, orig_path, code, ref_struct, verbose) except Exception: raise Exception( - f"Could not analyse defect '{defect}' in directory '{path}'. Please either " - f"specify a defect to analyse (with option --defect), run from within a single " - f"defect directory (without setting --defect) or use the --all flag to analyse " - f"all defects in the specified/current directory." + f"Could not analyse defect '{defect}' in directory '{path}'. Please either specify a " + f"defect to analyse (with option --defect), run from within a single defect directory (" + f"without setting --defect) or use the --all flag to analyse all defects in the " + f"specified/current directory." ) @@ -1148,7 +1156,7 @@ def plot( for defect in defect_dirs: if verbose: print(f"Parsing {defect}...") - io.parse_energies(defect, path, code) + _ = io.parse_energies(defect, path, code) # Create defects_dict (matching defect name to charge states) defects_wout_charge = [defect.rsplit("_", 1)[0] for defect in defect_dirs] defects_dict = { @@ -1192,14 +1200,17 @@ def plot( else: orig_path = None try: - io.parse_energies(defect, path, code) + energies_file = io.parse_energies(defect, path, code) + defect_species = energies_file.rsplit("/", 1)[-1].replace( + ".yaml", "" + ) # in case '+' removed defect_energies_dict = analysis.get_energies( - defect_species=defect, + defect_species=defect_species, output_path=path, verbose=verbose, ) plotting.plot_defect( - defect_species=defect, + defect_species=defect_species, energies_dict=defect_energies_dict, output_path=path, add_colorbar=colorbar, @@ -1212,14 +1223,17 @@ def plot( ) except Exception: try: - io.parse_energies(defect, orig_path, code) + energies_file = io.parse_energies(defect, orig_path, code) + defect_species = energies_file.rsplit("/", 1)[-1].replace( + ".yaml", "" + ) # in case '+' removed defect_energies_dict = analysis.get_energies( - defect_species=defect, + defect_species=defect_species, output_path=orig_path, verbose=verbose, ) plotting.plot_defect( - defect_species=defect, + defect_species=defect_species, energies_dict=defect_energies_dict, output_path=orig_path, add_colorbar=colorbar, @@ -1392,17 +1406,13 @@ def groundstate( """ # determine if running from within a defect directory or from the top level directory if any( - [ - dir - for dir in os.listdir() - if os.path.isdir(dir) - and any( - [ - substring in dir - for substring in ["Bond_Distortion", "Rattled", "Unperturbed"] - ] - ) - ] + dir + for dir in os.listdir() + if os.path.isdir(dir) + and any( + substring in dir + for substring in ["Bond_Distortion", "Rattled", "Unperturbed"] + ) ): # distortion subfolders in cwd # check if defect folders also in cwd for dir in [dir for dir in os.listdir() if os.path.isdir(dir)]: @@ -1410,13 +1420,10 @@ def groundstate( try: defect_name = _format_defect_name(dir, include_site_info_in_name=False) except Exception: - try: + with contextlib.suppress(Exception): defect_name = _format_defect_name( f"{dir}_0", include_site_info_in_name=False ) - except Exception: - pass - if ( defect_name ): # recognised defect folder found in cwd, warn user and proceed diff --git a/shakenbreak/energy_lowering_distortions.py b/shakenbreak/energy_lowering_distortions.py index 2617936..3112ddc 100644 --- a/shakenbreak/energy_lowering_distortions.py +++ b/shakenbreak/energy_lowering_distortions.py @@ -65,9 +65,9 @@ def read_defects_directories(output_path: str = "./") -> dict: :obj:`dict`: Dictionary mapping defect names to a list of its charge states. """ - list_subdirectories = [ # Get only subdirectories in the current directory - i for i in next(os.walk(output_path))[1] - ] + list_subdirectories = list( + next(os.walk(output_path))[1] + ) # Only subdirectories in current directory for i in list( list_subdirectories ): # need to make copy of list when iterating over and @@ -173,16 +173,18 @@ def _compare_distortion( if struct_comparison_dict["Ground State"] == 0 } - if len(matching_distortion_dict) > 0: # if it matches _any_ other distortion + if matching_distortion_dict: # if it matches _any_ other distortion index = list(matching_distortion_dict.keys())[0] # should only be one if charge not in low_energy_defects[defect][index]["charges"]: # only print message if charge state not already stored (this can happen when using # the --metastable option with small noise in the energies) + formatted_charges = [ + f"{'+' if charge > 0 else ''}{charge}" + for charge in low_energy_defects[defect][index]["charges"] + ] print( - f"Low-energy distorted structure for {defect_species} " - f"already found with charge states " - f"{low_energy_defects[defect][index]['charges']}, " - f"storing together." + f"Low-energy distorted structure for {defect_species} already found with charge states " + f"{formatted_charges}, storing together." ) # Store together the info of all distortions leading to the same structure for property, value in zip( @@ -195,9 +197,8 @@ def _compare_distortion( # structure was not previously found, then add it to the list of distortions for this # defect print( - f"New (according to structure matching) low-energy " - f"distorted structure found for {defect_species}, " - f"adding to low_energy_defects['{defect}'] list." + f"New (according to structure matching) low-energy distorted structure found for" + f" {defect_species}, adding to low_energy_defects['{defect}'] list." ) low_energy_defects[defect].append( { @@ -275,26 +276,34 @@ def _prune_dict_across_charges( continue # charges in defect_pruning_dict that aren't already in this distortion entry - defect_species = f"{defect}_{'+' if charge > 0 else ''}{charge}" - comparison_results = compare_struct_to_distortions( - distortion_dict["structures"][0], - defect_species, - output_path, - code=code, - structure_filename=structure_filename, - stol=stol, - min_dist=min_dist, - verbose=verbose, + defect_species_snb_name = ( + f"{defect}_{'+' if charge > 0 else ''}{charge}" ) + for i in ["+", "", "+"]: # back to SnB name with "+" if all fail + defect_species = defect_species_snb_name.replace( + "+", i + ) # try with and without '+' + comparison_results = compare_struct_to_distortions( + distortion_dict["structures"][0], + defect_species, + output_path, + code=code, + structure_filename=structure_filename, + stol=stol, + min_dist=min_dist, + verbose=verbose, + ) + if comparison_results[0] is not None: + break + if comparison_results[0]: # structure found in distortion tests for this charge state. # Add it to the list to avoid redundant work print( f"Ground-state structure found for {defect} with charges " - f"{distortion_dict['charges']} has also been found for " - f"charge state {'+' if charge > 0 else ''}{charge} (according to " - f"structure matching). Adding this charge to the corresponding entry in " - f"low_energy_defects[{defect}]." + f"{distortion_dict['charges']} has also been found for charge state " + f"{'+' if charge > 0 else ''}{charge} (according to structure matching). Adding " + f"this charge to the corresponding entry in low_energy_defects[{defect}]." ) for property, value in zip( ["charges", "structures", "energy_diffs", "bond_distortions"], @@ -310,10 +319,9 @@ def _prune_dict_across_charges( distortion_dict["excluded_charges"].add(charge) elif comparison_results[0] is None: print( - f"Problem parsing structures for {defect_species}. " - f"This species will be skipped and will not be included " - f"in low_energy_defects (check relaxation " - f"folders with CONTCARs are present)." + f"Problem parsing structures for {defect_species}. This species will be skipped " + f"and will not be included in low_energy_defects (check relaxation folders with " + f"CONTCARs are present)." ) return low_energy_defects @@ -427,13 +435,17 @@ def get_energy_lowering_distortions( print(f"Parsing {defect_species}...") energies_file = f"{output_path}/{defect_species}/{defect_species}.yaml" - with warnings.catch_warnings(): # ignore warnings in case energies already parsed - # and output files deleted - if os.path.exists( - energies_file - ): # ignore parsing warnings _only_ if energies file already exists + with warnings.catch_warnings(): + if os.path.exists(energies_file) or os.path.exists( + energies_file.replace("+", "") + ): + # ignore parsing warnings in case energies already parsed and output files deleted, + # _only_ if energies file already exists warnings.simplefilter("ignore", category=UserWarning) - io.parse_energies(defect_species, output_path, code) + energies_file = io.parse_energies(defect_species, output_path, code) + defect_species = energies_file.rsplit("/", 1)[-1].replace( + ".yaml", "" + ) # in case '+' removed energies_dict, energy_diff, gs_distortion = analysis._sort_data( energies_file, verbose=verbose, min_e_diff=min_e_diff @@ -441,16 +453,13 @@ def get_energy_lowering_distortions( # Defect without data if energies_dict is None: print( - f"No data parsed for {defect_species}. This species will be " - f"skipped and will not be included in the low_energy_defects " - f"charge state lists (and so energy lowering distortions " - f"found for other charge states will not be applied for " - f"this species)." + f"No data parsed for {defect_species}. This species will be skipped and will not be " + f"included in the low_energy_defects charge state lists (and so energy lowering " + f"distortions found for other charge states will not be applied for this species)." ) defect_pruning_dict[defect].remove(charge) - # Parse only ground state distortion for each charge state - elif ( + elif ( # Parse only ground state distortion for each charge state energy_diff and float(energy_diff) < -min_e_diff and not metastable ): # if a significant energy drop occurred, then store this distorted defect bond_distortion = analysis._get_distortion_filename(gs_distortion) @@ -467,11 +476,11 @@ def get_energy_lowering_distortions( # problem parsing structure, user will have received appropriate # warning from io.read_vasp_structure() print( - f"Problem parsing final, low-energy structure for {gs_distortion} " - f"bond distortion of {defect_species} at {output_path}" - f"/{defect_species}/{bond_distortion}/{structure_filename}. This " - f"species will be skipped and will not be included in " - f"low_energy_defects (check relaxation calculation and folder)." + f"Problem parsing final, low-energy structure for {gs_distortion} bond " + f"distortion of {defect_species} at {output_path}/{defect_species}" + f"/{bond_distortion}/{structure_filename}. This species will be skipped and " + f"will not be included in low_energy_defects (check relaxation calculation " + f"and folder)." ) defect_pruning_dict[defect].remove(charge) continue @@ -494,12 +503,10 @@ def get_energy_lowering_distortions( verbose=verbose, ) - elif defect not in low_energy_defects: - # if defect not in dict, add it + else: # if defect not in dict, add it print( f"Energy lowering distortion found for {defect} with charge " - f"{'+' if charge > 0 else ''}{charge}. Adding to low_energy_defects " - f"dictionary." + f"{'+' if charge > 0 else ''}{charge}. Adding to low_energy_defects dictionary." ) low_energy_defects[defect] = [ { @@ -511,7 +518,7 @@ def get_energy_lowering_distortions( } ] - # Parse all energy-lowering distortions (ground-state and metastable) + # Parse all energy-lowering distortions (ground-state and metastable): elif metastable and energy_diff and float(energy_diff) < -min_e_diff: fav_energies_dict = { # favourable distortions "distortions": { @@ -541,12 +548,11 @@ def get_energy_lowering_distortions( # problem parsing structure, user will have received appropriate # warning from io.read_vasp_structure() print( - f"Problem parsing final, low-energy structure for " - f"{gs_distortion} bond distortion of {defect_species} " - f"at {output_path}/{defect_species}/{bond_distortion}/" - f"{structure_filename}. This species will be skipped and " - f"will not be included in low_energy_defects (check" - f"relaxation calculation and folder)." + f"Problem parsing final, low-energy structure for {gs_distortion} bond " + f"distortion of {defect_species} at {output_path}/{defect_species}" + f"/{bond_distortion}/{structure_filename}. This species will be skipped " + f"and will not be included in low_energy_defects (check relaxation " + f"calculation and folder)." ) defect_pruning_dict[defect].remove(charge) continue @@ -569,12 +575,11 @@ def get_energy_lowering_distortions( verbose=verbose, ) - elif defect not in low_energy_defects: - # if defect not in dict, add it + else: # if defect not in dict, add it print( f"Energy lowering distortion found for {defect} with charge " - f"{'+' if charge > 0 else ''}{charge}. Adding to " - f"low_energy_defects dictionary." + f"{'+' if charge > 0 else ''}{charge}. Adding to low_energy_defects " + f"dictionary." ) low_energy_defects[defect] = [ { @@ -588,36 +593,31 @@ def get_energy_lowering_distortions( # warning if all rattled distortions are higher energy than unperturbed elif gs_distortion == "Unperturbed" and all( - [ - value - energies_dict["Unperturbed"] > 0.1 - for value in energies_dict["distortions"].values() - ] + value - energies_dict["Unperturbed"] > 0.1 + for value in energies_dict["distortions"].values() ): warnings.warn( - f"All distortions for {defect} with charge {'+' if charge > 0 else ''}" - f"{charge} are >0.1 eV higher energy than unperturbed, indicating problems " - f"with the relaxations. You should first check if the calculations finished " - f"ok for this defect species and if this defect charge state is reasonable (" - f"often this is the result of an unreasonable charge state). If both checks " - f"pass, you likely need to adjust the `stdev` rattling parameter (can occur " - f"for hard/ionic/magnetic materials); see " - f"https://shakenbreak.readthedocs.io/en/latest/Tips.html#hard-ionic-materials. " - f"– This often indicates a complex PES with multiple minima, " - f"thus energy-lowering distortions particularly likely, so important to " - f"test with reduced `stdev`!" + f"All distortions for {defect} with charge {'+' if charge > 0 else ''}{charge} are " + f">0.1 eV higher energy than unperturbed, indicating problems with the relaxations. " + f"You should first check if the calculations finished ok for this defect species and " + f"if this defect charge state is reasonable (often this is the result of an " + f"unreasonable charge state). If both checks pass, you likely need to adjust the " + f"`stdev` rattling parameter (can occur for hard/ionic/magnetic materials); see " + f"https://shakenbreak.readthedocs.io/en/latest/Tips.html#hard-ionic-materials" + f"\nThis often indicates a complex PES with multiple minima, thus energy-lowering " + f"distortions particularly likely, so important to test with reduced `stdev`!" ) else: print( - f"No energy lowering distortion with energy difference greater than " - f"min_e_diff = {min_e_diff:.2f} eV found for {defect} with charge " + f"No energy lowering distortion with energy difference greater than min_e_diff = " + f"{min_e_diff:.2f} eV found for {defect} with charge " f"{'+' if charge > 0 else ''}{charge}." ) - # Screen through defects to check if any lower-energy distorted structures - # were already found with/without bond distortions for other charge states - # (i.e. found but higher energy, found but also with unperturbed, found - # but with energy lowering less than min_e_diff etc) + # Screen through defects to check if any lower-energy distorted structures were already found + # with/without bond distortions for other charge states (i.e. found but higher energy, found but + # also with unperturbed, found but with energy lowering less than min_e_diff etc) if low_energy_defects: print("\nComparing and pruning defect structures across charge states...") low_energy_defects = _prune_dict_across_charges( @@ -870,6 +870,11 @@ def write_retest_inputs( "excluded_charges" ]: # charges for which this distortion wasn't found defect_species = f"{defect}_{'+' if charge > 0 else ''}{charge}" + if not os.path.isdir( # change to old naming if this folder exists + f"{output_path}/{defect_species}" + ) and os.path.isdir(f"{output_path}/{defect_species.replace('+', '')}"): + defect_species = defect_species.replace("+", "") + distorted_charge = distortion_dict["charges"][ 0 ] # first charge state for which this distortion was found @@ -889,8 +894,8 @@ def write_retest_inputs( if os.path.exists(distorted_dir): print( - f"As {distorted_dir} already exists, it's assumed this " - f"structure has already been tested. Skipping..." + f"As {distorted_dir} already exists, it's assumed this structure has already " + f"been tested. Skipping..." ) continue @@ -898,8 +903,7 @@ def write_retest_inputs( if not os.path.exists(f"{output_path}/{defect_species}"): print( - f"Directory {output_path}/{defect_species} not found, " - f"creating..." + f"Directory {output_path}/{defect_species} not found, creating..." ) os.mkdir(f"{output_path}/{defect_species}") os.mkdir(distorted_dir) @@ -1154,10 +1158,9 @@ def _copy_castep_files( else: # only write input structure print( - f"No subfolders with CASTEP input file (`{input_filename}`) " - f"found in {output_path}/{defect_species}, so just writing " - f"distorted structure file to {distorted_dir} directory (in " - f"CASTEP `.cell` format)." + f"No subfolders with CASTEP input file (`{input_filename}`) found in {output_path}" + f"/{defect_species}, so just writing distorted structure file to {distorted_dir} " + f"directory (in CASTEP `.cell` format)." ) @@ -1264,24 +1267,29 @@ def _write_single_groundstate( print(f"Parsing {defect_species}...") energies_file = f"{output_path}/{defect_species}/{defect_species}.yaml" - with warnings.catch_warnings(): # ignore warnings in case energies already parsed - # and output files deleted - if os.path.exists( - energies_file - ): # ignore parsing warnings _only_ if energies file already exists + with warnings.catch_warnings(): + if os.path.exists(energies_file) or os.path.exists( + energies_file.replace("+", "") + ): + # ignore parsing warnings in case energies already parsed and output files deleted, + # _only_ if energies file already exists warnings.simplefilter("ignore", category=UserWarning) - io.parse_energies(defect_species, output_path) + energies_file = io.parse_energies(defect_species, output_path) + defect_species = energies_file.rsplit("/", 1)[-1].replace( + ".yaml", "" + ) # in case '+' removed + + if energies_file is None: + warnings.warn( + f"Energies file {energies_file} could not be parsed for {defect_species}, skipping this " + f"defect species" + ) + return # Get ground state distortion _, _, gs_distortion = analysis._sort_data( energies_file=energies_file, verbose=False ) - if gs_distortion is None: - warnings.warn( - f"Energies file {energies_file} could not be parsed for {defect_species}, " - f"skipping this defect species" - ) - return bond_distortion = analysis._get_distortion_filename(gs_distortion) @@ -1291,8 +1299,8 @@ def _write_single_groundstate( ) if not os.path.exists(origin_path): raise FileNotFoundError( - f"The structure file {structure_filename} is not present" - f" in the directory {output_path}/{defect_species}/{bond_distortion}" + f"The structure file {structure_filename} is not present in the directory " + f"{output_path}/{defect_species}/{bond_distortion}" ) # Destination path @@ -1307,8 +1315,8 @@ def _write_single_groundstate( ) if verbose: print( - f"{defect_species}: Ground state structure (found with " - f"{gs_distortion} distortion) saved to {destination_path}" + f"{defect_species}: Ground state structure (found with {gs_distortion} distortion) " + f"saved to {destination_path}" ) else: destination_path = f"{output_path}/{defect_species}/{groundstate_filename}" diff --git a/shakenbreak/input.py b/shakenbreak/input.py index 88d9f7b..ba93654 100755 --- a/shakenbreak/input.py +++ b/shakenbreak/input.py @@ -25,6 +25,10 @@ get_defect_name_from_entry, name_defect_entries, ) +from doped.utils.parsing import ( + get_defect_site_idxs_and_unrelaxed_structure, + get_defect_type_and_composition_diff, +) from doped.vasp import DefectDictSet from monty.json import MontyDecoder from monty.serialization import dumpfn, loadfn @@ -36,9 +40,8 @@ from pymatgen.entries.computed_entries import ComputedStructureEntry from pymatgen.io.ase import AseAtomsAdaptor from pymatgen.io.cp2k.inputs import Cp2kInput -from pymatgen.io.vasp.inputs import Kpoints, UnknownPotcarWarning +from pymatgen.io.vasp.inputs import Kpoints from pymatgen.io.vasp.sets import BadInputSetWarning, UserPotcarFunctional -from pymatgen.util.coord import pbc_diff from scipy.cluster.hierarchy import fcluster, linkage from scipy.spatial import Voronoi from scipy.spatial.distance import squareform @@ -383,7 +386,19 @@ def _create_vasp_input( os.makedirs(f"{output_path}/{defect_name}/{distortion}", exist_ok=True) dds.incar.write_file(f"{output_path}/{defect_name}/{distortion}/INCAR") dds.poscar.write_file(f"{output_path}/{defect_name}/{distortion}/POSCAR") - dds.kpoints.write_file(f"{output_path}/{defect_name}/{distortion}/KPOINTS") + try: + dds.kpoints.write_file( + f"{output_path}/{defect_name}/{distortion}/KPOINTS" + ) + except UnicodeEncodeError: + kpoints_settings = dds.kpoints.as_dict() + kpoints_settings["comment"] = ( + kpoints_settings["comment"] + .replace("Å⁻³", "Angstrom^(" "-3)") + .replace("Γ", "Gamma") + ) + kpoints = Kpoints.from_dict(kpoints_settings) + kpoints.write_file(f"{output_path}/{defect_name}/{distortion}/KPOINTS") def _get_bulk_comp(defect_object) -> Composition: @@ -455,20 +470,19 @@ def _get_defect_site( ) -def _get_defect_entry_from_defect( # from a PyCDT / old-doped defect object! +def _get_defect_entry_from_defect( defect: Defect, charge_state: int = 0, ): - """Generate a DefectEntry from a Defect object, whose defect structure + """ + Generate a DefectEntry from a Defect object, whose defect structure corresponds to the defect supercell (rather than unit cell). This is the case - when initialising Defects() from DOPED or from structures specified by the user. + when initialising Distortions() from an old doped/pycdt defect dict or from + structures specified by the user. """ defect_entry = DefectEntry( defect=defect, charge_state=charge_state, - # The Defect() created from `doped` output, refers to the - # supercell rather than unit cell, so we can use the - # Defect attributes to access the defect supercell frac coords sc_defect_frac_coords=defect.site.frac_coords, sc_entry=ComputedStructureEntry( structure=defect.defect_structure, @@ -656,7 +670,7 @@ def _get_voronoi_nodes( frac_coords = prim_structure.lattice.get_fractional_coords(vertex) vnode = PeriodicSite("V-", frac_coords, prim_structure.lattice) if np.all([-tol <= coord < 1 + tol for coord in frac_coords]): - if not any([p.distance(vnode) < tol for p in vnodes]): + if all(p.distance(vnode) >= tol for p in vnodes): vnodes.append(vnode) # cluster nodes that are within a certain distance of each other @@ -749,200 +763,6 @@ def _get_voronoi_multiplicity(site, structure): return multiplicity -def get_defect_type_and_composition_diff(bulk, defect): - """ - This code is pulled from `doped`. Will be replaced by importing from `doped` in future - versions, once issues with `pymatgen` compatibility has been resolved. - Get the difference in composition between a bulk structure and a defect structure. - Contributed by Dr. Alex Ganose (@ Imperial Chemistry) and refactored for extrinsic species - """ - bulk_comp = bulk.composition.get_el_amt_dict() - defect_comp = defect.composition.get_el_amt_dict() - - composition_diff = { - element: int(defect_amount - bulk_comp.get(element, 0)) - for element, defect_amount in defect_comp.items() - if int(defect_amount - bulk_comp.get(element, 0)) != 0 - } - - if len(composition_diff) == 1 and list(composition_diff.values())[0] == 1: - defect_type = "interstitial" - elif len(composition_diff) == 1 and list(composition_diff.values())[0] == -1: - defect_type = "vacancy" - elif len(composition_diff) == 2: - defect_type = "substitution" - else: - raise RuntimeError( - "Could not determine defect type from composition difference of bulk " - "and defect structures." - ) - - return defect_type, composition_diff - - -def get_defect_site_idxs_and_unrelaxed_structure( - bulk, defect, defect_type, composition_diff, unique_tolerance=1 -): - """ - This code is pulled from `doped`. Will be replaced by importing from `doped` in future - versions, once issues with `pymatgen` compatibility has been resolved. - Get the defect site and unrelaxed structure. - Contributed by Dr. Alex Ganose (@ Imperial Chemistry) and refactored for extrinsic species - """ - if defect_type == "substitution": - old_species = [el for el, amt in composition_diff.items() if amt == -1][0] - new_species = [el for el, amt in composition_diff.items() if amt == 1][0] - - bulk_new_species_coords = np.array( - [site.frac_coords for site in bulk if site.specie.name == new_species] - ) - defect_new_species_coords = np.array( - [site.frac_coords for site in defect if site.specie.name == new_species] - ) - - if bulk_new_species_coords.size > 0: # intrinsic substitution - # find coords of new species in defect structure, taking into account periodic boundaries - distance_matrix = np.linalg.norm( - pbc_diff(bulk_new_species_coords[:, None], defect_new_species_coords), - axis=2, - ) - site_matches = distance_matrix.argmin(axis=1) - - if len(np.unique(site_matches)) != len(site_matches): - raise RuntimeError( - "Could not uniquely determine site of new species in defect structure" - ) - - defect_site_idx = list( - set(np.arange(len(defect_new_species_coords), dtype=int)) - - set(site_matches) - )[0] - - else: # extrinsic substitution - defect_site_idx = 0 - - defect_coords = defect_new_species_coords[defect_site_idx] - - # now find the closest old_species site in the bulk structure to the defect site - # again, make sure to use periodic boundaries - bulk_old_species_coords = np.array( - [site.frac_coords for site in bulk if site.specie.name == old_species] - ) - distances = np.linalg.norm( - pbc_diff(bulk_old_species_coords, defect_coords), axis=1 - ) - original_site_idx = distances.argmin() - - # if there are any other matches with a distance within unique_tolerance of the located - # site then unique matching failed - if ( - len(distances[distances < distances[original_site_idx] * unique_tolerance]) - > 1 - ): - raise RuntimeError( - "Could not uniquely determine site of old species in bulk structure" - ) - - # currently, original_site_idx is indexed with respect to the old species only. - # Need to get the index in the full structure - bulk_coords = np.array([s.frac_coords for s in bulk]) - bulk_site_idx = np.linalg.norm( - pbc_diff(bulk_coords, bulk_old_species_coords[original_site_idx]), axis=1 - ).argmin() - - # create unrelaxed defect structure - unrelaxed_defect_structure = bulk.copy() - unrelaxed_defect_structure.remove_sites([bulk_site_idx]) - unrelaxed_defect_structure.append(new_species, bulk_coords[bulk_site_idx]) - defect_site_idx = len(unrelaxed_defect_structure) - 1 # last one to be added - - elif defect_type == "vacancy": - old_species = list(composition_diff.keys())[0] - - bulk_old_species_coords = np.array( - [site.frac_coords for site in bulk if site.specie.name == old_species] - ) - defect_old_species_coords = np.array( - [site.frac_coords for site in defect if site.specie.name == old_species] - ) - - # make sure to do take into account periodic boundaries - distance_matrix = np.linalg.norm( - pbc_diff(bulk_old_species_coords[:, None], defect_old_species_coords), - axis=2, - ) - site_matches = distance_matrix.argmin(axis=0) - - if len(np.unique(site_matches)) != len(site_matches): - raise RuntimeError( - "Could not uniquely determine site of vacancy in defect structure" - ) - - original_site_idx = list( - set(np.arange(len(bulk_old_species_coords), dtype=int)) - set(site_matches) - )[0] - - # currently, original_site_idx is indexed with respect to the old species only. - # Need to get the index in the full structure - bulk_coords = np.array([s.frac_coords for s in bulk]) - bulk_site_idx = np.linalg.norm( - pbc_diff(bulk_coords, bulk_old_species_coords[original_site_idx]), axis=1 - ).argmin() - - # create unrelaxed defect structure - unrelaxed_defect_structure = bulk.copy() - unrelaxed_defect_structure.remove_sites([bulk_site_idx]) - defect_site_idx = None - - elif defect_type == "interstitial": - new_species = list(composition_diff.keys())[0] - - bulk_new_species_coords = np.array( - [site.frac_coords for site in bulk if site.specie.name == new_species] - ) - defect_new_species_coords = np.array( - [site.frac_coords for site in defect if site.specie.name == new_species] - ) - - if bulk_new_species_coords.size > 0: # intrinsic interstitial - # make sure to take into account periodic boundaries - distance_matrix = np.linalg.norm( - pbc_diff(bulk_new_species_coords[:, None], defect_new_species_coords), - axis=2, - ) - site_matches = distance_matrix.argmin(axis=1) - - if len(np.unique(site_matches)) != len(site_matches): - raise RuntimeError( - "Could not uniquely determine site of interstitial in defect structure" - ) - - defect_site_idx = list( - set(np.arange(len(defect_new_species_coords), dtype=int)) - - set(site_matches) - )[0] - - else: # extrinsic interstitial - defect_site_idx = 0 - - defect_site_coords = defect_new_species_coords[defect_site_idx] - - # create unrelaxed defect structure - unrelaxed_defect_structure = bulk.copy() - unrelaxed_defect_structure.append(new_species, defect_site_coords) - bulk_site_idx = None - defect_site_idx = len(unrelaxed_defect_structure) - 1 # last one to be added - - else: - raise ValueError(f"Invalid defect type: {defect_type}") - - return ( - bulk_site_idx, - defect_site_idx, - unrelaxed_defect_structure, - ) - - def identify_defect( defect_structure, bulk_structure, defect_coords=None, defect_index=None ) -> Defect: @@ -1153,10 +973,9 @@ def _remove_matching_sites(bulk_site_list, defect_site_list): ) except Exception as exc: + # failed auto-site matching, rely on user input or raise error if no user input if defect_site_index is None and bulk_site_index is None: raise ValueError(failed_matching_error_message) from exc - else: - pass # failed auto-site matching, rely on user input or raise error if no user input if ( defect_site_index is None diff --git a/shakenbreak/io.py b/shakenbreak/io.py index 1498ef4..551270e 100644 --- a/shakenbreak/io.py +++ b/shakenbreak/io.py @@ -2,6 +2,8 @@ Module to parse input and output files for VASP, Quantum Espresso, FHI-aims, CASTEP and CP2K. """ + +import contextlib import datetime import os import warnings @@ -33,6 +35,7 @@ def parse_energies( """ Parse final energy for all distortions present in the given defect directory and write them to a `yaml` file in the defect directory. + Returns the energies_file path. Args: defect (:obj:`str`): @@ -52,7 +55,7 @@ def parse_energies( castep: "*.castep", fhi-aims: "aims.out") Default to the ShakeNBreak default filenames. - Returns: None + Returns: energies_file path. """ def _match(filename, grep_string): @@ -111,7 +114,7 @@ def parse_vasp_energy(defect_dir, dist, energy, outcar): if os.path.exists(os.path.join(defect_dir, dist, "OUTCAR")): outcar = os.path.join(defect_dir, dist, "OUTCAR") if outcar: # regrep faster than using Outcar/vasprun class - try: + with contextlib.suppress(IndexError): energy = _match( outcar, r"entropy=.*energy\(sigma->0\)\s+=\s+([\d\-\.]+)" )[0][0][ @@ -120,8 +123,6 @@ def parse_vasp_energy(defect_dir, dist, energy, outcar): converged = _match( outcar, "required accuracy" ) # check if ionic relaxation converged - except IndexError: # no energy match found in OUTCAR, not converged - pass if not converged: converged = _match(outcar, "considering this converged") return converged, energy, outcar @@ -166,9 +167,7 @@ def parse_castep_energy(defect_dir, dist, energy, castep_out): output_files = [ file for file in os.listdir(f"{defect_dir}/{dist}") if ".castep" in file ] - if len(output_files) >= 1 and os.path.exists( - f"{defect_dir}/{dist}/{output_files[0]}" - ): + if output_files and os.path.exists(f"{defect_dir}/{dist}/{output_files[0]}"): castep_out = f"{defect_dir}/{dist}/{output_files[0]}" elif os.path.exists(os.path.join(defect_dir, dist, filename)): castep_out = os.path.join(defect_dir, dist, filename) @@ -222,201 +221,195 @@ def parse_fhi_aims_energy(defect_dir, dist, energy, aims_out): path = os.path.dirname(path) defect_dir = f"{path}/{defect}" - if os.path.isdir(defect_dir): - dist_dirs = [ - dir - for dir in os.listdir(defect_dir) - if os.path.isdir(os.path.join(defect_dir, dir)) - and ( - any( - [ - substring in dir - for substring in ["Bond_Distortion", "Rattled", "Unperturbed"] - ] - ) - and "High_Energy" not in dir + if not os.path.isdir(defect_dir): + orig_defect_name = defect + defect = defect.replace( + "+", "" + ) # try removing '+' from defect name, old format + defect_dir = f"{path}/{defect}" # try removing '+' from defect name, old format + + if not os.path.isdir(defect_dir): + warnings.warn( + f"Defect folder '{orig_defect_name}' not found in '{path}'. Please check these folders " + f"and paths." ) - ] # parse distortion directories + return - # load previously-parsed energies file if present - energies_file = f"{path}/{defect}/{defect}.yaml" - if os.path.exists(energies_file): - try: - prev_energies_dict, _, _ = analysis._sort_data( - energies_file, verbose=False - ) - except Exception: - prev_energies_dict = {} - else: + dist_dirs = [ + dir + for dir in os.listdir(defect_dir) + if os.path.isdir(os.path.join(defect_dir, dir)) + and any( + substring in dir + for substring in [ + "Bond_Distortion", + "Rattled", + "Unperturbed", + ] # distortion directories + ) + and "High_Energy" not in dir + ] + + # load previously-parsed energies file if present + energies_file = f"{path}/{defect}/{defect}.yaml" + if os.path.exists(energies_file): + try: + prev_energies_dict, _, _ = analysis._sort_data(energies_file, verbose=False) + except Exception: prev_energies_dict = {} + else: + prev_energies_dict = {} - # Parse energies and write them to file - for dist in dist_dirs: - outcar = None - energy = None - converged = False - if code.lower() == "vasp": - converged, energy, outcar = parse_vasp_energy( - defect_dir, dist, energy, outcar - ) - elif code.lower() in [ - "espresso", - "quantum_espresso", - "quantum-espresso", - "quantumespresso", - ]: - converged, energy, outcar = parse_espresso_energy( - defect_dir, dist, energy, outcar - ) - elif code.lower() == "cp2k": - converged, energy, outcar = parse_cp2k_energy( - defect_dir, dist, energy, outcar - ) - elif code.lower() == "castep": - converged, energy, outcar = parse_castep_energy( - defect_dir, dist, energy, outcar - ) - elif code.lower() in ["fhi-aims", "fhi_aims", "fhiaims"]: - converged, energy, outcar = parse_fhi_aims_energy( - defect_dir, dist, energy, outcar - ) + # Parse energies and write them to file + for dist in dist_dirs: + outcar = None + energy = None + converged = False + if code.lower() == "vasp": + converged, energy, outcar = parse_vasp_energy( + defect_dir, dist, energy, outcar + ) + elif code.lower() in [ + "espresso", + "quantum_espresso", + "quantum-espresso", + "quantumespresso", + ]: + converged, energy, outcar = parse_espresso_energy( + defect_dir, dist, energy, outcar + ) + elif code.lower() == "cp2k": + converged, energy, outcar = parse_cp2k_energy( + defect_dir, dist, energy, outcar + ) + elif code.lower() == "castep": + converged, energy, outcar = parse_castep_energy( + defect_dir, dist, energy, outcar + ) + elif code.lower() in ["fhi-aims", "fhi_aims", "fhiaims"]: + converged, energy, outcar = parse_fhi_aims_energy( + defect_dir, dist, energy, outcar + ) + + if analysis._format_distortion_names(dist) != "Label_not_recognized": + dist_name = analysis._format_distortion_names(dist) + else: + dist_name = dist - if analysis._format_distortion_names(dist) != "Label_not_recognized": - dist_name = analysis._format_distortion_names(dist) + if energy: + if "Unperturbed" in dist: + energies[dist_name] = float(energy) else: - dist_name = dist + energies["distortions"][dist_name] = float(energy) - if energy: - if "Unperturbed" in dist: - energies[dist_name] = float(energy) - else: - energies["distortions"][dist_name] = float(energy) - - if not converged: - print(f"{dist} for {defect} is not fully relaxed") - - elif not outcar: - # check if energy not found, but was previously parsed, then add to dict - if dist_name in prev_energies_dict: - energies[dist_name] = prev_energies_dict[dist_name] - elif ( - "distortions" in prev_energies_dict - and dist_name in prev_energies_dict["distortions"] - ): - energies["distortions"][dist_name] = prev_energies_dict[ - "distortions" - ][dist_name] - else: - warnings.warn(f"No output file in {dist} directory") - - # only write energy file if energies have been parsed - if energies["distortions"]: - if "Unperturbed" in energies and all( - [ - value - energies["Unperturbed"] > 0.1 - for value in energies["distortions"].values() - ] - ): - warnings.warn( - f"All distortions parsed for {defect} are >0.1 eV higher energy than " - f"unperturbed, indicating problems with the relaxations. You should first " - f"check if the calculations finished ok for this defect species and if this " - f"defect charge state is reasonable (often this is the result of an " - f"unreasonable charge state). If both checks pass, you likely need to adjust " - f"the `stdev` rattling parameter (can occur for hard/ionic/magnetic " - f"materials); see https://shakenbreak.readthedocs.io/en/latest/Tips.html#hard" - f"-ionic-materials. – This often indicates a complex PES with multiple minima, " - f"thus energy-lowering distortions particularly likely, so important to test " - f"with reduced `stdev`!" - ) + if not converged: + print(f"{dist} for {defect} is not fully relaxed") + elif not outcar: + # check if energy not found, but was previously parsed, then add to dict + if dist_name in prev_energies_dict: + energies[dist_name] = prev_energies_dict[dist_name] elif ( - "Unperturbed" in energies - and all( - [ - value - energies["Unperturbed"] < -0.1 - for value in energies["distortions"].values() - ] - ) - and len(energies["distortions"]) > 2 + "distortions" in prev_energies_dict + and dist_name in prev_energies_dict["distortions"] ): - warnings.warn( - f"All distortions parsed for {defect} are <-0.1 eV lower energy than " - f"unperturbed. If this happens for multiple defects/charge states, " - f"it can indicate that a bulk phase transformation is occurring within your " - f"defect supercell. If so, see " - f"https://shakenbreak.readthedocs.io/en/latest/Tips.html#bulk-phase" - f"-transformations for advice on dealing with this phenomenon." - ) - - # if any entries in prev_energies_dict not in energies_dict, add to energies_dict and - # warn user about output files not being parsed for this entry - for key, value in prev_energies_dict.items(): - if key not in energies: - energies[key] = value - warnings.warn( - f"No output file in {key} directory, but previous parsed result " - f"found in {energies_file}, using this." - ) - elif key == "distortions": - for key2, value2 in prev_energies_dict["distortions"].items(): - if key2 not in energies["distortions"]: - energies["distortions"][key2] = value2 - warnings.warn( - f"No output file in {key2} directory, but previous parsed result " - f"found in {energies_file}, using this." - ) - - energies = sort_energies(energies) - save_file(energies, defect, path) - else: - # check if distortion directories were present but were all "*High_Energy*" - try: - high_energy_dist_dirs = [ - dir - for dir in os.listdir(defect_dir) - if os.path.isdir(os.path.join(defect_dir, dir)) - and ( - any( - [ - substring in dir - for substring in [ - "Bond_Distortion", - "Rattled", - "Unperturbed", - ] - ] - ) - and "High_Energy" in dir - ) + energies["distortions"][dist_name] = prev_energies_dict["distortions"][ + dist_name ] - except FileNotFoundError: # no "*High_Energy*" distortion folders - high_energy_dist_dirs = [] - if ( - high_energy_dist_dirs - ): # "*High_Energy*" distortion directories present and no distortion energies parsed - warnings.warn( - f"All distortions for {defect} gave positive energies or forces errors, " - f"indicating problems with these relaxations. You should first check that no " - f"user INCAR setting is causing this issue. If not, you likely need to adjust " - f"the `stdev` rattling parameter (can occur for hard/ionic/magnetic " - f"materials); see https://shakenbreak.readthedocs.io/en/latest/Tips.html#hard" - f"-ionic-materials." - ) else: + warnings.warn(f"No output file in {dist} directory") + + # only write energy file if energies have been parsed + if energies["distortions"]: + if "Unperturbed" in energies and all( + value - energies["Unperturbed"] > 0.1 + for value in energies["distortions"].values() + ): + warnings.warn( + f"All distortions parsed for {defect} are >0.1 eV higher energy than unperturbed, " + f"indicating problems with the relaxations. You should first check if the calculations " + f"finished ok for this defect species and if this defect charge state is reasonable (" + f"often this is the result of an unreasonable charge state). If both checks pass, " + f"you likely need to adjust the `stdev` rattling parameter (can occur for " + f"hard/ionic/magnetic materials); see " + f"https://shakenbreak.readthedocs.io/en/latest/Tips.html#hard-ionic-materials. – This " + f"often indicates a complex PES with multiple minima, thus energy-lowering distortions " + f"particularly likely, so important to test with reduced `stdev`!" + ) + + elif ( + "Unperturbed" in energies + and all( + value - energies["Unperturbed"] < -0.1 + for value in energies["distortions"].values() + ) + and len(energies["distortions"]) > 2 + ): + warnings.warn( + f"All distortions parsed for {defect} are <-0.1 eV lower energy than unperturbed. If " + f"this happens for multiple defects/charge states, it can indicate that a bulk phase " + f"transformation is occurring within your defect supercell. If so, see " + f"https://shakenbreak.readthedocs.io/en/latest/Tips.html#bulk-phase-transformations for " + f"advice on dealing with this phenomenon." + ) + + # if any entries in prev_energies_dict not in energies_dict, add to energies_dict and + # warn user about output files not being parsed for this entry + for key, value in prev_energies_dict.items(): + if key not in energies: + energies[key] = value warnings.warn( - f"Energies could not be parsed for defect '{defect}' in '{path}'. " - f"If these directories are correct, check calculations have converged, " - f"and that distortion subfolders match ShakeNBreak naming (e.g. " - f"Bond_Distortion_xxx, Rattled, Unperturbed)" + f"No output file in {key} directory, but previous parsed result found in " + f"{energies_file}, using this." ) + elif key == "distortions": + for key2, value2 in prev_energies_dict["distortions"].items(): + if key2 not in energies["distortions"]: + energies["distortions"][key2] = value2 + warnings.warn( + f"No output file in {key2} directory, but previous parsed result found in " + f"{energies_file}, using this." + ) + + energies = sort_energies(energies) + save_file(energies, defect, path) else: - warnings.warn( - f"Energies could not be parsed for defect '{defect}' in '{path}'. " - f"If these directories are correct, check calculations have converged, " - f"and that distortion subfolders match ShakeNBreak naming (e.g. " - f"Bond_Distortion_xxx, Rattled, Unperturbed)" - ) + # check if distortion directories were present but were all "*High_Energy*" + try: + high_energy_dist_dirs = [ + dir + for dir in os.listdir(defect_dir) + if os.path.isdir(os.path.join(defect_dir, dir)) + and any( + substring in dir + for substring in [ + "Bond_Distortion", + "Rattled", + "Unperturbed", + ] + ) + and "High_Energy" in dir + ] + except FileNotFoundError: # no "*High_Energy*" distortion folders + high_energy_dist_dirs = [] + if ( + high_energy_dist_dirs + ): # "*High_Energy*" distortion directories present and no distortion energies parsed + warnings.warn( + f"All distortions for {defect} gave positive energies or forces errors, indicating " + f"problems with these relaxations. You should first check that no user INCAR setting is " + f"causing this issue. If not, you likely need to adjust the `stdev` rattling parameter (" + f"can occur for hard/ionic/magnetic materials); see " + f"https://shakenbreak.readthedocs.io/en/latest/Tips.html#hard-ionic-materials." + ) + else: + warnings.warn( + f"Energies could not be parsed for defect '{defect}' in '{path}'. If these directories " + f"are correct, check calculations have converged, and that distortion subfolders match " + f"ShakeNBreak naming (e.g. Bond_Distortion_xxx, Rattled, Unperturbed)" + ) + + return energies_file # Parsing output structures of different codes @@ -471,7 +464,7 @@ def read_espresso_structure( """ # ase.io.espresso functions seem a bit buggy, so we use the following implementation if os.path.exists(filename): - with open(filename, "r") as f: + with open(filename, "r", encoding="utf-8") as f: file_content = f.read() else: warnings.warn( @@ -731,7 +724,7 @@ def parse_qe_input(path: str) -> dict: "ATOMIC_FORCES", "SOLVENTS", ] - with open(path, "r") as f: + with open(path, "r", encoding="utf-8") as f: lines = f.readlines() params = {} for line in lines: @@ -786,7 +779,7 @@ def parse_fhi_aims_input(path: str) -> dict: """ if not os.path.exists(path): raise FileNotFoundError(f"File {path} does not exist!") - with open(path, "r") as f: + with open(path, "r", encoding="utf-8") as f: lines = f.readlines() params = {} for line in lines: @@ -799,15 +792,13 @@ def parse_fhi_aims_input(path: str) -> dict: # Convent numeric values to float # (necessary when feeding into the ASE calculator) for i in range(len(values)): - try: + with contextlib.suppress( + Exception + ): # Convent numeric values to float values[i] = float(values[i]) - except Exception: - pass else: key, values = line.split()[0], line.split()[1] - try: # Convent numeric values to float + with contextlib.suppress(Exception): values = float(values) - except Exception: - pass params[key.strip()] = values return params diff --git a/shakenbreak/plotting.py b/shakenbreak/plotting.py index 0c31944..24eaa4f 100644 --- a/shakenbreak/plotting.py +++ b/shakenbreak/plotting.py @@ -847,13 +847,10 @@ def plot_all_defects( if verbose: warnings.warn( f"Path {output_path}/distortion_metadata.json does not exist, " - f"and distortion_metadata.json files not found in defect folders. " - "Will not parse its contents (to specify which neighbour atoms were distorted " - "in plot text)." + f"and distortion_metadata.json files not found in defect folders. Will not parse its " + f"contents (to specify which neighbour atoms were distorted in plot text)." ) distortion_metadata = None - num_nearest_neighbours = None - neighbour_atom = None figures = {} for defect, value in defects_dict.items(): @@ -861,16 +858,18 @@ def plot_all_defects( defect_species = f"{defect}_{'+' if charge > 0 else ''}{charge}" # Parse energies if not os.path.isdir(f"{output_path}/{defect_species}"): - warnings.warn( - f"Path {output_path}/{defect_species} does not exist! " - f"Skipping {defect_species}." - ) # if defect directory doesn't exist, skip defect - continue + if os.path.isdir(f"{output_path}/{defect_species.replace('+', '')}"): + defect_species = defect_species.replace("+", "") + else: + warnings.warn( + f"Path {output_path}/{defect_species} does not exist! Skipping {defect_species}." + ) # if defect directory doesn't exist, skip defect + continue + energies_file = f"{output_path}/{defect_species}/{defect_species}.yaml" if not os.path.exists(energies_file): warnings.warn( - f"Path {energies_file} does not exist. " - f"Skipping {defect_species}." + f"Path {energies_file} does not exist. Skipping {defect_species}." ) # skip defect continue energies_dict, energy_diff, gs_distortion = analysis._sort_data( @@ -903,7 +902,7 @@ def plot_all_defects( num_nearest_neighbours, neighbour_atom = _parse_distortion_metadata( distortion_metadata, defect, charge ) - else: + elif distortion_metadata is None: num_nearest_neighbours = None neighbour_atom = None diff --git a/tests/data/vasp/CdTe/vac_1_Cd_0/default_INCAR b/tests/data/vasp/CdTe/vac_1_Cd_0/default_INCAR index 9a186a5..4bd862e 100644 --- a/tests/data/vasp/CdTe/vac_1_Cd_0/default_INCAR +++ b/tests/data/vasp/CdTe/vac_1_Cd_0/default_INCAR @@ -1,5 +1,4 @@ -# KPAR = # no kpar, only one kpoint -# May want to change NCORE, KPAR, AEXX, ENCUT, NUPDOWN, ISPIN, POTIM = +# May want to change NCORE, KPAR, AEXX, ENCUT, IBRION, LREAL, NUPDOWN, ISPIN = Typical variable parameters # ShakeNBreak INCAR with coarse settings to maximise speed with sufficient accuracy for qualitative structure searching = AEXX = 0.25 ALGO = Normal # change to all if zhegv, fexcp/f or zbrent errors encountered (done automatically by snb-run) diff --git a/tests/data/vasp/v_O_s1_0/Bond_Distortion_-50.0%/CONTCAR b/tests/data/vasp/v_O_s1_0/Bond_Distortion_-50.0%/CONTCAR new file mode 100644 index 0000000..903c3fb --- /dev/null +++ b/tests/data/vasp/v_O_s1_0/Bond_Distortion_-50.0%/CONTCAR @@ -0,0 +1,199 @@ +-50.0% N(Distort)=2 ~[0.4,0.4,0.4] + 1.0000000000000000 + 10.7313600000000005 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 10.7313600000000005 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 10.7313600000000005 + Ce O + 32 63 +Direct + 0.4999918517013339 0.0029550806876812 -0.0011937269520288 + 0.7511274768739363 0.2538660883396902 -0.0011797930127579 + 0.7510848886053582 0.0028826058196095 0.2496142269971423 + 0.0006085845841661 0.0029365018451652 0.0001533222665932 + 0.2503118274811733 0.2528466603488710 -0.0018212484301936 + 0.5011708053599671 0.5037440888225733 -0.0016728672395262 + 0.7507872810454985 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0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 diff --git a/tests/data/vasp/v_O_s1_0/Bond_Distortion_-50.0%/OUTCAR b/tests/data/vasp/v_O_s1_0/Bond_Distortion_-50.0%/OUTCAR new file mode 100644 index 0000000..4cd43a8 --- /dev/null +++ b/tests/data/vasp/v_O_s1_0/Bond_Distortion_-50.0%/OUTCAR @@ -0,0 +1,129083 @@ + vasp.6.4.1 05Apr23 (build Jun 14 2023 15:52:41) gamma-only + executed on HPECrayEX_GCC date 2023.08.28 13:10:19 + running 128 mpi-ranks, with 1 threads/rank, on 1 nodes + distrk: each k-point on 128 cores, 1 groups + distr: one band on NCORE= 16 cores, 8 groups + + +-------------------------------------------------------------------------------------------------------- + + + INCAR: + ALGO = Normal + EDIFFG = -0.01 + ENCUT = 550 + HFSCREEN = 0.2 + IBRION = 2 + ISIF = 2 + ISMEAR = 0 + ISPIN = 2 + ISYM = 0 + LASPH = True + LCHARG = False + LHFCALC = True + LORBIT = 14 + LREAL = Auto + LWAVE = False + NCORE = 16 + NEDOS = 2000 + NELM = 40 + NSW = 300 + PREC = Accurate + PRECFOCK = Fast + SIGMA = 0.05 + NELECT = 762.0 + NUPDOWN = 0 + EDIFF = 1e-06 + ROPT = 1e-3 1e-3 + AEXX = 0.25 + + POTCAR: PAW_PBE Ce 23Dec2003 + POTCAR: PAW_PBE O 08Apr2002 + ----------------------------------------------------------------------------- +| | +| W W AA RRRRR N N II N N GGGG !!! | +| W W A A R R NN N II NN N G G !!! | +| W W A A R R N N N II N N N G !!! | +| W WW W AAAAAA RRRRR N N N II N N N G GGG ! | +| WW WW A A R R N NN II N NN G G | +| W W A A R R N N II N N GGGG !!! | +| | +| You use a magnetic or noncollinear calculation, but did not specify | +| the initial magnetic moment with the MAGMOM tag. Note that a | +| default of 0 will be used for all atoms. This ferromagnetic setup | +| may break the symmetry of the crystal, in particular it may rule | +| out finding an antiferromagnetic solution. Thence, we recommend | +| setting the initial magnetic moment manually or verifying carefully | +| that this magnetic setup is desired. | +| | + ----------------------------------------------------------------------------- + + POTCAR: PAW_PBE Ce 23Dec2003 + SHA256 = 00bd3101dba980d69718c826e9aff48526de61f93249f80fb0d1cde9afca69b7 Ce/POTCAR + COPYR = (c) Copyright 23Dec2003 Georg Kresse + COPYR = This file is part of the software VASP. Any use, copying, and all other rights are regul + COPYR = If you do not have a valid VASP license, you may not use, copy or distribute this file. + VRHFIN =Ce : [core= Kr 4d10] + LEXCH = PE + EATOM = 1063.0861 eV, 78.1346 Ry + + TITEL = PAW_PBE Ce 23Dec2003 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.800 partial core radius + POMASS = 140.115; ZVAL = 12.000 mass and valenz + RCORE = 2.700 outmost cutoff radius + RWIGS = 2.500; RWIGS = 1.323 wigner-seitz radius (au A) + ENMAX = 273.042; ENMIN = 204.781 eV + RCLOC = 1.810 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 580.196 + DEXC = 0.000 + RMAX = 2.749 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.810 radius for radial grids + RDEPT = 2.162 core radius for aug-charge + + Atomic configuration + 14 entries + n l j E occ. + 1 0 0.50 -40258.9816 2.0000 + 2 0 0.50 -6445.4884 2.0000 + 2 1 1.50 -5771.7470 6.0000 + 3 0 0.50 -1387.9739 2.0000 + 3 1 1.50 -1173.8158 6.0000 + 3 2 2.50 -869.9108 10.0000 + 4 0 0.50 -280.8706 2.0000 + 4 1 1.50 -210.9815 6.0000 + 4 2 2.50 -110.4558 10.0000 + 5 0 0.50 -40.5819 2.0000 + 6 0 0.50 -3.7444 2.0000 + 5 1 1.50 -23.2188 6.0000 + 5 2 2.50 -3.0598 1.0000 + 4 3 2.50 -5.3970 1.0000 + Description + l E TYP RCUT TYP RCUT + 0 -40.5819164 23 1.500 + 0 -3.7443793 23 2.300 + 1 -23.2188445 23 2.000 + 1 40.8174780 23 2.300 + 2 -3.0597556 23 2.500 + 2 13.6058260 23 2.500 + 3 -5.3970469 23 2.700 + 3 -5.8505052 23 2.700 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 3 read in + real space projection operators read in + non local Contribution for L= 3 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 8 + number of lm-projection operators is LMMAX = 32 + + POTCAR: PAW_PBE O 08Apr2002 + SHA256 = 818f92134a0a090dccd8ba1447fa70422a3b330e708bb4f08108d8ae51209ddf O/POTCAR + COPYR = (c) Copyright 08Apr2002 Georg Kresse + COPYR = This file is part of the software VASP. Any use, copying, and all other rights are regul + COPYR = If you do not have a valid VASP license, you may not use, copy or distribute this file. + VRHFIN =O: s2p4 + LEXCH = PE + EATOM = 432.3788 eV, 31.7789 Ry + + TITEL = PAW_PBE O 08Apr2002 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.200 partial core radius + POMASS = 16.000; ZVAL = 6.000 mass and valenz + RCORE = 1.520 outmost cutoff radius + RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) + ENMAX = 400.000; ENMIN = 300.000 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 605.392 + DEXC = 0.000 + RMAX = 1.553 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.550 radius for radial grids + RDEPT = 1.329 core radius for aug-charge + + Atomic configuration + 4 entries + n l j E occ. + 1 0 0.50 -514.6923 2.0000 + 2 0 0.50 -23.9615 2.0000 + 2 1 0.50 -9.0305 4.0000 + 3 2 1.50 -9.5241 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -23.9615318 23 1.200 + 0 -9.5240782 23 1.200 + 1 -9.0304911 23 1.520 + 1 8.1634956 23 1.520 + 2 -9.5240782 7 1.500 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + kinetic energy density of atom read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 13.98 + optimisation between [QCUT,QGAM] = [ 11.89, 23.91] = [ 39.56,160.12] Ry + Optimized for a Real-space Cutoff 1.54 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 0 11 11.886 8.553 0.17E-04 0.38E-05 0.96E-07 + 0 11 11.886 8.106 0.24E-04 0.79E-05 0.17E-06 + 1 11 11.886 4.160 0.51E-05 0.37E-06 0.81E-07 + 1 11 11.886 3.597 0.22E-04 0.13E-04 0.16E-06 + 2 10 11.886 8.183 0.23E-03 0.36E-03 0.16E-05 + 2 10 11.886 6.077 0.16E-03 0.25E-03 0.11E-05 + 3 10 11.886 116.013 0.53E-03 0.19E-03 0.39E-06 + 3 10 11.886 108.937 0.53E-03 0.19E-03 0.40E-06 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 24.76 + optimisation between [QCUT,QGAM] = [ 11.88, 24.01] = [ 39.54,161.47] Ry + Optimized for a Real-space Cutoff 1.02 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 0 7 11.883 20.381 0.41E-03 0.33E-03 0.19E-06 + 0 7 11.883 15.268 0.45E-03 0.35E-03 0.20E-06 + 1 7 11.883 5.964 0.64E-03 0.14E-03 0.21E-06 + 1 7 11.883 5.382 0.57E-03 0.16E-03 0.18E-06 + PAW_PBE Ce 23Dec2003 : + energy of atom 1 EATOM=-1063.0861 + kinetic energy error for atom= 0.0113 (will be added to EATOM!!) + PAW_PBE O 08Apr2002 : + energy of atom 2 EATOM= -432.3788 + kinetic energy error for atom= 0.0194 (will be added to EATOM!!) + + + POSCAR: -50.0% N(Distort)=2 ~[0.4,0.4,0.4] + positions in direct lattice + No initial velocities read in + exchange correlation table for LEXCH = 8 + RHO(1)= 0.500 N(1) = 2000 + RHO(2)= 100.500 N(2) = 4000 + + + +-------------------------------------------------------------------------------------------------------- + + + ion position nearest neighbor table + 1 0.507 0.021 0.997- 94 1.99 64 2.02 78 2.24 63 2.33 86 2.35 59 2.39 58 2.39 61 2.41 + + 2 0.753 0.279 0.997- 59 2.27 42 2.31 87 2.41 54 2.43 65 2.50 62 2.56 + 3 0.736 0.006 0.234- 46 2.08 81 2.10 61 2.11 64 2.30 70 2.40 66 2.51 62 2.52 + 4 0.006 0.016 0.973- 67 2.07 95 2.19 70 2.19 52 2.29 62 2.39 76 2.40 53 2.48 + 5 0.244 0.267 0.968- 50 1.90 86 2.06 92 2.28 44 2.42 53 2.43 + 6 0.539 0.513 0.992- 51 1.99 69 2.05 93 2.14 54 2.27 87 2.37 7 3.14 + 7 0.739 0.726 0.991- 69 1.92 88 2.21 55 2.31 61 2.37 52 2.43 51 2.45 6 3.14 + 8 0.252 0.993 0.238- 45 2.17 63 2.18 56 2.18 78 2.20 89 2.26 71 2.37 38 2.44 + 9 0.437 0.313 0.313- 17 1.90 72 1.98 68 2.04 20 2.78 21 3.17 + 10 0.757 0.502 0.210- 55 1.99 65 2.19 54 2.24 69 2.51 73 2.54 72 2.55 36 2.56 + 11 0.508 0.975 0.486- 81 2.12 71 2.23 74 2.25 48 2.31 46 2.39 91 2.46 45 2.48 + 12 0.732 0.223 0.511- 74 1.99 49 2.01 66 2.44 39 2.44 75 2.49 + 13 0.745 0.004 0.736- 76 1.91 48 2.05 94 2.24 59 2.30 85 2.37 74 2.39 + 14 0.014 0.506 0.999- 92 2.20 42 2.21 43 2.21 77 2.25 88 2.45 65 2.45 + 15 0.242 0.744 0.010- 43 2.05 56 2.06 77 2.14 95 2.32 93 2.41 78 2.49 60 2.57 + 16 0.028 0.236 0.229- 67 1.90 44 1.98 62 2.09 65 2.17 79 2.18 66 2.34 + 17 0.313 0.437 0.313- 9 1.90 68 2.26 80 2.39 79 2.54 20 3.00 21 3.04 + 18 0.509 0.742 0.279- 81 2.29 36 2.30 80 2.32 60 2.34 45 2.37 69 2.46 22 3.00 + 19 0.015 0.008 0.498- 38 2.05 41 2.22 49 2.23 37 2.37 89 2.39 82 2.40 66 2.53 + 20 0.273 0.228 0.493- 71 2.02 38 2.04 83 2.08 82 2.25 57 2.29 79 2.52 9 2.78 17 3.00 + + 21 0.481 0.508 0.529- 83 2.12 80 2.27 84 2.34 39 2.39 47 2.43 36 2.52 17 3.04 9 3.17 + + 22 0.714 0.753 0.469- 36 1.96 81 2.09 84 2.18 73 2.33 37 2.48 40 2.54 18 3.00 + 23 0.271 0.009 0.770- 86 2.13 53 2.23 95 2.32 57 2.37 58 2.38 91 2.44 + 24 0.485 0.259 0.762- 87 1.89 57 2.04 50 2.12 86 2.21 39 2.43 83 2.52 59 2.53 + 25 0.736 0.492 0.724- 39 1.90 75 2.09 51 2.15 84 2.21 88 2.33 42 2.37 40 2.38 87 2.44 + + 26 0.029 0.744 0.221- 34 1.97 56 2.05 77 2.14 55 2.28 + 27 0.034 0.522 0.482- 35 2.07 34 2.09 79 2.29 33 2.32 73 2.39 90 2.41 + 28 0.246 0.787 0.513- 89 1.97 41 2.00 91 2.01 45 2.11 47 2.35 80 2.42 34 2.53 + 29 0.004 0.262 0.745- 53 1.96 92 2.10 82 2.16 49 2.49 76 2.53 + 30 0.248 0.514 0.776- 90 2.06 92 2.28 43 2.28 35 2.38 47 2.40 93 2.43 50 2.43 + 31 0.498 0.744 0.753- 47 2.07 58 2.10 51 2.27 91 2.27 48 2.32 93 2.33 84 2.41 + 32 0.009 0.746 0.770- 52 2.07 43 2.16 90 2.33 95 2.37 85 2.42 40 2.47 41 2.48 88 2.51 + + 33 0.868 0.401 0.412- 27 2.32 + 34 0.103 0.666 0.370- 26 1.97 27 2.09 28 2.53 + 35 0.132 0.420 0.613- 27 2.07 30 2.38 + 36 0.638 0.608 0.387- 22 1.96 18 2.30 21 2.52 10 2.56 + 37 0.885 0.876 0.377- 19 2.37 22 2.48 + 38 0.154 0.105 0.410- 20 2.04 19 2.05 8 2.44 + 39 0.629 0.382 0.637- 25 1.90 21 2.39 24 2.43 12 2.44 + 40 0.857 0.649 0.627- 25 2.38 32 2.47 22 2.54 + 41 0.121 0.878 0.617- 28 2.00 19 2.22 32 2.48 + 42 0.873 0.415 0.881- 14 2.21 2 2.31 25 2.37 + 43 0.128 0.643 0.895- 15 2.05 32 2.16 14 2.21 30 2.28 + 44 0.136 0.358 0.143- 16 1.98 5 2.42 + 45 0.346 0.865 0.363- 28 2.11 8 2.17 18 2.37 11 2.48 + 46 0.606 0.107 0.336- 3 2.08 11 2.39 + 47 0.361 0.659 0.648- 31 2.07 28 2.35 30 2.40 21 2.43 + 48 0.621 0.888 0.648- 13 2.05 11 2.31 31 2.32 + 49 0.885 0.144 0.585- 12 2.01 19 2.23 29 2.49 + 50 0.372 0.360 0.887- 5 1.90 24 2.12 30 2.43 + 51 0.617 0.597 0.846- 6 1.99 25 2.15 31 2.27 7 2.45 + 52 0.902 0.848 0.893- 32 2.07 4 2.29 7 2.43 + 53 0.122 0.145 0.821- 29 1.96 23 2.23 5 2.43 4 2.48 + 54 0.606 0.376 0.139- 10 2.24 6 2.27 2 2.43 + 55 0.864 0.637 0.142- 10 1.99 26 2.28 7 2.31 + 56 0.143 0.863 0.124- 26 2.05 15 2.06 8 2.18 + 57 0.396 0.140 0.644- 24 2.04 20 2.29 23 2.37 + 58 0.404 0.866 0.874- 31 2.10 23 2.38 1 2.39 + 59 0.653 0.138 0.875- 2 2.27 13 2.30 1 2.39 24 2.53 + 60 0.386 0.615 0.152- 18 2.34 15 2.57 + 61 0.644 0.885 0.110- 3 2.11 7 2.37 1 2.41 + 62 0.897 0.137 0.124- 16 2.09 4 2.39 3 2.52 2 2.56 + 63 0.359 0.120 0.122- 8 2.18 1 2.33 + 64 0.600 0.128 0.121- 1 2.02 3 2.30 + 65 0.903 0.374 0.148- 16 2.17 10 2.19 14 2.45 2 2.50 + 66 0.880 0.142 0.358- 16 2.34 12 2.44 3 2.51 19 2.53 + 67 0.092 0.134 0.100- 16 1.90 4 2.07 + 68 0.392 0.359 0.134- 9 2.04 17 2.26 + 69 0.616 0.652 0.098- 7 1.92 6 2.05 18 2.46 10 2.51 + 70 0.881 0.909 0.094- 4 2.19 3 2.40 + 71 0.365 0.096 0.397- 20 2.02 11 2.23 8 2.37 + 72 0.617 0.352 0.331- 9 1.98 10 2.55 + 73 0.866 0.626 0.380- 22 2.33 27 2.39 10 2.54 + 74 0.609 0.118 0.602- 12 1.99 11 2.25 13 2.39 + 75 0.855 0.397 0.603- 25 2.09 12 2.49 + 76 0.853 0.105 0.835- 13 1.91 4 2.40 29 2.53 + 77 0.144 0.613 0.124- 26 2.14 15 2.14 14 2.25 + 78 0.383 0.898 0.112- 8 2.20 1 2.24 15 2.49 + 79 0.105 0.347 0.381- 16 2.18 27 2.29 20 2.52 17 2.54 + 80 0.368 0.633 0.402- 21 2.27 18 2.32 17 2.39 28 2.42 + 81 0.637 0.894 0.359- 22 2.09 3 2.10 11 2.12 18 2.29 + 82 0.125 0.157 0.624- 29 2.16 20 2.25 19 2.40 + 83 0.358 0.368 0.597- 20 2.08 21 2.12 24 2.52 + 84 0.636 0.634 0.616- 22 2.18 25 2.21 21 2.34 31 2.41 + 85 0.868 0.853 0.630- 13 2.37 32 2.42 + 86 0.365 0.144 0.883- 5 2.06 23 2.13 24 2.21 1 2.35 + 87 0.602 0.357 0.849- 24 1.89 6 2.37 2 2.41 25 2.44 + 88 0.853 0.604 0.869- 7 2.21 25 2.33 14 2.45 32 2.51 + 89 0.152 0.876 0.383- 28 1.97 8 2.26 19 2.39 + 90 0.141 0.618 0.655- 30 2.06 32 2.33 27 2.41 + 91 0.372 0.861 0.630- 28 2.01 31 2.27 23 2.44 11 2.46 + 92 0.103 0.384 0.861- 29 2.10 14 2.20 30 2.28 5 2.28 + 93 0.399 0.624 0.904- 6 2.14 31 2.33 15 2.41 30 2.43 + 94 0.612 0.927 0.876- 1 1.99 13 2.24 + 95 0.136 0.885 0.886- 4 2.19 15 2.32 23 2.32 32 2.37 + + +IMPORTANT INFORMATION: All symmetrisations will be switched off! +NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. + + +---------------------------------------------------------------------------------------- + + Primitive cell + + volume of cell : 1235.8458 + + direct lattice vectors reciprocal lattice vectors + 10.731360000 0.000000000 0.000000000 0.093184834 0.000000000 0.000000000 + 0.000000000 10.731360000 0.000000000 0.000000000 0.093184834 0.000000000 + 0.000000000 0.000000000 10.731360000 0.000000000 0.000000000 0.093184834 + + length of vectors + 10.731360000 10.731360000 10.731360000 0.093184834 0.093184834 0.093184834 + + position of ions in fractional coordinates (direct lattice) + 0.506845042 0.021356260 0.996679293 + 0.753073509 0.279036360 0.996707763 + 0.735896391 0.005793627 0.233858275 + 0.006270278 0.016092281 0.972781765 + 0.244466604 0.266691278 0.967959455 + 0.539094859 0.512524715 0.992007911 + 0.739102555 0.725508539 0.991100126 + 0.251529576 0.992665916 0.237540129 + 0.437499796 0.312500204 0.312500204 + 0.756673573 0.502143259 0.209697263 + 0.508438243 0.974764351 0.486072341 + 0.732236431 0.222931251 0.510561380 + 0.745112577 0.003646917 0.736018284 + 0.013628645 0.506478889 0.999215260 + 0.242155810 0.744427736 0.009866246 + 0.027719552 0.236439354 0.229261862 + 0.312500204 0.437499796 0.312500204 + 0.509309452 0.741917690 0.278905420 + 0.014517175 0.008484987 0.497628104 + 0.272822398 0.228118120 0.493251205 + 0.480692027 0.507899147 0.529498007 + 0.713886751 0.752788583 0.469466413 + 0.270748347 0.009205623 0.770289068 + 0.484925442 0.259174012 0.761590872 + 0.736455900 0.491690208 0.724420116 + 0.029276077 0.744304555 0.220995551 + 0.034060577 0.522152767 0.481760838 + 0.245913410 0.787002654 0.512699717 + 0.004083478 0.262099772 0.744990385 + 0.247744957 0.513916088 0.776406302 + 0.497900276 0.744181350 0.753425400 + 0.009125890 0.746145987 0.769923124 + 0.868233415 0.401308113 0.412232126 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0.143573781 0.882586435 + 0.602403118 0.356918227 0.849103097 + 0.852613683 0.603647813 0.869463101 + 0.152217088 0.876254197 0.382732616 + 0.140899605 0.617607106 0.655171071 + 0.371578525 0.861182648 0.630016758 + 0.103186959 0.383856968 0.861173972 + 0.399116967 0.623691047 0.904040607 + 0.611742880 0.926634835 0.876463929 + 0.135659864 0.885180199 0.885641900 + + ion indices of the primitive-cell ions + primitive index ion index + 1 1 + 2 2 + 3 3 + 4 4 + 5 5 + 6 6 + 7 7 + 8 8 + 9 9 + 10 10 + 11 11 + 12 12 + 13 13 + 14 14 + 15 15 + 16 16 + 17 17 + 18 18 + 19 19 + 20 20 + 21 21 + 22 22 + 23 23 + 24 24 + 25 25 + 26 26 + 27 27 + 28 28 + 29 29 + 30 30 + 31 31 + 32 32 + 33 33 + 34 34 + 35 35 + 36 36 + 37 37 + 38 38 + 39 39 + 40 40 + 41 41 + 42 42 + 43 43 + 44 44 + 45 45 + 46 46 + 47 47 + 48 48 + 49 49 + 50 50 + 51 51 + 52 52 + 53 53 + 54 54 + 55 55 + 56 56 + 57 57 + 58 58 + 59 59 + 60 60 + 61 61 + 62 62 + 63 63 + 64 64 + 65 65 + 66 66 + 67 67 + 68 68 + 69 69 + 70 70 + 71 71 + 72 72 + 73 73 + 74 74 + 75 75 + 76 76 + 77 77 + 78 78 + 79 79 + 80 80 + 81 81 + 82 82 + 83 83 + 84 84 + 85 85 + 86 86 + 87 87 + 88 88 + 89 89 + 90 90 + 91 91 + 92 92 + 93 93 + 94 94 + 95 95 + +---------------------------------------------------------------------------------------- + + + + KPOINTS: Gamma-only KPOINTS from ShakeNBreak + +Automatic generation of k-mesh. + Grid dimensions read from file: + generate k-points for: 1 1 1 + + Generating k-lattice: + + Cartesian coordinates Fractional coordinates (reciprocal lattice) + 0.093184834 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 + 0.000000000 0.093184834 0.000000000 0.000000000 1.000000000 0.000000000 + 0.000000000 0.000000000 0.093184834 0.000000000 0.000000000 1.000000000 + + Length of vectors + 0.093184834 0.093184834 0.093184834 + + Shift w.r.t. Gamma in fractional coordinates (k-lattice) + 0.000000000 0.000000000 0.000000000 + + + Subroutine IBZKPT returns following result: + =========================================== + + Found 1 irreducible k-points: + + Following reciprocal coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + + Following cartesian coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + + + Subroutine IBZKPT_HF returns following result: + ============================================== + + Found 1 k-points in 1st BZ + the following 1 k-points will be used (e.g. in the exchange kernel) + Following reciprocal coordinates: # in IRBZ + 0.000000 0.000000 0.000000 1.00000000 1 t-inv F + + +-------------------------------------------------------------------------------------------------------- + + + + + Dimension of arrays: + k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 464 + number of dos NEDOS = 2000 number of ions NIONS = 95 + non local maximal LDIM = 8 non local SUM 2l+1 LMDIM = 32 + total plane-waves NPLWV = 592704 + max r-space proj IRMAX = 7332 max aug-charges IRDMAX= 25476 + dimension x,y,z NGX = 84 NGY = 84 NGZ = 84 + dimension x,y,z NGXF= 168 NGYF= 168 NGZF= 168 + support grid NGXF= 168 NGYF= 168 NGZF= 168 + ions per type = 32 63 + NGX,Y,Z is equivalent to a cutoff of 13.01, 13.01, 13.01 a.u. + NGXF,Y,Z is equivalent to a cutoff of 26.03, 26.03, 26.03 a.u. + + SYSTEM = unknown system + POSCAR = -50.0% N(Distort)=2 ~[0.4,0.4,0.4] + + Startparameter for this run: + NWRITE = 2 write-flag & timer + PREC = accura normal or accurate (medium, high low for compatibility) + ISTART = 0 job : 0-new 1-cont 2-samecut + ICHARG = 2 charge: 1-file 2-atom 10-const + ISPIN = 2 spin polarized calculation? + LNONCOLLINEAR = F non collinear calculations + LSORBIT = F spin-orbit coupling + INIWAV = 1 electr: 0-lowe 1-rand 2-diag + LASPH = T aspherical Exc in radial PAW + Electronic Relaxation 1 + ENCUT = 550.0 eV 40.42 Ry 6.36 a.u. 20.52 20.52 20.52*2*pi/ulx,y,z + ENINI = 550.0 initial cutoff + ENAUG = 605.4 eV augmentation charge cutoff + NELM = 40; NELMIN= 2; NELMDL= -5 # of ELM steps + EDIFF = 0.1E-05 stopping-criterion for ELM + LREAL = T real-space projection + NLSPLINE = F spline interpolate recip. space projectors + LCOMPAT= F compatible to vasp.4.4 + GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 + LMAXPAW = -100 max onsite density + LMAXMIX = 2 max onsite mixed and CHGCAR + VOSKOWN= 0 Vosko Wilk Nusair interpolation + ROPT = -0.00100 -0.00100 + Ionic relaxation + EDIFFG = -.1E-01 stopping-criterion for IOM + NSW = 300 number of steps for IOM + NBLOCK = 1; KBLOCK = 300 inner block; outer block + IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG + NFREE = 1 steps in history (QN), initial steepest desc. (CG) + ISIF = 2 stress and relaxation + IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb + ISYM = 0 0-nonsym 1-usesym 2-fastsym + LCORR = T Harris-Foulkes like correction to forces + + POTIM = 0.5000 time-step for ionic-motion + TEIN = 0.0 initial temperature + TEBEG = 0.0; TEEND = 0.0 temperature during run + SMASS = -3.00 Nose mass-parameter (am) + estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.263E-26a.u. + SCALEE = 1.0000 scale energy and forces + NPACO = 256; APACO = 10.0 distance and # of slots for P.C. + PSTRESS= 0.0 pullay stress + + Mass of Ions in am + POMASS = 140.12 16.00 + Ionic Valenz + ZVAL = 12.00 6.00 + Atomic Wigner-Seitz radii + RWIGS = -1.00 -1.00 + virtual crystal weights + VCA = 1.00 1.00 + NELECT = 762.0000 total number of electrons + NUPDOWN= 0.0000 fix difference up-down + + DOS related values: + EMIN = 10.00; EMAX =-10.00 energy-range for DOS + EFERMI = 0.00; METHOD = LEGACY + ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus + + Electronic relaxation 2 (details) + IALGO = 38 algorithm + LDIAG = T sub-space diagonalisation (order eigenvalues) + LSUBROT= F optimize rotation matrix (better conditioning) + TURBO = 0 0=normal 1=particle mesh + IRESTART = 0 0=no restart 2=restart with 2 vectors + NREBOOT = 0 no. of reboots + NMIN = 0 reboot dimension + EREF = 0.00 reference energy to select bands + IMIX = 1 mixing-type and parameters + AMIX = 0.40; BMIX = 1.00 + AMIX_MAG = 1.60; BMIX_MAG = 1.00 + AMIN = 0.10 + WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 + + Intra band minimization: + WEIMIN = 0.0010 energy-eigenvalue tresh-hold + EBREAK = 0.54E-09 absolut break condition + DEPER = 0.30 relativ break condition + + TIME = 0.40 timestep for ELM + + volume/ion in A,a.u. = 13.01 87.79 + Fermi-wavevector in a.u.,A,eV,Ry = 1.393387 2.633119 26.416079 1.941527 + Thomas-Fermi vector in A = 2.517038 + + Write flags + LWAVE = F write WAVECAR + LDOWNSAMPLE = F k-point downsampling of WAVECAR + LCHARG = F write CHGCAR + LVTOT = F write LOCPOT, total local potential + LVHAR = F write LOCPOT, Hartree potential only + LELF = F write electronic localiz. function (ELF) + LORBIT = 14 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes + + + Dipole corrections + LMONO = F monopole corrections only (constant potential shift) + LDIPOL = F correct potential (dipole corrections) + IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions + EPSILON= 1.0000000 bulk dielectric constant + + Exchange correlation treatment: + GGA = -- GGA type + LEXCH = 8 internal setting for exchange type + LIBXC = F Libxc + VOSKOWN = 0 Vosko Wilk Nusair interpolation + EXXOEP = 0 0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP + LHFCALC = T Hartree Fock is set to + LSYMGRAD= F symmetrize gradient (conserves proper symmetry) + PRECFOCK=fast Normal, Fast or Accurate (Low or Medium for compatibility) + LRHFCALC= F long range Hartree Fock + LRSCOR = F long range correlation only (use DFT for short range part) + LTHOMAS = F Thomas Fermi screening in HF + LMODELHF= F short range full HF, long range fraction AEXX + FOCKCORR= 1 mode to apply convergence corrections + LFOCKACE= T use Adeptively-Compressed-Exchange operator + ENCUT4O = -1.0 cutoff for four orbital integrals eV + LMAXFOCK= 4 L truncation for augmentation on plane wave grid + LMAXFOCKAE= -1 L truncation for all-electron charge restoration on plane wave grid + NMAXFOCKAE= 1 number of basis functions for all-electron charge restoration + LFOCKAEDFT= F apply the AE augmentation even for DFT + NKREDX = 1 reduce k-point grid by + NKREDY = 1 reduce k-point grid by + NKREDZ = 1 reduce k-point grid by + SHIFTRED= F shift reduced grid of Gamma + HFKIDENT= F idential grid for each k-point + ODDONLY = F use only odd q-grid points + EVENONLY= F use only even q-grid points + HFALPHA = -1.0000 decay constant for conv. correction + MCALPHA = 0.0000 extent of test-charge in conv. correction in multipole expansion + AEXX = 0.2500 exact exchange contribution + HFSCREEN= 0.2000 screening length (either q_TF or 0.3 A-1) + HFSCREENC= 0.2000 screening length for correlation (either q_TF or 0.3 A-1) + HFRCUT = 0.0000 spherical cutoff for potential kernel + ALDAX = 0.7500 LDA exchange part + AGGAX = 0.7500 GGA exchange part + ALDAC = 1.0000 LDA correlation + AGGAC = 1.0000 GGA correlation + ENCUTFOCK= -1.0 apply spherical cutoff to Coloumb kernel + NBANDSGWLOW= 1 first orbital included in HF term + NBLOCK_FOCK= 64 blocking factor in FOCK_ACC + + Linear response parameters + LEPSILON= F determine dielectric tensor + LRPA = F only Hartree local field effects (RPA) + LNABLA = F use nabla operator in PAW spheres + LVEL = F velocity operator in full k-point grid + CSHIFT =0.1000 complex shift for real part using Kramers Kronig + OMEGAMAX= -1.0 maximum frequency + DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate + RTIME = -0.100 relaxation time in fs + (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) + DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time + + Optional k-point grid parameters + LKPOINTS_OPT = F use optional k-point grid + KPOINTS_OPT_MODE= 1 mode for optional k-point grid + + Orbital magnetization related: + ORBITALMAG= F switch on orbital magnetization + LCHIMAG = F perturbation theory with respect to B field + DQ = 0.001000 dq finite difference perturbation B field + LLRAUG = F two centre corrections for induced B field + LBONE = F B-component reconstruction in AE one-centre + LVGVCALC = T calculate vGv susceptibility + LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 + + Random number generation: + RANDOM_GENERATOR = DEFAULT + PCG_SEED = not used + + +-------------------------------------------------------------------------------------------------------- + + + conjugate gradient relaxation of ions + charge density and potential will be updated during run + spin polarized calculation + Variant of blocked Davidson + Davidson routine will perform the subspace rotation + perform sub-space diagonalisation + after iterative eigenvector-optimisation + Kerker-like mixing scheme + using additional bands 83 + real space projection scheme for non local part + use partial core corrections + calculate Harris-corrections to forces (improved forces if not selfconsistent) + use gradient corrections + use of overlap-Matrix (Vanderbilt PP) + Gauss-broadening in eV SIGMA = 0.05 + + +-------------------------------------------------------------------------------------------------------- + + + energy-cutoff : 550.00 + volume of cell : 1235.85 + direct lattice vectors reciprocal lattice vectors + 10.731360000 0.000000000 0.000000000 0.093184834 0.000000000 0.000000000 + 0.000000000 10.731360000 0.000000000 0.000000000 0.093184834 0.000000000 + 0.000000000 0.000000000 10.731360000 0.000000000 0.000000000 0.093184834 + + length of vectors + 10.731360000 10.731360000 10.731360000 0.093184834 0.093184834 0.093184834 + + + + k-points in units of 2pi/SCALE and weight: Gamma-only KPOINTS from ShakeNBreak + 0.00000000 0.00000000 0.00000000 1.000 + + k-points in reciprocal lattice and weights: Gamma-only KPOINTS from ShakeNBreak + 0.00000000 0.00000000 0.00000000 1.000 + + position of ions in fractional coordinates (direct lattice) + 0.50684504 0.02135626 0.99667929 + 0.75307351 0.27903636 0.99670776 + 0.73589639 0.00579363 0.23385828 + 0.00627028 0.01609228 0.97278177 + 0.24446660 0.26669128 0.96795946 + 0.53909486 0.51252472 0.99200791 + 0.73910256 0.72550854 0.99110013 + 0.25152958 0.99266592 0.23754013 + 0.43749980 0.31250020 0.31250020 + 0.75667357 0.50214326 0.20969726 + 0.50843824 0.97476435 0.48607234 + 0.73223643 0.22293125 0.51056138 + 0.74511258 0.00364692 0.73601828 + 0.01362865 0.50647889 0.99921526 + 0.24215581 0.74442774 0.00986625 + 0.02771955 0.23643935 0.22926186 + 0.31250020 0.43749980 0.31250020 + 0.50930945 0.74191769 0.27890542 + 0.01451718 0.00848499 0.49762810 + 0.27282240 0.22811812 0.49325120 + 0.48069203 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0.38274413 0.89842851 0.11165505 + 0.10454250 0.34706152 0.38146889 + 0.36822364 0.63325215 0.40217556 + 0.63671137 0.89363888 0.35915200 + 0.12499494 0.15678592 0.62373913 + 0.35807966 0.36787523 0.59678840 + 0.63635000 0.63446675 0.61550960 + 0.86753504 0.85303726 0.63005167 + 0.36498274 0.14357378 0.88258644 + 0.60240312 0.35691823 0.84910310 + 0.85261368 0.60364781 0.86946310 + 0.15221709 0.87625420 0.38273262 + 0.14089961 0.61760711 0.65517107 + 0.37157852 0.86118265 0.63001676 + 0.10318696 0.38385697 0.86117397 + 0.39911697 0.62369105 0.90404061 + 0.61174288 0.92663484 0.87646393 + 0.13565986 0.88518020 0.88564190 + + position of ions in cartesian coordinates (Angst): + 5.43913661 0.22918172 10.69572430 + 8.08150293 2.99443963 10.69602981 + 7.89716910 0.06217350 2.50961734 + 0.06728861 0.17269206 10.43927133 + 2.62345913 2.86196011 10.38752138 + 5.78522101 5.50008723 10.64559402 + 7.93157560 7.78569331 10.63585225 + 2.69925443 10.65265530 2.54912864 + 4.69496781 3.35355219 3.35355219 + 8.12013652 5.38868008 2.25033682 + 5.45623383 10.46054717 5.21621728 + 7.85789274 2.39235551 5.47901797 + 7.99607130 0.03913638 7.89847717 + 0.14625390 5.43520729 10.72293867 + 2.59866118 7.98872203 0.10587824 + 0.29746850 2.53731583 2.46029157 + 3.35355219 4.69496781 3.35355219 + 5.46558308 7.96178582 2.99303447 + 0.15578903 0.09105545 5.34022633 + 2.92775537 2.44801767 5.29325625 + 5.15847919 5.45044859 5.68223373 + 7.66097572 8.07844529 5.03801308 + 2.90549798 0.09878886 8.26624929 + 5.20390949 2.78128963 8.17290582 + 7.90317338 5.27650463 7.77401305 + 0.31417212 7.98740013 2.37158282 + 0.36551632 5.60340932 5.16994899 + 2.63898533 8.44560880 5.50196524 + 0.04382127 2.81268701 7.99476002 + 2.65864032 5.51501855 8.33189553 + 5.34314711 7.98607797 8.08527920 + 0.09793321 8.00716120 8.26232221 + 9.31732534 4.30658183 4.42381134 + 1.10344032 7.14437263 3.96946161 + 1.42050206 4.50259021 6.57388793 + 6.84609411 6.52833569 4.15159936 + 9.50053194 9.40247873 4.04259205 + 1.65260706 1.12328419 4.40170738 + 6.74883583 4.09469552 6.83544474 + 9.20185842 6.96786811 6.72630649 + 1.30133106 9.42372768 6.62391155 + 9.36561538 4.44821401 9.45030276 + 1.37215251 6.89719403 9.60714128 + 1.45972354 3.84016358 1.53457795 + 3.71436680 9.28259727 3.89523891 + 6.50161215 1.14435185 3.60324252 + 3.87227570 7.06894757 6.95631804 + 6.65970361 9.53362928 6.95787118 + 9.49269604 1.54898276 6.28080886 + 3.98780732 3.86307286 9.52356458 + 6.62605458 6.40550318 9.08155116 + 9.67764929 9.10010005 9.58353215 + 1.31184397 1.55899170 8.80965118 + 6.50422508 4.03868641 1.48873212 + 9.27261932 6.83309456 1.52484868 + 1.53421866 9.26641055 1.32839181 + 4.24539167 1.49883535 6.90684548 + 4.33872599 9.29181605 9.38346955 + 7.00244926 1.48255139 9.39337112 + 4.13875217 6.60130179 1.62648128 + 6.90630834 9.49370760 1.18176316 + 9.62563391 1.47386777 1.32882461 + 3.85397898 1.28717323 1.30970100 + 6.44096288 1.36999577 1.29504468 + 9.68617630 4.00892926 1.59191182 + 9.44187247 1.52047452 3.84067784 + 0.98838479 1.43521696 1.06933492 + 4.20288507 3.84797628 1.43566244 + 6.61388619 6.99551988 1.04817503 + 9.45713722 9.75280443 1.00780180 + 3.91355848 1.02717756 4.25541304 + 6.62030849 3.78033583 3.54910251 + 9.29296305 6.72202915 4.07323325 + 6.53657186 1.26608421 6.45660259 + 9.17751951 4.26073566 6.47299362 + 9.15485318 1.12305361 8.96570540 + 1.54284533 6.58100709 1.32775123 + 4.10736500 9.64135982 1.19821055 + 1.12188319 3.72444215 4.09367996 + 3.95154048 6.79565674 4.31589075 + 6.83277892 9.58996057 3.85418938 + 1.34136567 1.68252610 6.69356912 + 3.84268179 3.94780154 6.40435113 + 6.82890097 6.80869109 6.60525512 + 9.30983083 9.15424992 6.76131126 + 3.91676113 1.54074193 9.47135277 + 6.46460472 3.83021798 9.11203101 + 9.14970437 6.47796200 9.33052155 + 1.63349637 9.40339924 4.10724149 + 1.51204439 6.62776419 7.03087662 + 3.98754292 9.24166102 6.76093663 + 1.10733640 4.11930731 9.24156792 + 4.28306785 6.69305316 9.70158521 + 6.56483308 9.94405200 9.40564995 + 1.45581484 9.49918738 9.50414206 + + + +-------------------------------------------------------------------------------------------------------- + + + use parallel FFT for orbitals z direction half grid + k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18129 + + maximum and minimum number of plane-waves per node : 1139 1127 + + maximum number of plane-waves: 18129 + maximum index in each direction: + IXMAX= 20 IYMAX= 20 IZMAX= 20 + IXMIN= -20 IYMIN= -20 IZMIN= 0 + + + real space projection operators: + total allocation : 64601.56 KBytes + max/ min on nodes : 4826.94 3648.50 + + + parallel 3D FFT for wavefunctions: + minimum data exchange during FFTs selected (reduces bandwidth) + parallel 3D FFT for charge: + minimum data exchange during FFTs selected (reduces bandwidth) + + + FFT grid for exact exchange (Hartree Fock) + NGX = 42; NGY = 42; NGZ = 42 + + use parallel FFT for orbitals z direction half grid + + Radii for the augmentation spheres in the non-local exchange + for species 1 augmentation radius 1.554 (default was 1.151) + energy cutoff for augmentation 2200.0 + for species 2 augmentation radius 0.974 (default was 0.722) + energy cutoff for augmentation 2200.0 + + real space projection operators: + total allocation : 6912.98 KBytes + max/ min on nodes : 519.64 334.87 + + Maximum index for augmentation-charges in exchange 117 + SETUP_FOCK is finished + + total amount of memory used by VASP MPI-rank0 50111. kBytes +======================================================================= + + base : 30000. kBytes + nonlr-proj: 6400. kBytes + fftplans : 2850. kBytes + grid : 7961. kBytes + one-center: 294. kBytes + HF : 409. kBytes + wavefun : 2197. kBytes + + INWAV: cpu time 0.0000: real time 0.0000 + initial charge density was supplied: + charge density of overlapping atoms calculated + number of electron 762.0000000 magnetization 0.0000000 + keeping initial charge density in first step + + +-------------------------------------------------------------------------------------------------------- + + + Maximum index for non-local projection operator 835 + Maximum index for augmentation-charges 1022 (set IRDMAX) + + +-------------------------------------------------------------------------------------------------------- + + + First call to EWALD: gamma= 0.165 + Maximum number of real-space cells 3x 3x 3 + Maximum number of reciprocal cells 3x 3x 3 + + FEWALD: cpu time 0.0068: real time 0.0068 + + +--------------------------------------- Ionic step 1 ------------------------------------------- + + + + +--------------------------------------- Iteration 1( 1) --------------------------------------- + + + POTLOK: cpu time 0.1320: real time 0.1323 + SETDIJ: cpu time 1.3455: real time 1.3460 + EDDAV: cpu time 2.9292: real time 2.9322 + DOS: cpu time 0.0053: real time 0.0057 + -------------------------------------------- + LOOP: cpu time 4.4120: real time 4.4162 + + eigenvalue-minimisations : 1856 + total energy-change (2. order) :-0.3042539E+05 (-0.3315314E+05) + number of electron 762.0000000 magnetization 0.0000000 + augmentation part 762.0000000 magnetization 0.0000000 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54133.18983831 + -Hartree energ DENC = -10606.96533721 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 1959.61660286 + PAW double counting = 49059.49906516 -93112.93294000 + entropy T*S EENTRO = -0.00000690 + eigenvalues EBANDS = 11114.46910807 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -30425.39038834 eV + + energy without entropy = -30425.39038144 energy(sigma->0) = -30425.39038489 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 2) --------------------------------------- + + + EDDAV: cpu time 3.0073: real time 3.0202 + DOS: cpu time 0.0014: real time 0.0014 + -------------------------------------------- + LOOP: cpu time 3.0087: real time 3.0217 + + eigenvalue-minimisations : 1952 + total energy-change (2. order) :-0.9980733E+04 (-0.9236261E+04) + number of electron 762.0000000 magnetization 0.0000000 + augmentation part 762.0000000 magnetization 0.0000000 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54133.18983831 + -Hartree energ DENC = -10606.96533721 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 1959.61660286 + PAW double counting = 49059.49906516 -93112.93294000 + entropy T*S EENTRO = -0.00402696 + eigenvalues EBANDS = 1133.74017405 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -40406.12334242 eV + + energy without entropy = -40406.11931546 energy(sigma->0) = -40406.12132894 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 3) --------------------------------------- + + + EDDAV: cpu time 3.2108: real time 3.2292 + DOS: cpu time 0.0016: real time 0.0016 + -------------------------------------------- + LOOP: cpu time 3.2124: real time 3.2308 + + eigenvalue-minimisations : 2128 + total energy-change (2. order) :-0.4031187E+04 (-0.3616042E+04) + number of electron 762.0000000 magnetization 0.0000000 + augmentation part 762.0000000 magnetization 0.0000000 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54133.18983831 + -Hartree energ DENC = -10606.96533721 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 1959.61660286 + PAW double counting = 49059.49906516 -93112.93294000 + entropy T*S EENTRO = -0.22311091 + eigenvalues EBANDS = -2897.22773953 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -44437.31033996 eV + + energy without entropy = -44437.08722904 energy(sigma->0) = -44437.19878450 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 4) --------------------------------------- + + + EDDAV: cpu time 3.5931: real time 3.5954 + DOS: cpu time 0.0043: real time 0.0043 + -------------------------------------------- + LOOP: cpu time 3.5974: real time 3.5997 + + eigenvalue-minimisations : 2432 + total energy-change (2. order) :-0.1674133E+04 (-0.1597310E+04) + number of electron 762.0000000 magnetization 0.0000000 + augmentation part 762.0000000 magnetization 0.0000000 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54133.18983831 + -Hartree energ DENC = -10606.96533721 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 1959.61660286 + PAW double counting = 49059.49906516 -93112.93294000 + entropy T*S EENTRO = -0.36686015 + eigenvalues EBANDS = -4571.21656574 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -46111.44291541 eV + + energy without entropy = -46111.07605525 energy(sigma->0) = -46111.25948533 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 5) --------------------------------------- + + + POTLOK: cpu time 0.2759: real time 0.2911 + SETDIJ: cpu time 3.6622: real time 3.6637 + EDDAV: cpu time 29.6685: real time 29.6876 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0880: real time 0.0881 + MIXING: cpu time 0.0029: real time 0.0029 + -------------------------------------------- + LOOP: cpu time 33.6988: real time 33.7347 + + eigenvalue-minimisations : 2968 + total energy-change (2. order) : 0.4557341E+05 (-0.6104346E+03) + number of electron 761.9999998 magnetization -0.0000002 + augmentation part 14.2838376 magnetization 0.2373200 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54133.18983831 + -Hartree energ DENC = -10606.96533721 + -exchange EXHF = 1775.09790712 + -V(xc)+E(xc) XCENC = 1481.71133750 + PAW double counting = 49483.43986790 -48958.02010324 + entropy T*S EENTRO = -0.00052664 + eigenvalues EBANDS = -4874.22245240 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -538.03618728 eV + + energy without entropy = -538.03566064 energy(sigma->0) = -538.03592396 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 6) --------------------------------------- + + + POTLOK: cpu time 0.2792: real time 0.2955 + SETDIJ: cpu time 3.8203: real time 3.8223 + EDDAV: cpu time 27.5738: real time 27.5926 + DOS: cpu time 0.0020: real time 0.0020 + CHARGE: cpu time 0.0822: real time 0.0827 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.7582: real time 31.7957 + + eigenvalue-minimisations : 3040 + total energy-change (2. order) :-0.8132372E+03 (-0.1414302E+04) + number of electron 761.9999998 magnetization -0.0000001 + augmentation part 23.1154069 magnetization 0.6707379 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54133.18983831 + -Hartree energ DENC = -11250.19312221 + -exchange EXHF = 2023.64694257 + -V(xc)+E(xc) XCENC = 1503.56988554 + PAW double counting = 57515.87461907 -57071.27452820 + entropy T*S EENTRO = -0.10518220 + eigenvalues EBANDS = -5233.71516537 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1351.27343110 eV + + energy without entropy = -1351.16824890 energy(sigma->0) = -1351.22084000 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 7) --------------------------------------- + + + POTLOK: cpu time 0.2782: real time 0.2964 + SETDIJ: cpu time 3.8053: real time 3.8071 + EDDAV: cpu time 28.0939: real time 28.1137 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0796: real time 0.0796 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.2594: real time 32.2992 + + eigenvalue-minimisations : 3112 + total energy-change (2. order) : 0.3253309E+03 (-0.3141798E+03) + number of electron 761.9999998 magnetization -0.0000001 + augmentation part -4.1188272 magnetization 0.1873783 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54133.18983831 + -Hartree energ DENC = -11333.71454971 + -exchange EXHF = 1989.68322463 + -V(xc)+E(xc) XCENC = 1511.58950261 + PAW double counting = 60411.11837949 -59970.36173896 + entropy T*S EENTRO = -0.00036033 + eigenvalues EBANDS = -4795.18007322 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1025.94249580 eV + + energy without entropy = -1025.94213547 energy(sigma->0) = -1025.94231563 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 8) --------------------------------------- + + + POTLOK: cpu time 0.2799: real time 0.2965 + SETDIJ: cpu time 3.8149: real time 3.8168 + EDDAV: cpu time 27.9635: real time 27.9835 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0789: real time 0.0789 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 32.1396: real time 32.1781 + + eigenvalue-minimisations : 3408 + total energy-change (2. order) : 0.9118444E+02 (-0.9484885E+02) + number of electron 761.9999999 magnetization -0.0000000 + augmentation part -3.8366244 magnetization -0.0483483 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54133.18983831 + -Hartree energ DENC = -11530.28863719 + -exchange EXHF = 2118.97787287 + -V(xc)+E(xc) XCENC = 1538.25584098 + PAW double counting = 62825.85683562 -62323.28190245 + entropy T*S EENTRO = -0.03368417 + eigenvalues EBANDS = -4725.16750220 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -934.75805684 eV + + energy without entropy = -934.72437267 energy(sigma->0) = -934.74121476 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 9) --------------------------------------- + + + POTLOK: cpu time 0.2943: real time 0.2945 + SETDIJ: cpu time 3.8017: real time 3.8035 + EDDAV: cpu time 27.2489: real time 27.2681 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.1089: real time 0.1093 + MIXING: cpu time 0.0012: real time 0.0012 + -------------------------------------------- + LOOP: cpu time 31.4567: real time 31.4784 + + eigenvalue-minimisations : 2936 + total energy-change (2. order) : 0.6523123E+01 (-0.5295185E+02) + number of electron 761.9999998 magnetization -0.0000001 + augmentation part -1.1078057 magnetization -0.0327079 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54133.18983831 + -Hartree energ DENC = -11579.88042724 + -exchange EXHF = 2076.97117153 + -V(xc)+E(xc) XCENC = 1544.51114758 + PAW double counting = 64365.89430029 -63845.11668147 + entropy T*S EENTRO = -0.03990094 + eigenvalues EBANDS = -4651.49766346 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -928.23493402 eV + + energy without entropy = -928.19503307 energy(sigma->0) = -928.21498354 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 10) --------------------------------------- + + + POTLOK: cpu time 0.3189: real time 0.3353 + SETDIJ: cpu time 3.8393: real time 3.8413 + EDDAV: cpu time 27.7190: real time 27.7383 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0797: real time 0.0804 + MIXING: cpu time 0.0006: real time 0.0006 + -------------------------------------------- + LOOP: cpu time 31.9592: real time 31.9977 + + eigenvalue-minimisations : 2904 + total energy-change (2. order) :-0.2815632E+02 (-0.1549256E+03) + number of electron 761.9999999 magnetization -0.0000000 + augmentation part -0.7793494 magnetization -0.5384284 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54133.18983831 + -Hartree energ DENC = -11516.83594109 + -exchange EXHF = 2035.64111176 + -V(xc)+E(xc) XCENC = 1538.03165930 + PAW double counting = 64908.10827735 -64393.74499835 + entropy T*S EENTRO = -0.03314108 + eigenvalues EBANDS = -4688.48133756 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -956.39124999 eV + + energy without entropy = -956.35810890 energy(sigma->0) = -956.37467945 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 11) --------------------------------------- + + + POTLOK: cpu time 0.2949: real time 0.2950 + SETDIJ: cpu time 3.7066: real time 3.7085 + EDDAV: cpu time 27.4442: real time 27.4625 + DOS: cpu time 0.0048: real time 0.0048 + CHARGE: cpu time 0.0813: real time 0.0813 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.5326: real time 31.5529 + + eigenvalue-minimisations : 2760 + total energy-change (2. order) : 0.1464242E+02 (-0.9327288E+02) + number of electron 761.9999999 magnetization -0.0000001 + augmentation part -6.7855909 magnetization -0.1891040 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54133.18983831 + -Hartree energ DENC = -11492.70500547 + -exchange EXHF = 2032.13237612 + -V(xc)+E(xc) XCENC = 1533.10105114 + PAW double counting = 65663.88683901 -65153.27129250 + entropy T*S EENTRO = -0.07226479 + eigenvalues EBANDS = -4685.74364935 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -941.74882616 eV + + energy without entropy = -941.67656137 energy(sigma->0) = -941.71269376 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 12) --------------------------------------- + + + POTLOK: cpu time 0.2949: real time 0.2950 + SETDIJ: cpu time 3.6937: real time 3.6956 + EDDAV: cpu time 28.4031: real time 28.4237 + DOS: cpu time 0.0016: real time 0.0015 + CHARGE: cpu time 0.0786: real time 0.0792 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 32.4726: real time 32.4957 + + eigenvalue-minimisations : 3360 + total energy-change (2. order) :-0.1045769E+02 (-0.3765405E+02) + number of electron 761.9999999 magnetization -0.0000000 + augmentation part -9.0431720 magnetization 0.0368343 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54133.18983831 + -Hartree energ DENC = -11479.20346379 + -exchange EXHF = 2056.01887729 + -V(xc)+E(xc) XCENC = 1535.03633269 + PAW double counting = 65762.86591841 -65229.35719882 + entropy T*S EENTRO = -0.01442443 + eigenvalues EBANDS = -4758.47567542 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -952.20651439 eV + + energy without entropy = -952.19208996 energy(sigma->0) = -952.19930218 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 13) --------------------------------------- + + + POTLOK: cpu time 0.2789: real time 0.2963 + SETDIJ: cpu time 3.7201: real time 3.7221 + EDDAV: cpu time 27.3440: real time 27.3640 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0786: real time 0.0786 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.4241: real time 31.4635 + + eigenvalue-minimisations : 2968 + total energy-change (2. order) : 0.1180910E+02 (-0.2130408E+02) + number of electron 761.9999997 magnetization 0.0000000 + augmentation part -5.2595271 magnetization -0.0662693 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54133.18983831 + -Hartree energ DENC = -11556.77037625 + -exchange EXHF = 2082.44717546 + -V(xc)+E(xc) XCENC = 1541.34633948 + PAW double counting = 65775.60786538 -65224.69891653 + entropy T*S EENTRO = -0.00582807 + eigenvalues EBANDS = -4719.24679116 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -940.39741199 eV + + energy without entropy = -940.39158392 energy(sigma->0) = -940.39449795 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 14) --------------------------------------- + + + POTLOK: cpu time 0.2812: real time 0.2958 + SETDIJ: cpu time 3.8370: real time 3.8392 + EDDAV: cpu time 27.3619: real time 27.3812 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0803: real time 0.0803 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.5629: real time 31.5989 + + eigenvalue-minimisations : 3000 + total energy-change (2. order) :-0.8913588E+02 (-0.3280542E+03) + number of electron 761.9999998 magnetization -0.0000002 + augmentation part 4.0042046 magnetization 0.5543435 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54133.18983831 + -Hartree energ DENC = -11594.09027128 + -exchange EXHF = 2063.39569024 + -V(xc)+E(xc) XCENC = 1540.16794390 + PAW double counting = 65782.55728259 -65250.87875489 + entropy T*S EENTRO = -0.04128184 + eigenvalues EBANDS = -4731.56702160 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1029.53329320 eV + + energy without entropy = -1029.49201136 energy(sigma->0) = -1029.51265228 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 15) --------------------------------------- + + + POTLOK: cpu time 0.2784: real time 0.2959 + SETDIJ: cpu time 3.8293: real time 3.8314 + EDDAV: cpu time 27.0817: real time 27.1006 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0801: real time 0.0801 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.2720: real time 31.3103 + + eigenvalue-minimisations : 2448 + total energy-change (2. order) : 0.1919322E+02 (-0.3497211E+03) + number of electron 761.9999999 magnetization 0.0000001 + augmentation part -1.9737140 magnetization 0.6034038 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54133.18983831 + -Hartree energ DENC = -11618.05647345 + -exchange EXHF = 2024.87485778 + -V(xc)+E(xc) XCENC = 1533.38775602 + PAW double counting = 66275.33020442 -65776.78401357 + entropy T*S EENTRO = -0.07351930 + eigenvalues EBANDS = -4609.94200007 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1010.34006847 eV + + energy without entropy = -1010.26654917 energy(sigma->0) = -1010.30330882 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 16) --------------------------------------- + + + POTLOK: cpu time 0.2950: real time 0.2951 + SETDIJ: cpu time 3.7971: real time 3.7989 + EDDAV: cpu time 27.7805: real time 27.8001 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0776: real time 0.0777 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.9526: real time 31.9741 + + eigenvalue-minimisations : 2968 + total energy-change (2. order) : 0.4170815E+02 (-0.8110709E+02) + number of electron 761.9999998 magnetization -0.0000001 + augmentation part -8.3755635 magnetization 0.1060505 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54133.18983831 + -Hartree energ DENC = -11539.06781987 + -exchange EXHF = 2032.36872312 + -V(xc)+E(xc) XCENC = 1530.33650064 + PAW double counting = 65843.25968135 -65324.74246198 + entropy T*S EENTRO = -0.01140155 + eigenvalues EBANDS = -4671.69825916 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -968.63191778 eV + + energy without entropy = -968.62051622 energy(sigma->0) = -968.62621700 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 17) --------------------------------------- + + + POTLOK: cpu time 0.2793: real time 0.2962 + SETDIJ: cpu time 3.8472: real time 3.8493 + EDDAV: cpu time 26.9374: real time 26.9572 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0787: real time 0.0787 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.1450: real time 31.1838 + + eigenvalue-minimisations : 2560 + total energy-change (2. order) : 0.1045224E+01 (-0.1711479E+03) + number of electron 761.9999999 magnetization 0.0000001 + augmentation part -4.3505518 magnetization 0.7363737 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54133.18983831 + -Hartree energ DENC = -11599.65181366 + -exchange EXHF = 2077.68706031 + -V(xc)+E(xc) XCENC = 1536.69386683 + PAW double counting = 66328.90977306 -65797.22063106 + entropy T*S EENTRO = -0.04491020 + eigenvalues EBANDS = -4674.88315886 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -967.58669389 eV + + energy without entropy = -967.54178369 energy(sigma->0) = -967.56423879 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 18) --------------------------------------- + + + POTLOK: cpu time 0.2782: real time 0.2946 + SETDIJ: cpu time 3.7987: real time 3.8008 + EDDAV: cpu time 27.3892: real time 27.4094 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0796: real time 0.0797 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.5482: real time 31.5869 + + eigenvalue-minimisations : 2968 + total energy-change (2. order) :-0.1047629E+03 (-0.4505238E+03) + number of electron 761.9999998 magnetization -0.0000000 + augmentation part 5.3356298 magnetization 1.3146756 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54133.18983831 + -Hartree energ DENC = -11655.00082882 + -exchange EXHF = 2068.39095603 + -V(xc)+E(xc) XCENC = 1540.28048542 + PAW double counting = 66250.50692396 -65732.45171398 + entropy T*S EENTRO = -0.05962456 + eigenvalues EBANDS = -4704.93888163 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1072.34956389 eV + + energy without entropy = -1072.28993933 energy(sigma->0) = -1072.31975161 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 19) --------------------------------------- + + + POTLOK: cpu time 0.2811: real time 0.2950 + SETDIJ: cpu time 3.7932: real time 3.7952 + EDDAV: cpu time 27.0350: real time 27.0545 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.1039: real time 0.1039 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 31.2160: real time 31.2514 + + eigenvalue-minimisations : 2448 + total energy-change (2. order) :-0.1251834E+02 (-0.6205426E+03) + number of electron 761.9999997 magnetization -0.0000001 + augmentation part 2.7842541 magnetization 1.2842067 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54133.18983831 + -Hartree energ DENC = -11691.99062211 + -exchange EXHF = 2031.19290612 + -V(xc)+E(xc) XCENC = 1535.95044189 + PAW double counting = 66875.43688397 -66402.95791802 + entropy T*S EENTRO = -0.07180544 + eigenvalues EBANDS = -4593.35091096 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1084.86790487 eV + + energy without entropy = -1084.79609943 energy(sigma->0) = -1084.83200215 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 20) --------------------------------------- + + + POTLOK: cpu time 0.2776: real time 0.2944 + SETDIJ: cpu time 3.8339: real time 3.8359 + EDDAV: cpu time 27.6314: real time 27.6500 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0824: real time 0.0824 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.8277: real time 31.8651 + + eigenvalue-minimisations : 3080 + total energy-change (2. order) :-0.6445849E+02 (-0.5655218E+03) + number of electron 761.9999996 magnetization -0.0000000 + augmentation part 0.5224887 magnetization 0.0437417 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54133.18983831 + -Hartree energ DENC = -11652.54850716 + -exchange EXHF = 2035.29317027 + -V(xc)+E(xc) XCENC = 1532.49142092 + PAW double counting = 66328.01536713 -65848.02575553 + entropy T*S EENTRO = -0.00172822 + eigenvalues EBANDS = -4705.47348179 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1149.32639469 eV + + energy without entropy = -1149.32466647 energy(sigma->0) = -1149.32553058 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 21) --------------------------------------- + + + POTLOK: cpu time 0.2953: real time 0.2954 + SETDIJ: cpu time 3.8347: real time 3.8366 + EDDAV: cpu time 26.5583: real time 26.5785 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0834: real time 0.0834 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.7742: real time 30.7964 + + eigenvalue-minimisations : 2432 + total energy-change (2. order) : 0.2316856E+02 (-0.6856102E+03) + number of electron 761.9999997 magnetization -0.0000001 + augmentation part 4.6296561 magnetization 1.4157460 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54133.18983831 + -Hartree energ DENC = -11732.43267635 + -exchange EXHF = 2068.78321141 + -V(xc)+E(xc) XCENC = 1537.18370626 + PAW double counting = 67271.59222631 -66807.31056048 + entropy T*S EENTRO = -0.04209103 + eigenvalues EBANDS = -4624.85477112 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1126.15783530 eV + + energy without entropy = -1126.11574427 energy(sigma->0) = -1126.13678978 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 22) --------------------------------------- + + + POTLOK: cpu time 0.2804: real time 0.2973 + SETDIJ: cpu time 3.8120: real time 3.8138 + EDDAV: cpu time 27.4102: real time 27.4315 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0794: real time 0.0794 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.5843: real time 31.6242 + + eigenvalue-minimisations : 2768 + total energy-change (2. order) : 0.5052260E+01 (-0.4981396E+03) + number of electron 761.9999997 magnetization -0.0000002 + augmentation part 0.8840661 magnetization 0.6640548 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54133.18983831 + -Hartree energ DENC = -11697.61847768 + -exchange EXHF = 2041.97545735 + -V(xc)+E(xc) XCENC = 1535.75276169 + PAW double counting = 66447.26463732 -65981.37810956 + entropy T*S EENTRO = -0.03171107 + eigenvalues EBANDS = -4627.99325314 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1121.10557539 eV + + energy without entropy = -1121.07386431 energy(sigma->0) = -1121.08971985 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 23) --------------------------------------- + + + POTLOK: cpu time 0.2954: real time 0.2964 + SETDIJ: cpu time 3.8100: real time 3.8115 + EDDAV: cpu time 26.6883: real time 26.7069 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0814: real time 0.0814 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 30.8774: real time 30.8986 + + eigenvalue-minimisations : 2504 + total energy-change (2. order) :-0.3074930E+02 (-0.8664932E+03) + number of electron 761.9999996 magnetization 0.0000003 + augmentation part 1.7911115 magnetization 1.7495541 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54133.18983831 + -Hartree energ DENC = -11722.55317925 + -exchange EXHF = 2052.94481525 + -V(xc)+E(xc) XCENC = 1536.08593371 + PAW double counting = 68047.90664586 -67608.43462945 + entropy T*S EENTRO = -0.04081490 + eigenvalues EBANDS = -4618.68677026 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1151.85487935 eV + + energy without entropy = -1151.81406444 energy(sigma->0) = -1151.83447189 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 24) --------------------------------------- + + + POTLOK: cpu time 0.2810: real time 0.2954 + SETDIJ: cpu time 3.8355: real time 3.8374 + EDDAV: cpu time 27.3817: real time 27.4019 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0799: real time 0.0800 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.5807: real time 31.6172 + + eigenvalue-minimisations : 2656 + total energy-change (2. order) : 0.1544288E+03 (-0.1714967E+03) + number of electron 761.9999994 magnetization -0.0000004 + augmentation part -3.9454093 magnetization 0.0977927 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54133.18983831 + -Hartree energ DENC = -11616.77401150 + -exchange EXHF = 2039.09657022 + -V(xc)+E(xc) XCENC = 1533.81377661 + PAW double counting = 66569.86642285 -66085.11454548 + entropy T*S EENTRO = -0.03068689 + eigenvalues EBANDS = -4599.20673020 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -997.42608471 eV + + energy without entropy = -997.39539782 energy(sigma->0) = -997.41074127 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 25) --------------------------------------- + + + POTLOK: cpu time 0.2791: real time 0.2948 + SETDIJ: cpu time 3.8393: real time 3.8413 + EDDAV: cpu time 27.0322: real time 27.0513 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0784: real time 0.0784 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.2316: real time 31.2684 + + eigenvalue-minimisations : 2544 + total energy-change (2. order) :-0.1293297E+03 (-0.7465791E+03) + number of electron 761.9999981 magnetization 0.0000097 + augmentation part 6.3467891 magnetization 2.5501738 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54133.18983831 + -Hartree energ DENC = -11671.85618312 + -exchange EXHF = 2056.35253330 + -V(xc)+E(xc) XCENC = 1535.18587316 + PAW double counting = 67846.39711345 -67385.85678809 + entropy T*S EENTRO = -0.04252262 + eigenvalues EBANDS = -4667.85889560 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1126.75574983 eV + + energy without entropy = -1126.71322721 energy(sigma->0) = -1126.73448852 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 26) --------------------------------------- + + + POTLOK: cpu time 0.2795: real time 0.2965 + SETDIJ: cpu time 3.8136: real time 3.8157 + EDDAV: cpu time 27.1418: real time 27.1607 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0783: real time 0.0783 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.3153: real time 31.3534 + + eigenvalue-minimisations : 2472 + total energy-change (2. order) : 0.5029821E+02 (-0.4249328E+03) + number of electron 761.9999988 magnetization -0.0000041 + augmentation part -0.3733322 magnetization 1.1594570 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54133.18983831 + -Hartree energ DENC = -11614.47078521 + -exchange EXHF = 2024.68570738 + -V(xc)+E(xc) XCENC = 1532.67587172 + PAW double counting = 66629.64126146 -66169.55228369 + entropy T*S EENTRO = -0.01548285 + eigenvalues EBANDS = -4640.34494637 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1076.45753787 eV + + energy without entropy = -1076.44205502 energy(sigma->0) = -1076.44979644 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 27) --------------------------------------- + + + POTLOK: cpu time 0.2953: real time 0.2960 + SETDIJ: cpu time 3.8054: real time 3.8067 + EDDAV: cpu time 26.6376: real time 26.6555 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0788: real time 0.0788 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.8195: real time 30.8395 + + eigenvalue-minimisations : 2440 + total energy-change (2. order) :-0.8043609E+01 (-0.6549514E+03) + number of electron 761.9999994 magnetization -0.0000077 + augmentation part -1.6974384 magnetization 1.6727560 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54133.18983831 + -Hartree energ DENC = -11630.50481491 + -exchange EXHF = 2046.83607853 + -V(xc)+E(xc) XCENC = 1532.56123889 + PAW double counting = 67927.01010091 -67479.75546283 + entropy T*S EENTRO = -0.05268158 + eigenvalues EBANDS = -4641.51872573 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1084.50114702 eV + + energy without entropy = -1084.44846544 energy(sigma->0) = -1084.47480623 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 28) --------------------------------------- + + + POTLOK: cpu time 0.2948: real time 0.2957 + SETDIJ: cpu time 3.8106: real time 3.8122 + EDDAV: cpu time 27.8462: real time 27.8658 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0786: real time 0.0786 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.0325: real time 32.0546 + + eigenvalue-minimisations : 3000 + total energy-change (2. order) : 0.9730296E+02 (-0.1288159E+03) + number of electron 762.0000000 magnetization -0.0000008 + augmentation part -4.2140384 magnetization 0.2934698 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54133.18983831 + -Hartree energ DENC = -11553.45548054 + -exchange EXHF = 2041.43131256 + -V(xc)+E(xc) XCENC = 1532.36688336 + PAW double counting = 66666.06590337 -66165.80180926 + entropy T*S EENTRO = -0.01981555 + eigenvalues EBANDS = -4668.70829599 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -987.19818237 eV + + energy without entropy = -987.17836682 energy(sigma->0) = -987.18827460 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 29) --------------------------------------- + + + POTLOK: cpu time 0.2816: real time 0.2956 + SETDIJ: cpu time 3.7986: real time 3.8001 + EDDAV: cpu time 26.6603: real time 26.6794 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0794: real time 0.0794 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.8225: real time 30.8569 + + eigenvalue-minimisations : 2432 + total energy-change (2. order) :-0.1533745E+03 (-0.7455153E+03) + number of electron 761.9999891 magnetization 0.0001053 + augmentation part 6.7668085 magnetization 1.1321302 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54133.18983831 + -Hartree energ DENC = -11696.51175054 + -exchange EXHF = 2071.04454845 + -V(xc)+E(xc) XCENC = 1537.37429415 + PAW double counting = 67976.61161544 -67511.85529253 + entropy T*S EENTRO = -0.06928817 + eigenvalues EBANDS = -4678.08994010 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1140.57269362 eV + + energy without entropy = -1140.50340544 energy(sigma->0) = -1140.53804953 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 30) --------------------------------------- + + + POTLOK: cpu time 0.2799: real time 0.2952 + SETDIJ: cpu time 3.8163: real time 3.8183 + EDDAV: cpu time 27.4660: real time 27.4866 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0796: real time 0.0796 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.6439: real time 31.6819 + + eigenvalue-minimisations : 2760 + total energy-change (2. order) :-0.1315167E+02 (-0.6067588E+03) + number of electron 761.9999936 magnetization -0.0000555 + augmentation part 2.4710300 magnetization 1.2776996 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54133.18983831 + -Hartree energ DENC = -11677.21943131 + -exchange EXHF = 2031.14820606 + -V(xc)+E(xc) XCENC = 1533.66819614 + PAW double counting = 66719.57770052 -66265.51933159 + entropy T*S EENTRO = -0.02623468 + eigenvalues EBANDS = -4656.27658899 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1153.72436416 eV + + energy without entropy = -1153.69812948 energy(sigma->0) = -1153.71124682 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 31) --------------------------------------- + + + POTLOK: cpu time 0.2768: real time 0.2934 + SETDIJ: cpu time 3.8018: real time 3.8037 + EDDAV: cpu time 26.7469: real time 26.7668 + DOS: cpu time 0.0047: real time 0.0047 + CHARGE: cpu time 0.0806: real time 0.0806 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.9117: real time 30.9501 + + eigenvalue-minimisations : 2528 + total energy-change (2. order) : 0.9873033E+01 (-0.8653961E+03) + number of electron 762.0000560 magnetization -0.0002336 + augmentation part -0.6894021 magnetization 1.3815218 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54133.18983831 + -Hartree energ DENC = -11692.33743732 + -exchange EXHF = 2041.08406782 + -V(xc)+E(xc) XCENC = 1532.52377564 + PAW double counting = 68282.80964898 -67855.69705929 + entropy T*S EENTRO = -0.07328861 + eigenvalues EBANDS = -4613.08415809 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1143.85133118 eV + + energy without entropy = -1143.77804257 energy(sigma->0) = -1143.81468688 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 32) --------------------------------------- + + + POTLOK: cpu time 0.2824: real time 0.2953 + SETDIJ: cpu time 3.8327: real time 3.8349 + EDDAV: cpu time 27.6336: real time 27.6529 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0788: real time 0.0788 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.8296: real time 31.8640 + + eigenvalue-minimisations : 2888 + total energy-change (2. order) : 0.1192370E+03 (-0.2106404E+03) + number of electron 762.0000410 magnetization 0.0001031 + augmentation part -3.1793146 magnetization 0.3866859 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54133.18983831 + -Hartree energ DENC = -11586.76206651 + -exchange EXHF = 2043.03112769 + -V(xc)+E(xc) XCENC = 1532.16652039 + PAW double counting = 66684.05970298 -66196.69634431 + entropy T*S EENTRO = -0.00502529 + eigenvalues EBANDS = -4661.33132346 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1024.61428883 eV + + energy without entropy = -1024.60926354 energy(sigma->0) = -1024.61177619 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 33) --------------------------------------- + + + POTLOK: cpu time 0.2947: real time 0.2949 + SETDIJ: cpu time 3.8121: real time 3.8141 + EDDAV: cpu time 26.6672: real time 26.6853 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0985: real time 0.0991 + MIXING: cpu time 0.0012: real time 0.0012 + -------------------------------------------- + LOOP: cpu time 30.8753: real time 30.8962 + + eigenvalue-minimisations : 2488 + total energy-change (2. order) :-0.9965014E+02 (-0.7741348E+03) + number of electron 762.0000976 magnetization -0.0001126 + augmentation part 7.4974113 magnetization 1.2983265 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54133.18983831 + -Hartree energ DENC = -11692.58996910 + -exchange EXHF = 2062.27260755 + -V(xc)+E(xc) XCENC = 1535.68675435 + PAW double counting = 67993.14372450 -67535.02176854 + entropy T*S EENTRO = -0.02908164 + eigenvalues EBANDS = -4648.64981267 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1124.26442587 eV + + energy without entropy = -1124.23534423 energy(sigma->0) = -1124.24988505 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 34) --------------------------------------- + + + POTLOK: cpu time 0.2815: real time 0.2950 + SETDIJ: cpu time 3.8100: real time 3.8120 + EDDAV: cpu time 27.0233: real time 27.0424 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0787: real time 0.0787 + MIXING: cpu time 0.0008: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.1957: real time 31.2303 + + eigenvalue-minimisations : 2680 + total energy-change (2. order) : 0.4171849E+02 (-0.4578930E+03) + number of electron 762.0000908 magnetization -0.0000698 + augmentation part -0.2623091 magnetization 0.6723485 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54133.18983831 + -Hartree energ DENC = -11639.65879997 + -exchange EXHF = 2020.87668471 + -V(xc)+E(xc) XCENC = 1531.77080180 + PAW double counting = 66656.13525621 -66198.14267627 + entropy T*S EENTRO = -0.00119950 + eigenvalues EBANDS = -4614.44912411 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1082.54593743 eV + + energy without entropy = -1082.54473793 energy(sigma->0) = -1082.54533768 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 35) --------------------------------------- + + + POTLOK: cpu time 0.2952: real time 0.2953 + SETDIJ: cpu time 3.8729: real time 3.8750 + EDDAV: cpu time 26.6504: real time 26.6692 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0798: real time 0.0798 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.9007: real time 30.9217 + + eigenvalue-minimisations : 2488 + total energy-change (2. order) :-0.4795208E+02 (-0.8147569E+03) + number of electron 762.0002077 magnetization -0.0008323 + augmentation part 2.0393743 magnetization 1.0992136 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54133.18983831 + -Hartree energ DENC = -11673.72751270 + -exchange EXHF = 2047.87739804 + -V(xc)+E(xc) XCENC = 1533.07506913 + PAW double counting = 68216.73333356 -67782.67547158 + entropy T*S EENTRO = -0.04556077 + eigenvalues EBANDS = -4632.65838952 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1130.49801415 eV + + energy without 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ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54133.18983831 + -Hartree energ DENC = -11651.48470532 + -exchange EXHF = 2014.12251558 + -V(xc)+E(xc) XCENC = 1532.11921640 + PAW double counting = 66715.73327722 -66255.76455951 + entropy T*S EENTRO = -0.00213712 + eigenvalues EBANDS = -4552.06102164 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1036.41429470 eV + + energy without entropy = -1036.41215758 energy(sigma->0) = -1036.41322614 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 39) --------------------------------------- + + + POTLOK: cpu time 0.2787: real time 0.2971 + SETDIJ: cpu time 3.8345: real time 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The forces and other quantities evaluated | +| might not be reliable so examine the results carefully. If you find | +| spurious results, we suggest increasing NELM, if you were close to | +| convergence or switching to a different ALGO or adjusting the | +| density mixing parameters otherwise. | +| | + ----------------------------------------------------------------------------- + + + optimized coefficients for linear combined projectors, energy window -44.68 19.73 + species Ce NT= 1 L= 0 0.987 -0.068 + species Ce NT= 1 L= 1 0.969 0.026 + species Ce NT= 1 L= 2 0.723 -0.761 + species Ce NT= 1 L= 3 0.952 0.957 + species O NT= 2 L= 0 0.901 -0.969 + species O NT= 2 L= 1 0.851 -0.935 + + + + total charge + +# of ion s p d f tot +-------------------------------------------------- + 1 2.048 5.821 1.189 0.948 10.007 + 2 2.298 5.731 0.626 0.400 9.055 + 3 2.054 5.813 1.076 0.927 9.870 + 4 2.046 5.826 1.037 0.872 9.781 + 5 2.064 5.824 1.216 0.947 10.050 + 6 2.072 5.825 1.207 1.031 10.135 + 7 2.172 5.717 0.916 0.694 9.499 + 8 2.045 5.822 1.050 0.915 9.832 + 9 2.610 5.834 2.864 12.928 24.236 + 10 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+-------------------------------------------------------------------------------------------------------- + + + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0323: real time 0.0357 + FEWALD: cpu time 0.0057: real time 0.0058 + + real space projection operators: + total allocation : 64567.31 KBytes + max/ min on nodes : 4887.25 3628.44 + + ORTHCH: cpu time 0.2138: real time 0.2139 + LOOP+: cpu time 1214.1749: real time 1215.4398 + + +--------------------------------------- Ionic step 2 ------------------------------------------- + + + + +--------------------------------------- Iteration 2( 1) --------------------------------------- + + + POTLOK: cpu time 0.2666: real time 0.2666 + SETDIJ: cpu time 3.8556: real time 3.8578 + EDDAV: cpu time 26.4064: real time 26.4256 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0823: real time 0.0823 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 30.6132: real time 30.6346 + + eigenvalue-minimisations : 2296 + total energy-change (2. order) : 0.1692055E+04 (-0.3556162E+04) + number of electron 761.9992222 magnetization -0.0002872 + augmentation part 37.8691312 magnetization -0.9495072 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -52594.52942136 + -Hartree energ DENC = -12404.84859568 + -exchange EXHF = 1999.38922460 + -V(xc)+E(xc) XCENC = 1534.07265366 + PAW double counting = 68325.77361261 -67883.59088778 + entropy T*S EENTRO = -0.06835530 + eigenvalues EBANDS = -3712.17416977 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 558.13701900 eV + + energy without entropy = 558.20537430 energy(sigma->0) = 558.17119665 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 2) --------------------------------------- + + + POTLOK: cpu time 0.2829: real time 0.2960 + SETDIJ: cpu time 3.8238: real time 3.8259 + EDDAV: cpu time 28.3326: real time 28.3525 + DOS: cpu time 0.0053: real time 0.0053 + CHARGE: cpu time 0.0796: real time 0.0796 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 32.5250: real time 32.5600 + + eigenvalue-minimisations : 3328 + total energy-change (2. order) :-0.1214667E+04 (-0.1994594E+04) + number of electron 761.9995327 magnetization 0.0001720 + augmentation part 29.3581008 magnetization -0.1885281 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -52594.52942136 + -Hartree energ DENC = -11950.67310982 + -exchange EXHF = 1833.40867028 + -V(xc)+E(xc) XCENC = 1492.48409994 + PAW double counting = 71884.29817949 -71576.00806118 + entropy T*S EENTRO = -0.00169717 + eigenvalues EBANDS = -5039.62177028 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -656.53015210 eV + + energy without entropy = -656.52845494 energy(sigma->0) = -656.52930352 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 3) --------------------------------------- + + + POTLOK: cpu time 0.2820: real time 0.2999 + SETDIJ: cpu time 3.8046: real time 3.8063 + EDDAV: cpu time 26.5111: real time 26.5308 + DOS: cpu time 0.0055: real time 0.0055 + CHARGE: cpu time 0.0813: real time 0.0813 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 30.6853: real time 30.7246 + + eigenvalue-minimisations : 2384 + total energy-change (2. order) :-0.3740089E+03 (-0.1943315E+04) + number of electron 761.9997190 magnetization -0.0001033 + augmentation part 18.5902897 magnetization -0.2937132 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -52594.52942136 + -Hartree energ DENC = -12568.92015613 + -exchange EXHF = 1994.52372746 + -V(xc)+E(xc) XCENC = 1506.64897064 + PAW double counting = 78220.13766497 -78075.37391749 + entropy T*S EENTRO = -0.07683873 + eigenvalues EBANDS = -4807.06208020 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1030.53909285 eV + + energy without entropy = -1030.46225412 energy(sigma->0) = -1030.50067348 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 4) --------------------------------------- + + + POTLOK: cpu time 0.2801: real time 0.2970 + SETDIJ: cpu time 3.8670: real time 3.8691 + EDDAV: cpu time 28.3822: real time 28.4032 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0786: real time 0.0787 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.6102: real time 32.6502 + + eigenvalue-minimisations : 3384 + total energy-change (2. order) : 0.1360832E+03 (-0.6261472E+03) + number of electron 761.9998307 magnetization 0.0000617 + augmentation part 5.0320889 magnetization -0.0368001 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -52594.52942136 + -Hartree energ DENC = -12520.77876759 + -exchange EXHF = 2000.31600235 + -V(xc)+E(xc) XCENC = 1515.46312826 + PAW double counting = 78443.53309850 -78129.99819476 + entropy T*S EENTRO = -0.00765260 + eigenvalues EBANDS = -4902.56709226 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -894.45594144 eV + + energy without entropy = -894.44828885 energy(sigma->0) = -894.45211515 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 5) --------------------------------------- + + + POTLOK: cpu time 0.2819: real time 0.2958 + SETDIJ: cpu time 3.8168: real time 3.8188 + EDDAV: cpu time 27.2902: real time 27.3110 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.4690: real time 31.5057 + + eigenvalue-minimisations : 2896 + total energy-change (2. order) : 0.1004506E+03 (-0.4478023E+03) + number of electron 761.9998976 magnetization -0.0000372 + augmentation part 1.4121954 magnetization -0.6634077 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -52594.52942136 + -Hartree energ DENC = -12747.67598351 + -exchange EXHF = 2081.79387946 + -V(xc)+E(xc) XCENC = 1536.64456149 + PAW double counting = 80029.61073004 -79626.28514383 + entropy T*S EENTRO = -0.00050974 + eigenvalues EBANDS = -4767.67644270 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -794.00537215 eV + + energy without entropy = -794.00486241 energy(sigma->0) = -794.00511728 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 6) --------------------------------------- + + + POTLOK: cpu time 0.2803: real time 0.2958 + SETDIJ: cpu time 3.8149: real time 3.8163 + EDDAV: cpu time 26.9147: real time 26.9358 + DOS: cpu time 0.0055: real time 0.0055 + CHARGE: cpu time 0.0981: real time 0.0981 + MIXING: cpu time 0.0012: real time 0.0012 + -------------------------------------------- + LOOP: cpu time 31.1147: real time 31.1527 + + eigenvalue-minimisations : 2608 + total energy-change (2. order) :-0.1650103E+02 (-0.2899275E+03) + number of electron 761.9999378 magnetization 0.0000221 + augmentation part 5.2598271 magnetization -0.2614303 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -52594.52942136 + -Hartree energ DENC = -13060.03076141 + -exchange EXHF = 2085.70120457 + -V(xc)+E(xc) XCENC = 1550.69720711 + PAW double counting = 84242.07702076 -83777.63494669 + entropy T*S EENTRO = -0.00054011 + eigenvalues EBANDS = -4550.89912195 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -810.50640106 eV + + energy without entropy = -810.50586096 energy(sigma->0) = -810.50613101 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 7) --------------------------------------- + + + POTLOK: cpu time 0.3253: real time 0.3406 + SETDIJ: cpu time 3.7984: real time 3.7999 + EDDAV: cpu time 27.0099: real time 27.0302 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0799: real time 0.0799 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.2160: real time 31.2530 + + eigenvalue-minimisations : 2728 + total energy-change (2. order) :-0.1005876E+03 (-0.8108842E+03) + number of electron 761.9999620 magnetization -0.0000135 + augmentation part 5.3833373 magnetization -0.6033293 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -52594.52942136 + -Hartree energ DENC = -12997.41754853 + -exchange EXHF = 2047.26969445 + -V(xc)+E(xc) XCENC = 1548.73672462 + PAW double counting = 88647.66307787 -88192.51683209 + entropy T*S EENTRO = -0.03975032 + eigenvalues EBANDS = -4664.37289757 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -911.09399492 eV + + energy without entropy = -911.05424460 energy(sigma->0) = -911.07411976 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 8) --------------------------------------- + + + POTLOK: cpu time 0.2788: real time 0.2953 + SETDIJ: cpu time 3.8386: real time 3.8404 + EDDAV: cpu time 27.4382: real time 27.4562 + DOS: cpu time 0.0057: real time 0.0057 + CHARGE: cpu time 0.0789: real time 0.0789 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.6408: real time 31.6772 + + eigenvalue-minimisations : 2712 + total energy-change (2. order) : 0.1236691E+03 (-0.2070513E+03) + number of electron 761.9999764 magnetization 0.0000080 + augmentation part -7.1967687 magnetization -0.9222388 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -52594.52942136 + -Hartree energ DENC = -12960.73905379 + -exchange EXHF = 2024.89307632 + -V(xc)+E(xc) XCENC = 1540.64055406 + PAW double counting = 92283.83527230 -91783.29351528 + entropy T*S EENTRO = -0.03354975 + eigenvalues EBANDS = -4592.31121580 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -787.42489531 eV + + energy without entropy = -787.39134555 energy(sigma->0) = -787.40812043 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 9) --------------------------------------- + + + POTLOK: cpu time 0.2789: real time 0.2956 + SETDIJ: cpu time 3.8174: real time 3.8187 + EDDAV: cpu time 27.6864: real time 27.7063 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0786: real time 0.0786 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.8638: real time 31.9016 + + eigenvalue-minimisations : 3208 + total energy-change (2. order) : 0.6579036E+01 (-0.9959458E+02) + number of electron 761.9999849 magnetization -0.0000049 + augmentation part -10.5823806 magnetization -0.5781983 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -52594.52942136 + -Hartree energ DENC = -12906.18874189 + -exchange EXHF = 2062.96450606 + -V(xc)+E(xc) XCENC = 1541.82044693 + PAW double counting = 95111.17475193 -94550.15914508 + entropy T*S EENTRO = -0.04649018 + eigenvalues EBANDS = -4739.99472403 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -780.84585962 eV + + energy without entropy = -780.79936943 energy(sigma->0) = -780.82261453 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 10) --------------------------------------- + + + POTLOK: cpu time 0.2791: real time 0.2949 + SETDIJ: cpu time 3.7369: real time 3.7383 + EDDAV: cpu time 28.1009: real time 28.1208 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0782: real time 0.0782 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.1975: real time 32.2345 + + eigenvalue-minimisations : 3208 + total energy-change (2. order) :-0.1492817E+02 (-0.7108552E+02) + number of electron 761.9999901 magnetization 0.0000029 + augmentation part -5.0611027 magnetization -0.0414926 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -52594.52942136 + -Hartree energ DENC = -12938.51361840 + -exchange EXHF = 2087.48411421 + -V(xc)+E(xc) XCENC = 1547.34616419 + PAW double counting = 98198.47194612 -97594.34412278 + entropy T*S EENTRO = -0.01563453 + eigenvalues EBANDS = -4795.78641626 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -795.77403080 eV + + energy without entropy = -795.75839628 energy(sigma->0) = -795.76621354 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 11) --------------------------------------- + + + POTLOK: cpu time 0.2951: real time 0.2961 + SETDIJ: cpu time 3.7649: real time 3.7668 + EDDAV: cpu time 26.7799: real time 26.7997 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.1046: real time 0.1046 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.9473: real time 30.9700 + + eigenvalue-minimisations : 2552 + total energy-change (2. order) :-0.1623776E+03 (-0.7610863E+03) + number of electron 761.9999933 magnetization -0.0000019 + augmentation part 2.2450792 magnetization -0.6073838 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -52594.52942136 + -Hartree energ DENC = -12897.28514807 + -exchange EXHF = 2065.69632681 + -V(xc)+E(xc) XCENC = 1546.70954780 + PAW double counting = 100959.94514584 -100398.93621661 + entropy T*S EENTRO = -0.05839217 + eigenvalues EBANDS = -4933.80646220 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -958.15166196 eV + + energy without entropy = -958.09326979 energy(sigma->0) = -958.12246587 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 12) --------------------------------------- + + + POTLOK: cpu time 0.3052: real time 0.3171 + SETDIJ: cpu time 3.8286: real time 3.8303 + EDDAV: cpu time 27.5205: real time 27.5393 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0008: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.7342: real time 31.7666 + + eigenvalue-minimisations : 2712 + total energy-change (2. order) : 0.1524148E+03 (-0.1848883E+03) + number of electron 761.9999951 magnetization 0.0000010 + augmentation part -9.5610876 magnetization -0.1405401 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -52594.52942136 + -Hartree energ DENC = -12972.14142616 + -exchange EXHF = 2026.12134873 + -V(xc)+E(xc) XCENC = 1537.40307641 + PAW double counting = 101689.89885261 -101110.49869867 + entropy T*S EENTRO = -0.00962576 + eigenvalues EBANDS = -4676.09391533 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -805.73685153 eV + + energy without entropy = -805.72722577 energy(sigma->0) = -805.73203865 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 13) --------------------------------------- + + + POTLOK: cpu time 0.2796: real time 0.2960 + SETDIJ: cpu time 3.8251: real time 3.8266 + EDDAV: cpu time 27.0146: real time 27.0334 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0799: real time 0.0799 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.2015: real time 31.2383 + + eigenvalue-minimisations : 2744 + total energy-change (2. order) : 0.1063971E+02 (-0.1546885E+03) + number of electron 761.9999961 magnetization -0.0000007 + augmentation part -12.1112591 magnetization -0.4694135 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -52594.52942136 + -Hartree energ DENC = -12924.75066563 + -exchange EXHF = 2075.28323910 + -V(xc)+E(xc) XCENC = 1541.45159629 + PAW double counting = 101865.30403579 -101259.01218825 + entropy T*S EENTRO = -0.02062146 + eigenvalues EBANDS = -4792.93607360 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -795.09714112 eV + + energy without entropy = -795.07651965 energy(sigma->0) = -795.08683039 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 14) --------------------------------------- + + + POTLOK: cpu time 0.2833: real time 0.2947 + SETDIJ: cpu time 3.7409: real time 3.7428 + EDDAV: cpu time 28.0343: real time 28.0556 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0782: real time 0.0782 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.1388: real time 32.1735 + + eigenvalue-minimisations : 3280 + total energy-change (2. order) :-0.1083768E+02 (-0.5323488E+02) + number of electron 761.9999968 magnetization 0.0000004 + augmentation part -5.5747231 magnetization -0.1559609 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -52594.52942136 + -Hartree energ DENC = -12988.37154315 + -exchange EXHF = 2092.42866870 + -V(xc)+E(xc) XCENC = 1548.13622780 + PAW double counting = 100980.04963505 -100343.69239907 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4794.06894511 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -805.93481914 eV + + energy without entropy = -805.93481914 energy(sigma->0) = -805.93481914 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 15) --------------------------------------- + + + POTLOK: cpu time 0.2801: real time 0.2958 + SETDIJ: cpu time 3.8005: real time 3.8025 + EDDAV: cpu time 26.8459: real time 26.8664 + DOS: cpu time 0.0056: real time 0.0056 + CHARGE: cpu time 0.0812: real time 0.0812 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.0142: real time 31.0524 + + eigenvalue-minimisations : 2616 + total energy-change (2. order) :-0.1877538E+03 (-0.8733261E+03) + number of electron 761.9999973 magnetization -0.0000004 + augmentation part 3.0188776 magnetization 0.0489514 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -52594.52942136 + -Hartree energ DENC = -12924.87324504 + -exchange EXHF = 2076.68603022 + -V(xc)+E(xc) XCENC = 1549.29674992 + PAW double counting = 99857.08177997 -99289.62166539 + entropy T*S EENTRO = -0.05038035 + eigenvalues EBANDS = -4961.79139341 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -993.68858742 eV + + energy without entropy = -993.63820707 energy(sigma->0) = -993.66339725 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 16) --------------------------------------- + + + POTLOK: cpu time 0.2808: real time 0.2945 + SETDIJ: cpu time 3.8357: real time 3.8377 + EDDAV: cpu time 27.0686: real time 27.0884 + DOS: cpu time 0.0056: real time 0.0056 + CHARGE: cpu time 0.0806: real time 0.0806 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.2719: real time 31.3074 + + eigenvalue-minimisations : 2448 + total energy-change (2. order) : 0.1981357E+03 (-0.1364123E+03) + number of electron 761.9999975 magnetization 0.0000001 + augmentation part -9.7826396 magnetization -0.7776292 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -52594.52942136 + -Hartree energ DENC = -13042.89047719 + -exchange EXHF = 2026.64823600 + -V(xc)+E(xc) XCENC = 1539.91773393 + PAW double counting = 98799.32825385 -98207.95131027 + entropy T*S EENTRO = -0.00229149 + eigenvalues EBANDS = -4610.18653406 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -795.55285259 eV + + energy without entropy = -795.55056110 energy(sigma->0) = -795.55170685 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 17) --------------------------------------- + + + POTLOK: cpu time 0.3273: real time 0.3418 + SETDIJ: cpu time 3.8514: real time 3.8535 + EDDAV: cpu time 27.2369: real time 27.2564 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0789: real time 0.0799 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.4968: real time 31.5338 + + eigenvalue-minimisations : 2896 + total energy-change (2. order) : 0.5820358E+01 (-0.2089421E+03) + number of electron 761.9999975 magnetization -0.0000000 + augmentation part -11.1154390 magnetization -0.9885932 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -52594.52942136 + -Hartree energ DENC = -12912.01996013 + -exchange EXHF = 2069.59905655 + -V(xc)+E(xc) XCENC = 1540.70089204 + PAW double counting = 98614.55916077 -98013.07301829 + entropy T*S EENTRO = -0.12924772 + eigenvalues EBANDS = -4788.95291492 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -789.73249506 eV + + energy without entropy = -789.60324734 energy(sigma->0) = -789.66787120 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 18) --------------------------------------- + + + POTLOK: cpu time 0.2950: real time 0.2951 + SETDIJ: cpu time 3.7351: real time 3.7368 + EDDAV: cpu time 28.0647: real time 28.0842 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.1748: real time 32.1961 + + eigenvalue-minimisations : 3216 + total energy-change (2. order) :-0.2498367E+02 (-0.8599235E+02) + number of electron 761.9999977 magnetization 0.0000001 + augmentation part -3.7086796 magnetization -0.2779721 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -52594.52942136 + -Hartree energ DENC = -12941.05582535 + -exchange EXHF = 2088.67850710 + -V(xc)+E(xc) XCENC = 1546.82552892 + PAW double counting = 97140.23792714 -96517.37842805 + entropy T*S EENTRO = -0.00050198 + eigenvalues EBANDS = -4831.60690683 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -814.71616240 eV + + energy without entropy = -814.71566042 energy(sigma->0) = -814.71591141 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 19) --------------------------------------- + + + POTLOK: cpu time 0.2787: real time 0.2959 + SETDIJ: cpu time 3.7845: real time 3.7862 + EDDAV: cpu time 26.6655: real time 26.6828 + DOS: cpu time 0.0017: real time 0.0016 + CHARGE: cpu time 0.0796: real time 0.0796 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.8108: real time 30.8471 + + eigenvalue-minimisations : 2488 + total energy-change (2. order) :-0.1656474E+03 (-0.8690768E+03) + number of electron 761.9999980 magnetization -0.0000001 + augmentation part 2.9646352 magnetization -0.2116399 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -52594.52942136 + -Hartree energ DENC = -12943.51732942 + -exchange EXHF = 2067.57705031 + -V(xc)+E(xc) XCENC = 1547.25425987 + PAW double counting = 96975.95890772 -96418.23151550 + entropy T*S EENTRO = -0.08513814 + eigenvalues EBANDS = -4908.90330324 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -980.36353176 eV + + energy without entropy = -980.27839362 energy(sigma->0) = -980.32096269 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 20) --------------------------------------- + + + POTLOK: cpu time 0.2781: real time 0.2951 + SETDIJ: cpu time 3.8619: real time 3.8637 + EDDAV: cpu time 27.4817: real time 27.5004 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0783: real time 0.0783 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.7024: real time 31.7399 + + eigenvalue-minimisations : 2584 + total energy-change (2. order) : 0.1869343E+03 (-0.1369408E+03) + number of electron 761.9999979 magnetization 0.0000001 + augmentation part -10.2226314 magnetization -0.5176910 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -52594.52942136 + -Hartree energ DENC = -12986.81323610 + -exchange EXHF = 2021.55079286 + -V(xc)+E(xc) XCENC = 1537.65691811 + PAW double counting = 96683.23005683 -96108.02157950 + entropy T*S EENTRO = -0.00642907 + eigenvalues EBANDS = -4640.60933907 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -793.42927930 eV + + energy without entropy = -793.42285023 energy(sigma->0) = -793.42606477 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 21) --------------------------------------- + + + POTLOK: cpu time 0.2792: real time 0.2950 + SETDIJ: cpu time 3.8502: real time 3.8512 + EDDAV: cpu time 27.2610: real time 27.2799 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0794: real time 0.0794 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.4721: real time 31.5079 + + eigenvalue-minimisations : 2816 + total energy-change (2. order) : 0.6227204E+01 (-0.1609408E+03) + number of electron 761.9999978 magnetization -0.0000001 + augmentation part -12.3358405 magnetization -0.1061778 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -52594.52942136 + -Hartree energ DENC = -12932.80491991 + -exchange EXHF = 2074.58977328 + -V(xc)+E(xc) XCENC = 1541.13885246 + PAW double counting = 97345.59171018 -96744.99558377 + entropy T*S EENTRO = -0.02841219 + eigenvalues EBANDS = -4770.27703197 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -787.20207529 eV + + energy without entropy = -787.17366310 energy(sigma->0) = -787.18786919 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 22) --------------------------------------- + + + POTLOK: cpu time 0.3202: real time 0.3372 + SETDIJ: cpu time 3.7393: real time 3.7413 + EDDAV: cpu time 27.8360: real time 27.8557 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0779: real time 0.0779 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.9758: real time 32.0145 + + eigenvalue-minimisations : 3024 + total energy-change (2. order) :-0.1775100E+02 (-0.5746328E+02) + number of electron 761.9999978 magnetization -0.0000001 + augmentation part -5.6227890 magnetization -0.1209331 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -52594.52942136 + -Hartree energ DENC = -12996.18380090 + -exchange EXHF = 2094.03867180 + -V(xc)+E(xc) XCENC = 1548.30087546 + PAW double counting = 97046.39479599 -96416.84069307 + entropy T*S EENTRO = -0.00522321 + eigenvalues EBANDS = -4780.24124269 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -804.95307998 eV + + energy without entropy = -804.94785677 energy(sigma->0) = -804.95046837 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 23) --------------------------------------- + + + POTLOK: cpu time 0.2960: real time 0.2961 + SETDIJ: cpu time 3.7720: real time 3.7739 + EDDAV: cpu time 26.7117: real time 26.7302 + DOS: cpu time 0.0015: real time 0.0014 + CHARGE: cpu time 0.0796: real time 0.0796 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.8615: real time 30.8821 + + eigenvalue-minimisations : 2560 + total energy-change (2. order) :-0.1917813E+03 (-0.9010200E+03) + number of electron 761.9999980 magnetization -0.0000001 + augmentation part 2.9713961 magnetization 0.2083805 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -52594.52942136 + -Hartree energ DENC = -12957.77039985 + -exchange EXHF = 2076.95374867 + -V(xc)+E(xc) XCENC = 1549.29439701 + PAW double counting = 97280.17564273 -96717.87812677 + entropy T*S EENTRO = -0.09559604 + eigenvalues EBANDS = -4926.99756955 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -996.73436716 eV + + energy without entropy = -996.63877112 energy(sigma->0) = -996.68656914 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 24) --------------------------------------- + + + POTLOK: cpu time 0.2798: real time 0.2949 + SETDIJ: cpu time 3.8627: real time 3.8647 + EDDAV: cpu time 27.4015: real time 27.4202 + DOS: cpu time 0.0015: real time 0.0014 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0009: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.6239: real time 31.6597 + + eigenvalue-minimisations : 2520 + total energy-change (2. order) : 0.2182258E+03 (-0.1275015E+03) + number of electron 761.9999979 magnetization 0.0000000 + augmentation part -8.9038006 magnetization -0.1812638 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -52594.52942136 + -Hartree energ DENC = -13006.18947587 + -exchange EXHF = 2022.88878674 + -V(xc)+E(xc) XCENC = 1538.87626372 + PAW double counting = 96794.54238891 -96217.54300383 + entropy T*S EENTRO = -0.02051035 + eigenvalues EBANDS = -4610.64650393 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -778.50851796 eV + + energy without entropy = -778.48800761 energy(sigma->0) = -778.49826278 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 25) --------------------------------------- + + + POTLOK: cpu time 0.2944: real time 0.2951 + SETDIJ: cpu time 3.8372: real time 3.8391 + EDDAV: cpu time 27.4323: real time 27.4520 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0774: real time 0.0775 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.6438: real time 31.6660 + + eigenvalue-minimisations : 3048 + total energy-change (2. order) :-0.7620881E+01 (-0.2386524E+03) + number of electron 761.9999978 magnetization -0.0000002 + augmentation part -10.7853069 magnetization -1.1753174 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -52594.52942136 + -Hartree energ DENC = -12935.17075681 + -exchange EXHF = 2070.43840663 + -V(xc)+E(xc) XCENC = 1540.61581555 + PAW double counting = 97043.42789697 -96447.17222534 + entropy T*S EENTRO = -0.01827219 + eigenvalues EBANDS = -4757.83380032 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -786.12939886 eV + + energy without entropy = -786.11112666 energy(sigma->0) = -786.12026276 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 26) --------------------------------------- + + + POTLOK: cpu time 0.2820: real time 0.2968 + SETDIJ: cpu time 3.8151: real time 3.8172 + EDDAV: cpu time 27.2925: real time 27.3116 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0783: real time 0.0788 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.4702: real time 31.5068 + + eigenvalue-minimisations : 2872 + total energy-change (2. order) :-0.2776696E+01 (-0.1068796E+03) + number of electron 761.9999978 magnetization -0.0000000 + augmentation part -11.6390371 magnetization -0.4486167 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -52594.52942136 + -Hartree energ DENC = -12949.44927361 + -exchange EXHF = 2091.83588269 + -V(xc)+E(xc) XCENC = 1548.18006797 + PAW double counting = 96627.46845218 -96014.94586349 + entropy T*S EENTRO = -0.00829889 + eigenvalues EBANDS = -4791.57059818 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -788.90609470 eV + + energy without entropy = -788.89779581 energy(sigma->0) = -788.90194525 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 27) --------------------------------------- + + + POTLOK: cpu time 0.2840: real time 0.2983 + SETDIJ: cpu time 3.7483: real time 3.7503 + EDDAV: cpu time 28.1973: real time 28.2172 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0792: real time 0.0792 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.3113: real time 32.3474 + + eigenvalue-minimisations : 3304 + total energy-change (2. order) : 0.2216284E+02 (-0.2186431E+02) + number of electron 761.9999979 magnetization -0.0000001 + augmentation part -13.0517598 magnetization -0.2596274 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -52594.52942136 + -Hartree energ DENC = -12970.54734779 + -exchange EXHF = 2076.92303921 + -V(xc)+E(xc) XCENC = 1547.70393329 + PAW double counting = 96663.50085707 -96029.09068310 + entropy T*S EENTRO = -0.02054980 + eigenvalues EBANDS = -4754.79603635 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -766.74325083 eV + + energy without entropy = -766.72270103 energy(sigma->0) = -766.73297593 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 28) --------------------------------------- + + + POTLOK: cpu time 0.2802: real time 0.2951 + SETDIJ: cpu time 3.7419: real time 3.7439 + EDDAV: cpu time 27.5994: real time 27.6189 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0795: real time 0.0795 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.7034: real time 31.7398 + + eigenvalue-minimisations : 2880 + total energy-change (2. order) : 0.5685143E-01 (-0.1883258E+02) + number of electron 761.9999979 magnetization 0.0000000 + augmentation part -11.7654658 magnetization -0.1512697 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -52594.52942136 + -Hartree energ DENC = -12921.71317569 + -exchange EXHF = 2068.16175826 + -V(xc)+E(xc) XCENC = 1544.79643568 + PAW double counting = 96846.76061620 -96202.70651727 + entropy T*S EENTRO = -0.04518117 + eigenvalues EBANDS = -4801.52387206 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -766.68639941 eV + + energy without entropy = -766.64121824 energy(sigma->0) = -766.66380882 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 29) --------------------------------------- + + + POTLOK: cpu time 0.2955: real time 0.2956 + SETDIJ: cpu time 3.7402: real time 3.7422 + EDDAV: cpu time 27.2900: real time 27.3096 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0782: real time 0.0783 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.4061: real time 31.4278 + + eigenvalue-minimisations : 2792 + total energy-change (2. order) :-0.4711470E+01 (-0.6642302E+02) + number of electron 761.9999979 magnetization -0.0000001 + augmentation part -12.0733927 magnetization -0.4718851 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -52594.52942136 + -Hartree energ DENC = -12870.87870655 + -exchange EXHF = 2071.76868075 + -V(xc)+E(xc) XCENC = 1544.21360327 + PAW double counting = 96456.66092009 -95818.25346859 + entropy T*S EENTRO = -0.02253645 + eigenvalues EBANDS = -4854.46989830 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -771.39786914 eV + + energy without entropy = -771.37533269 energy(sigma->0) = -771.38660092 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 30) --------------------------------------- + + + POTLOK: cpu time 0.2949: real time 0.2950 + SETDIJ: cpu time 3.7429: real time 3.7447 + EDDAV: cpu time 27.3625: real time 27.3831 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0784: real time 0.0784 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.4809: real time 31.5035 + + eigenvalue-minimisations : 2816 + total energy-change (2. order) :-0.1684306E+01 (-0.1650647E+02) + number of electron 761.9999978 magnetization 0.0000000 + augmentation part -14.5133480 magnetization -0.0963944 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -52594.52942136 + -Hartree energ DENC = -12903.86599098 + -exchange EXHF = 2070.38932741 + -V(xc)+E(xc) XCENC = 1543.76403913 + PAW double counting = 96339.99918396 -95693.56196873 + entropy T*S EENTRO = -0.02936245 + eigenvalues EBANDS = -4829.36094046 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -773.08217549 eV + + energy without entropy = -773.05281303 energy(sigma->0) = -773.06749426 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 31) --------------------------------------- + + + POTLOK: cpu time 0.2805: real time 0.2972 + SETDIJ: cpu time 3.7380: real time 3.7398 + EDDAV: cpu time 27.9307: real time 27.9519 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 32.0293: real time 32.0689 + + eigenvalue-minimisations : 3040 + total energy-change (2. order) :-0.6889276E+01 (-0.9579074E+01) + number of electron 761.9999978 magnetization -0.0000001 + augmentation part -8.7966635 magnetization 0.5454453 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -52594.52942136 + -Hartree energ DENC = -12932.08946870 + -exchange EXHF = 2081.74831527 + -V(xc)+E(xc) XCENC = 1545.35686149 + PAW double counting = 96720.26121544 -96063.53612504 + entropy T*S EENTRO = -0.00319315 + eigenvalues EBANDS = -4831.29259302 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -779.97145106 eV + + energy without entropy = -779.96825791 energy(sigma->0) = -779.96985448 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 32) --------------------------------------- + + + POTLOK: cpu time 0.2951: real time 0.2952 + SETDIJ: cpu time 3.8372: real time 3.8391 + EDDAV: cpu time 27.4613: real time 27.4819 + DOS: cpu time 0.0057: real time 0.0057 + CHARGE: cpu time 0.0798: real time 0.0798 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.6797: real time 31.7023 + + eigenvalue-minimisations : 2960 + total energy-change (2. order) :-0.1780029E+03 (-0.6822311E+03) + number of electron 761.9999980 magnetization 0.0000001 + augmentation part -0.7492325 magnetization 0.2448461 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -52594.52942136 + -Hartree energ DENC = -12891.45358572 + -exchange EXHF = 2081.38848788 + -V(xc)+E(xc) XCENC = 1547.39618139 + PAW double counting = 96015.44745141 -95406.92982384 + entropy T*S EENTRO = -0.06320511 + eigenvalues EBANDS = -5003.34338535 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -957.97434272 eV + + energy without entropy = -957.91113761 energy(sigma->0) = -957.94274016 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 33) --------------------------------------- + + + POTLOK: cpu time 0.2814: real time 0.2951 + SETDIJ: cpu time 3.8345: real time 3.8360 + EDDAV: cpu time 27.3435: real time 27.3638 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0789: real time 0.0789 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.5410: real time 31.5765 + + eigenvalue-minimisations : 2632 + total energy-change (2. order) : 0.1607233E+03 (-0.1192583E+03) + number of electron 761.9999980 magnetization -0.0000001 + augmentation part -11.3290357 magnetization -0.1902231 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -52594.52942136 + -Hartree energ DENC = -13038.65747850 + -exchange EXHF = 2038.90698226 + -V(xc)+E(xc) XCENC = 1540.21718760 + PAW double counting = 96591.94638340 -95973.65782407 + entropy T*S EENTRO = -0.04482874 + eigenvalues EBANDS = -4655.54502154 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -797.25106295 eV + + energy without entropy = -797.20623420 energy(sigma->0) = -797.22864858 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 34) --------------------------------------- + + + POTLOK: cpu time 0.2807: real time 0.2953 + SETDIJ: cpu time 3.8370: real time 3.8391 + EDDAV: cpu time 27.6292: real time 27.6496 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0792: real time 0.0792 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.8283: real time 31.8656 + + eigenvalue-minimisations : 2856 + total energy-change (2. order) : 0.3385245E+00 (-0.1497464E+03) + number of electron 761.9999978 magnetization -0.0000000 + augmentation part -14.0684010 magnetization -0.2339554 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -52594.52942136 + -Hartree energ DENC = -12943.09578336 + -exchange EXHF = 2072.38341382 + -V(xc)+E(xc) XCENC = 1541.01397595 + PAW double counting = 96706.93847379 -96083.02415174 + entropy T*S EENTRO = -0.00006518 + eigenvalues EBANDS = -4790.71193834 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -796.91253843 eV + + energy without entropy = -796.91247325 energy(sigma->0) = -796.91250584 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 35) --------------------------------------- + + + POTLOK: cpu time 0.2952: real time 0.2953 + SETDIJ: cpu time 3.7374: real time 3.7395 + EDDAV: cpu time 27.6681: real time 27.6895 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0784: real time 0.0784 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.7814: real time 31.8050 + + eigenvalue-minimisations : 3232 + total energy-change (2. order) : 0.1649116E+01 (-0.3506736E+02) + number of electron 761.9999978 magnetization 0.0000001 + augmentation part -6.7493854 magnetization -0.1607681 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -52594.52942136 + -Hartree energ DENC = -12986.08665846 + -exchange EXHF = 2092.79351407 + -V(xc)+E(xc) XCENC = 1546.74960995 + PAW double counting = 96061.91267498 -95417.40282457 + entropy T*S EENTRO = -0.00889192 + eigenvalues EBANDS = -4792.80438272 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -795.26342204 eV + + energy without entropy = -795.25453011 energy(sigma->0) = -795.25897608 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 36) --------------------------------------- + + + POTLOK: cpu time 0.2781: real time 0.2969 + SETDIJ: cpu time 3.8053: real time 3.8073 + EDDAV: cpu time 26.8736: real time 26.8927 + DOS: cpu time 0.0057: real time 0.0057 + CHARGE: cpu time 0.0801: real time 0.0801 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.0436: real time 31.0836 + + eigenvalue-minimisations : 2528 + total energy-change (2. order) :-0.1578412E+03 (-0.7610271E+03) + number of electron 761.9999979 magnetization -0.0000000 + augmentation part 1.1349691 magnetization -0.8989726 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -52594.52942136 + -Hartree energ DENC = -12929.42604021 + -exchange EXHF = 2064.14423172 + -V(xc)+E(xc) XCENC = 1546.01154097 + PAW double counting = 95912.49118562 -95327.16360548 + entropy T*S EENTRO = -0.04619651 + eigenvalues EBANDS = -4918.69932136 + atomic energy EATOM = 60933.94086044 + Solvation 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The forces and other quantities evaluated | +| might not be reliable so examine the results carefully. If you find | +| spurious results, we suggest increasing NELM, if you were close to | +| convergence or switching to a different ALGO or adjusting the | +| density mixing parameters otherwise. | +| | + ----------------------------------------------------------------------------- + + + optimized coefficients for linear combined projectors, energy window -49.58 23.29 + species Ce NT= 1 L= 0 0.944 -0.088 + species Ce NT= 1 L= 1 0.968 0.014 + species Ce NT= 1 L= 2 0.726 -0.776 + species Ce NT= 1 L= 3 0.970 0.975 + species O NT= 2 L= 0 0.901 -0.969 + species O NT= 2 L= 1 0.851 -0.933 + + + + total charge + +# of ion s p d f tot +-------------------------------------------------- + 1 2.054 5.820 1.075 2.037 10.986 + 2 2.022 5.813 0.860 1.360 10.056 + 3 2.086 5.816 1.141 2.114 11.158 + 4 2.037 5.829 1.040 1.108 10.014 + 5 2.057 5.810 1.186 1.376 10.429 + 6 2.063 5.827 1.271 1.230 10.391 + 7 2.055 5.788 0.748 0.762 9.354 + 8 2.036 5.823 1.085 1.192 10.135 + 9 10.157 6.056 3.900 5.534 25.648 + 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6.88662 7.00480 0.444741 -0.014309 -2.746164 + 3.94110 9.71311 6.97767 2.457845 -7.390052 -6.602964 + 1.21683 4.10760 9.25039 1.282483 -1.539592 -0.096833 + 4.15592 6.74292 9.65715 -1.449844 1.261341 -0.732059 + 6.61419 9.80740 9.29331 0.026372 -2.222213 0.847963 + 1.78432 9.77477 9.18949 -8.531015 -9.079787 5.498678 + ----------------------------------------------------------------------------------- + total drift: 5.344916 -4.399016 2.211427 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -969.56616491 eV + + energy without entropy= -969.49486922 energy(sigma->0) = -969.53051707 + + d Force =-0.3926327E+03[-0.108E+04, 0.298E+03] d Energy =-0.9867186E+02-0.294E+03 + d Force =-0.1470194E+04[-0.587E+04, 0.292E+04] d Ewald =-0.1538660E+04 0.685E+02 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 4.1363: real time 4.1383 + + +-------------------------------------------------------------------------------------------------------- + + + Steepest descent step on ions: + trial-energy change: 98.671860 1 .order 392.632704 -297.615828 1082.881237 + (g-gl).g = 0.298E+03 g.g = 0.298E+03 gl.gl = 0.000E+00 + g(Force) = 0.298E+03 g(Stress)= 0.000E+00 ortho = 0.000E+00 + gamma = 0.00000 + trial = 1.00000 + opt step = 0.21559 (harmonic = 0.21559) maximal distance =0.39145931 + next E = -1100.318927 (d E = -32.08090) + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0275: real time 0.1936 + FEWALD: cpu time 0.0047: real time 0.0047 + + real space projection operators: + total allocation : 64544.56 KBytes + max/ min on nodes : 4804.69 3634.44 + + ORTHCH: cpu time 0.2148: real time 0.2148 + LOOP+: cpu time 1333.0236: real time 1334.5673 + + +--------------------------------------- Ionic step 3 ------------------------------------------- + + + + +--------------------------------------- Iteration 3( 1) --------------------------------------- + + + POTLOK: cpu time 0.2667: real time 0.2668 + SETDIJ: cpu time 3.8350: real time 3.8371 + EDDAV: cpu time 27.6417: real time 27.6629 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0838: real time 0.0838 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 31.8299: real time 31.8533 + + eigenvalue-minimisations : 2904 + total energy-change (2. order) : 0.5075539E+03 (-0.2345216E+04) + number of electron 761.9999980 magnetization 0.0000001 + augmentation part 7.8564301 magnetization -1.0780760 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54512.31486197 + -Hartree energ DENC = -11311.29482515 + -exchange EXHF = 2003.17764959 + -V(xc)+E(xc) XCENC = 1531.52066206 + PAW double counting = 96127.04116791 -95536.76850933 + entropy T*S EENTRO = -0.02980147 + eigenvalues EBANDS = -3880.84116396 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -285.39672432 eV + + energy without entropy = -285.36692285 energy(sigma->0) = -285.38182358 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 2) --------------------------------------- + + + POTLOK: cpu time 0.2814: real time 0.2972 + SETDIJ: cpu time 3.8258: real time 3.8276 + EDDAV: cpu time 26.7352: real time 26.7539 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0772: real time 0.0780 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 30.9217: real time 30.9588 + + eigenvalue-minimisations : 2544 + total energy-change (2. order) :-0.5799253E+03 (-0.8555666E+03) + number of electron 761.9999982 magnetization -0.0000001 + augmentation part -5.7958167 magnetization -0.5164499 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54512.31486197 + -Hartree energ DENC = -10953.86319549 + -exchange EXHF = 1948.48102118 + -V(xc)+E(xc) XCENC = 1506.22907909 + PAW double counting = 84084.49444295 -83575.33878592 + entropy T*S EENTRO = -0.02776663 + eigenvalues EBANDS = -4657.09489792 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -865.32200671 eV + + energy without entropy = -865.29424008 energy(sigma->0) = -865.30812340 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 3) --------------------------------------- + + + POTLOK: cpu time 0.2782: real time 0.2962 + SETDIJ: cpu time 3.8790: real time 3.8809 + EDDAV: cpu time 27.9078: real time 27.9287 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 32.1450: real time 32.1858 + + eigenvalue-minimisations : 3400 + total energy-change (2. order) :-0.1395447E+03 (-0.2920862E+03) + number of electron 761.9999983 magnetization 0.0000002 + augmentation part -8.5598564 magnetization -0.2058019 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54512.31486197 + -Hartree energ DENC = -10893.89438008 + -exchange EXHF = 2026.32407402 + -V(xc)+E(xc) XCENC = 1508.54174264 + PAW double counting = 75015.94701132 -74496.09038342 + entropy T*S EENTRO = -0.02660788 + eigenvalues EBANDS = -4947.46629482 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1004.86674217 eV + + energy without entropy = -1004.84013430 energy(sigma->0) = -1004.85343824 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 4) --------------------------------------- + + + POTLOK: cpu time 0.2791: real time 0.2954 + SETDIJ: cpu time 3.8068: real time 3.8088 + EDDAV: cpu time 27.6322: real time 27.6532 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0782: real time 0.0782 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.7986: real time 31.8379 + + eigenvalue-minimisations : 3184 + total energy-change (2. order) : 0.1806230E+02 (-0.1223445E+03) + number of electron 761.9999984 magnetization 0.0000002 + augmentation part -3.1721306 magnetization -0.1551988 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54512.31486197 + -Hartree energ DENC = -11211.08697801 + -exchange EXHF = 2112.38997105 + -V(xc)+E(xc) XCENC = 1531.25742500 + PAW double counting = 70325.96510646 -69777.82009028 + entropy T*S EENTRO = -0.01205978 + eigenvalues EBANDS = -4749.29591504 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -986.80444457 eV + + energy without entropy = -986.79238480 energy(sigma->0) = -986.79841469 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 5) --------------------------------------- + + + POTLOK: cpu time 0.2795: real time 0.2941 + SETDIJ: cpu time 3.7497: real time 3.7515 + EDDAV: cpu time 26.9032: real time 26.9223 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0804: real time 0.0804 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.0154: real time 31.0510 + + eigenvalue-minimisations : 2664 + total energy-change (2. order) :-0.1316356E+03 (-0.7490396E+03) + number of electron 761.9999985 magnetization 0.0000001 + augmentation part 2.8707732 magnetization -0.1269036 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54512.31486197 + -Hartree energ DENC = -11374.52385860 + -exchange EXHF = 2057.45799936 + -V(xc)+E(xc) XCENC = 1533.39013186 + PAW double counting = 68981.73116435 -68478.42288805 + entropy T*S EENTRO = -0.09957695 + eigenvalues EBANDS = -4619.77106845 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1118.44000046 eV + + energy without entropy = -1118.34042351 energy(sigma->0) = -1118.39021198 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 6) --------------------------------------- + + + POTLOK: cpu time 0.2963: real time 0.2964 + SETDIJ: cpu time 3.8123: real time 3.8143 + EDDAV: cpu time 27.3073: real time 27.3279 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0779: real time 0.0779 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.4959: real time 31.5187 + + eigenvalue-minimisations : 2640 + total energy-change (2. order) : 0.1152396E+03 (-0.1815719E+03) + number of electron 761.9999984 magnetization -0.0000001 + augmentation part -8.0904628 magnetization 0.4415143 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54512.31486197 + -Hartree energ DENC = -11282.50410096 + -exchange EXHF = 2009.63374023 + -V(xc)+E(xc) XCENC = 1525.11680542 + PAW double counting = 66429.89384217 -65920.13690646 + entropy T*S EENTRO = -0.00227506 + eigenvalues EBANDS = -4546.99958694 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1003.20038558 eV + + energy without entropy = -1003.19811052 energy(sigma->0) = -1003.19924805 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 7) --------------------------------------- + + + POTLOK: cpu time 0.2811: real time 0.2959 + SETDIJ: cpu time 3.8363: real time 3.8385 + EDDAV: cpu time 27.0877: real time 27.1078 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0784: real time 0.0792 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.2858: real time 31.3238 + + eigenvalue-minimisations : 2832 + total energy-change (2. order) : 0.1922302E+02 (-0.1814445E+03) + number of electron 761.9999983 magnetization 0.0000001 + augmentation part -10.2516483 magnetization 0.2711401 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54512.31486197 + -Hartree energ DENC = -11240.76900245 + -exchange EXHF = 2061.97236522 + -V(xc)+E(xc) XCENC = 1529.02815691 + PAW double counting = 65965.41987127 -65438.00683262 + entropy T*S EENTRO = -0.02549199 + eigenvalues EBANDS = -4643.39452515 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -983.97736278 eV + + energy without entropy = -983.95187079 energy(sigma->0) = -983.96461679 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 8) --------------------------------------- + + + POTLOK: cpu time 0.2806: real time 0.2957 + SETDIJ: cpu time 3.7495: real time 3.7514 + EDDAV: cpu time 27.9615: real time 27.9822 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0804: real time 0.0804 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 32.0743: real time 32.1120 + + eigenvalue-minimisations : 3248 + total energy-change (2. order) :-0.1966324E+02 (-0.5854131E+02) + number of electron 761.9999986 magnetization 0.0000001 + augmentation part -3.5828732 magnetization 0.2605067 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54512.31486197 + -Hartree energ DENC = -11273.37879796 + -exchange EXHF = 2075.09957569 + -V(xc)+E(xc) XCENC = 1534.99092827 + PAW double counting = 65347.61273294 -64793.74394303 + entropy T*S EENTRO = -0.00057273 + eigenvalues EBANDS = -4676.01862667 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1003.64060746 eV + + energy without entropy = -1003.64003473 energy(sigma->0) = -1003.64032110 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 9) --------------------------------------- + + + POTLOK: cpu time 0.2824: real time 0.2974 + SETDIJ: cpu time 3.7571: real time 3.7592 + EDDAV: cpu time 26.6396: real time 26.6590 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0811: real time 0.0811 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 30.7625: real time 30.7989 + + eigenvalue-minimisations : 2440 + total energy-change (2. order) :-0.1536475E+03 (-0.7965534E+03) + number of electron 761.9999986 magnetization -0.0000002 + augmentation part 4.1946005 magnetization 0.4880682 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54512.31486197 + -Hartree energ DENC = -11386.62945302 + -exchange EXHF = 2057.43698952 + -V(xc)+E(xc) XCENC = 1534.21310707 + PAW double counting = 65769.16718900 -65270.74678688 + entropy T*S EENTRO = -0.08888745 + eigenvalues EBANDS = -4642.43836250 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1157.28810824 eV + + energy without entropy = -1157.19922079 energy(sigma->0) = -1157.24366452 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 10) --------------------------------------- + + + POTLOK: cpu time 0.2812: real time 0.2961 + SETDIJ: cpu time 3.7946: real time 3.7963 + EDDAV: cpu time 27.3518: real time 27.3713 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.5077: real time 31.5437 + + eigenvalue-minimisations : 2640 + total energy-change (2. order) : 0.1217919E+03 (-0.2908299E+03) + number of electron 761.9999984 magnetization -0.0000000 + augmentation part -3.7586710 magnetization 0.8052936 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54512.31486197 + -Hartree energ DENC = -11331.39838013 + -exchange EXHF = 2015.51791989 + -V(xc)+E(xc) XCENC = 1527.19070411 + PAW double counting = 64744.00096531 -64242.18698746 + entropy T*S EENTRO = -0.01610139 + eigenvalues EBANDS = -4530.40240765 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1035.49619129 eV + + energy without entropy = -1035.48008990 energy(sigma->0) = -1035.48814059 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 11) --------------------------------------- + + + POTLOK: cpu time 0.2940: real time 0.2942 + SETDIJ: cpu time 3.8665: real time 3.8686 + EDDAV: cpu time 26.5554: real time 26.5748 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0785: real time 0.0786 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.7969: real time 30.8186 + + eigenvalue-minimisations : 2424 + total energy-change (2. order) :-0.4815412E+02 (-0.5258124E+03) + number of electron 761.9999983 magnetization -0.0000002 + augmentation part -2.4515123 magnetization -0.4720937 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54512.31486197 + -Hartree energ DENC = -11308.48734262 + -exchange EXHF = 2055.76532468 + -V(xc)+E(xc) XCENC = 1530.09260999 + PAW double counting = 65344.42070565 -64855.67225567 + entropy T*S EENTRO = -0.06137116 + eigenvalues EBANDS = -4631.50608313 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1083.65031620 eV + + energy without entropy = -1083.58894504 energy(sigma->0) = -1083.61963062 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 12) --------------------------------------- + + + POTLOK: cpu time 0.2830: real time 0.2996 + SETDIJ: cpu time 3.8426: real time 3.8446 + EDDAV: cpu time 27.7307: real time 27.7524 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0780: real time 0.0781 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.9365: real time 31.9768 + + eigenvalue-minimisations : 2920 + total energy-change (2. order) : 0.2851836E+02 (-0.2450580E+03) + number of electron 761.9999985 magnetization 0.0000001 + augmentation part -1.7531212 magnetization -0.0390446 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54512.31486197 + -Hartree energ DENC = -11347.05786056 + -exchange EXHF = 2056.33597771 + -V(xc)+E(xc) XCENC = 1532.17423435 + PAW double counting = 64789.28718405 -64273.09061041 + entropy T*S EENTRO = -0.00002913 + eigenvalues EBANDS = -4594.57894490 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1055.13195286 eV + + energy without entropy = -1055.13192373 energy(sigma->0) = -1055.13193830 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 13) --------------------------------------- + + + POTLOK: cpu time 0.3000: real time 0.3002 + SETDIJ: cpu time 3.7436: real time 3.7457 + EDDAV: cpu time 26.4084: real time 26.4276 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0808: real time 0.0808 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.5353: real time 30.5567 + + eigenvalue-minimisations : 2352 + total energy-change (2. order) :-0.8022096E+02 (-0.7608110E+03) + number of electron 761.9999985 magnetization -0.0000004 + augmentation part 1.3114738 magnetization -1.0440601 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54512.31486197 + -Hartree energ DENC = -11431.11688851 + -exchange EXHF = 2066.10014690 + -V(xc)+E(xc) XCENC = 1535.06302876 + PAW double counting = 65575.79395555 -65097.32136244 + entropy T*S EENTRO = -0.06757945 + eigenvalues EBANDS = -4565.60231397 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1135.35291713 eV + + energy without entropy = -1135.28533769 energy(sigma->0) = -1135.31912741 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 14) --------------------------------------- + + + POTLOK: cpu time 0.2830: real time 0.2963 + SETDIJ: cpu time 3.8031: real time 3.8046 + EDDAV: cpu time 27.4736: real time 27.4924 + DOS: cpu time 0.0019: real time 0.0018 + CHARGE: cpu time 0.0788: real time 0.0788 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.6411: real time 31.6747 + + eigenvalue-minimisations : 2792 + total energy-change (2. order) : 0.1342732E+03 (-0.1223229E+03) + number of electron 761.9999984 magnetization 0.0000000 + augmentation part -4.6290900 magnetization -0.8418267 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54512.31486197 + -Hartree energ DENC = -11338.23962594 + -exchange EXHF = 2026.20346597 + -V(xc)+E(xc) XCENC = 1530.81646515 + PAW double counting = 64544.34173561 -64039.09160794 + entropy T*S EENTRO = -0.03555889 + eigenvalues EBANDS = -4506.87266321 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1001.07969321 eV + + energy without entropy = -1001.04413432 energy(sigma->0) = -1001.06191377 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 15) --------------------------------------- + + + POTLOK: cpu time 0.2800: real time 0.2967 + SETDIJ: cpu time 3.7991: real time 3.8011 + EDDAV: cpu time 26.7626: real time 26.7820 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0783: real time 0.0783 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.9227: real time 30.9608 + + eigenvalue-minimisations : 2552 + total energy-change (2. order) :-0.1223248E+03 (-0.6575281E+03) + number of electron 761.9999985 magnetization -0.0000002 + augmentation part 2.2480654 magnetization -0.8097761 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54512.31486197 + -Hartree energ DENC = -11338.20503254 + -exchange EXHF = 2062.00899100 + -V(xc)+E(xc) XCENC = 1533.32922423 + PAW double counting = 65188.45340131 -64708.28433093 + entropy T*S EENTRO = -0.03591546 + eigenvalues EBANDS = -4642.46893339 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1123.40449976 eV + + energy without entropy = -1123.36858430 energy(sigma->0) = -1123.38654203 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 16) --------------------------------------- + + + POTLOK: cpu time 0.2826: real time 0.2959 + SETDIJ: cpu time 3.8416: real time 3.8434 + EDDAV: cpu time 26.9955: real time 27.0139 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0792: real time 0.0792 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.2009: real time 31.2343 + + eigenvalue-minimisations : 2680 + total energy-change (2. order) :-0.3066831E+01 (-0.5033452E+03) + number of electron 761.9999985 magnetization -0.0000003 + augmentation part 0.8723089 magnetization -0.0313141 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54512.31486197 + -Hartree energ DENC = -11399.09694626 + -exchange EXHF = 2040.31224563 + -V(xc)+E(xc) XCENC = 1531.49772009 + PAW double counting = 64909.51218671 -64426.16467096 + entropy T*S EENTRO = -0.00184498 + eigenvalues EBANDS = -4564.32811711 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1126.47133086 eV + + energy without entropy = -1126.46948587 energy(sigma->0) = -1126.47040836 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 17) --------------------------------------- + + + POTLOK: cpu time 0.2801: real time 0.2944 + SETDIJ: cpu time 3.8335: real time 3.8355 + EDDAV: cpu time 26.5561: real time 26.5735 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0798: real time 0.0798 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.7521: real time 30.7858 + + eigenvalue-minimisations : 2472 + total energy-change (2. order) : 0.2345099E+02 (-0.6050035E+03) + number of electron 761.9999985 magnetization -0.0000002 + augmentation part -2.3963969 magnetization -0.6104250 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54512.31486197 + -Hartree energ DENC = -11375.00427698 + -exchange EXHF = 2039.24422206 + -V(xc)+E(xc) XCENC = 1529.71047002 + PAW double counting = 65531.30292199 -65062.32989856 + entropy T*S EENTRO = -0.08692321 + eigenvalues EBANDS = -4547.65495443 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1103.02034308 eV + + energy without entropy = -1102.93341987 energy(sigma->0) = -1102.97688147 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 18) --------------------------------------- + + + POTLOK: cpu time 0.2949: real time 0.2950 + SETDIJ: cpu time 3.8161: real time 3.8177 + EDDAV: cpu time 27.5919: real time 27.6114 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0784: real time 0.0784 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.7834: real time 31.8046 + + eigenvalue-minimisations : 2944 + total energy-change (2. order) : 0.9931470E+02 (-0.1158081E+03) + number of electron 761.9999983 magnetization -0.0000002 + augmentation part -4.1646340 magnetization -0.1766190 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54512.31486197 + -Hartree energ DENC = -11307.46085689 + -exchange EXHF = 2042.60570399 + -V(xc)+E(xc) XCENC = 1529.56651684 + PAW double counting = 64707.51669509 -64196.41418623 + entropy T*S EENTRO = -0.00761632 + eigenvalues EBANDS = -4561.30999462 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1003.70564211 eV + + energy without entropy = -1003.69802579 energy(sigma->0) = -1003.70183395 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 19) --------------------------------------- + + + POTLOK: cpu time 0.2780: real time 0.2953 + SETDIJ: cpu time 3.7831: real time 3.7852 + EDDAV: cpu time 26.3002: real time 26.3192 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0785: real time 0.0785 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 30.4421: real time 30.4803 + + eigenvalue-minimisations : 2312 + total energy-change (2. order) :-0.1694571E+03 (-0.8062800E+03) + number of electron 761.9999985 magnetization 0.0000003 + augmentation part 4.2014388 magnetization -0.7753356 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54512.31486197 + -Hartree energ DENC = -11356.10849491 + -exchange EXHF = 2068.38095807 + -V(xc)+E(xc) XCENC = 1533.83610554 + PAW double counting = 65530.52468990 -65060.96816227 + entropy T*S EENTRO = -0.06412014 + eigenvalues EBANDS = -4670.56177058 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1173.16269835 eV + + energy without entropy = -1173.09857821 energy(sigma->0) = -1173.13063828 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 20) --------------------------------------- + + + POTLOK: cpu time 0.2804: real time 0.2962 + SETDIJ: cpu time 3.8626: real time 3.8639 + EDDAV: cpu time 27.3356: real time 27.3529 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0942: real time 0.0942 + MIXING: cpu time 0.0011: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.5756: real time 31.6101 + + eigenvalue-minimisations : 2720 + total energy-change (2. order) : 0.1225842E+03 (-0.3262443E+03) + number of electron 761.9999985 magnetization -0.0000003 + augmentation part -3.6173561 magnetization 0.3503796 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54512.31486197 + -Hartree energ DENC = -11367.28748238 + -exchange EXHF = 2026.44315546 + -V(xc)+E(xc) XCENC = 1529.59240786 + PAW double counting = 64885.39306116 -64403.32105665 + entropy T*S EENTRO = -0.01461950 + eigenvalues EBANDS = -4503.18207361 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1050.57851163 eV + + energy without entropy = -1050.56389212 energy(sigma->0) = -1050.57120187 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 21) --------------------------------------- + + + POTLOK: cpu time 0.2806: real time 0.2949 + SETDIJ: cpu time 3.8219: real time 3.8237 + EDDAV: cpu time 26.5446: real time 26.5635 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0803: real time 0.0803 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.7297: real time 30.7647 + + eigenvalue-minimisations : 2480 + total energy-change (2. order) : 0.1005787E+02 (-0.3872943E+03) + number of electron 761.9999984 magnetization 0.0000001 + augmentation part -6.0482829 magnetization 0.1046113 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54512.31486197 + -Hartree energ DENC = -11350.00686084 + -exchange EXHF = 2051.36134983 + -V(xc)+E(xc) XCENC = 1530.46458521 + PAW double counting = 65226.94454088 -64735.54782578 + entropy T*S EENTRO = -0.09269214 + eigenvalues EBANDS = -4545.44183897 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1040.52064578 eV + + energy without entropy = -1040.42795364 energy(sigma->0) = -1040.47429971 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 22) --------------------------------------- + + + POTLOK: cpu time 0.2787: real time 0.2952 + SETDIJ: cpu time 3.7989: real time 3.8010 + EDDAV: cpu time 27.7542: real time 27.7732 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0783: real time 0.0788 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.9123: real time 31.9503 + + eigenvalue-minimisations : 3056 + total energy-change (2. order) : 0.3670997E+02 (-0.9920171E+02) + number of electron 761.9999983 magnetization -0.0000005 + augmentation part -3.6623352 magnetization -0.1004564 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54512.31486197 + -Hartree energ DENC = -11312.28145861 + -exchange EXHF = 2056.01704711 + -V(xc)+E(xc) XCENC = 1532.32197491 + PAW double counting = 64625.49220324 -64096.37320084 + entropy T*S EENTRO = -0.03994919 + eigenvalues EBANDS = -4590.74538778 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1003.81067513 eV + + energy without entropy = -1003.77072594 energy(sigma->0) = -1003.79070054 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 23) --------------------------------------- + + + POTLOK: cpu time 0.2953: real time 0.2954 + SETDIJ: cpu time 3.7659: real time 3.7677 + EDDAV: cpu time 26.3403: real time 26.3575 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0813: real time 0.0813 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 30.4851: real time 30.5044 + + eigenvalue-minimisations : 2344 + total energy-change (2. order) :-0.1687907E+03 (-0.8388121E+03) + number of electron 761.9999985 magnetization -0.0000002 + augmentation part 3.6404690 magnetization -0.0031109 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54512.31486197 + -Hartree energ DENC = -11345.58941607 + -exchange EXHF = 2057.35286344 + -V(xc)+E(xc) XCENC = 1534.07458679 + PAW double counting = 65394.09946116 -64917.43541656 + entropy T*S EENTRO = -0.08722429 + eigenvalues EBANDS = -4676.81428043 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1172.60132992 eV + + energy without entropy = -1172.51410563 energy(sigma->0) = -1172.55771778 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 24) --------------------------------------- + + + POTLOK: cpu time 0.2789: real time 0.2960 + SETDIJ: cpu time 3.8290: real time 3.8308 + EDDAV: cpu time 27.3339: real time 27.3523 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0789: real time 0.0789 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.5228: real time 31.5602 + + eigenvalue-minimisations : 2744 + total energy-change (2. order) : 0.1562976E+03 (-0.1665388E+03) + number of electron 761.9999985 magnetization -0.0000003 + augmentation part -7.6298527 magnetization -0.3078139 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54512.31486197 + -Hartree energ DENC = -11309.89084564 + -exchange EXHF = 2019.77621718 + -V(xc)+E(xc) XCENC = 1527.86947933 + PAW double counting = 64460.53079299 -63965.21300122 + entropy T*S EENTRO = -0.00027535 + eigenvalues EBANDS = -4531.17424286 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1016.30377955 eV + + energy without entropy = -1016.30350420 energy(sigma->0) = -1016.30364187 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 25) --------------------------------------- + + + POTLOK: cpu time 0.2950: real time 0.2951 + SETDIJ: cpu time 3.8202: real time 3.8219 + EDDAV: cpu time 26.6212: real time 26.6380 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0801: real time 0.0801 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.8189: real time 30.8375 + + eigenvalue-minimisations : 2520 + total energy-change (2. order) : 0.1682699E+02 (-0.2265227E+03) + number of electron 761.9999984 magnetization -0.0000001 + augmentation part -10.2584859 magnetization -0.3104769 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54512.31486197 + -Hartree energ DENC = -11299.82628842 + -exchange EXHF = 2064.09640625 + -V(xc)+E(xc) XCENC = 1530.48995909 + PAW double counting = 64816.55709363 -64301.19409391 + entropy T*S EENTRO = -0.03305493 + eigenvalues EBANDS = -4591.36490301 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -999.47678525 eV + + energy without entropy = -999.44373033 energy(sigma->0) = -999.46025779 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 26) --------------------------------------- + + + POTLOK: cpu time 0.2788: real time 0.2944 + SETDIJ: cpu time 3.7285: real time 3.7298 + EDDAV: cpu time 27.9939: real time 28.0139 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0792: real time 0.0792 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.0829: real time 32.1197 + + eigenvalue-minimisations : 3208 + total energy-change (2. order) :-0.6598950E+01 (-0.5880585E+02) + number of electron 761.9999984 magnetization -0.0000002 + augmentation part -3.5948155 magnetization 0.0180024 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54512.31486197 + -Hartree energ DENC = -11294.32149811 + -exchange EXHF = 2070.90340462 + -V(xc)+E(xc) XCENC = 1534.64517954 + PAW double counting = 64413.85238989 -63865.58878471 + entropy T*S EENTRO = -0.03239951 + eigenvalues EBANDS = -4647.33212267 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1006.07573491 eV + + energy without entropy = -1006.04333540 energy(sigma->0) = -1006.05953516 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 27) --------------------------------------- + + + POTLOK: cpu time 0.2788: real time 0.2931 + SETDIJ: cpu time 3.8000: real time 3.8018 + EDDAV: cpu time 26.5449: real time 26.5613 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0787: real time 0.0787 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.7050: real time 30.7375 + + eigenvalue-minimisations : 2440 + total energy-change (2. order) :-0.1609209E+03 (-0.8447818E+03) + number of electron 761.9999983 magnetization -0.0000001 + augmentation part 6.3614405 magnetization -0.0633848 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54512.31486197 + -Hartree energ DENC = -11331.93481846 + -exchange EXHF = 2052.45802646 + -V(xc)+E(xc) XCENC = 1533.74695142 + PAW double counting = 64984.62303148 -64496.90434954 + entropy T*S EENTRO = -0.05341522 + eigenvalues EBANDS = -4690.73018072 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1166.99665856 eV + + energy without entropy = -1166.94324333 energy(sigma->0) = -1166.96995094 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 28) --------------------------------------- + + + POTLOK: cpu time 0.2803: real time 0.2964 + SETDIJ: cpu time 3.8312: real time 3.8325 + EDDAV: cpu time 27.0262: real time 27.0439 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.2179: real time 31.2529 + + eigenvalue-minimisations : 2520 + total energy-change (2. order) : 0.5196214E+02 (-0.4873049E+03) + number of electron 761.9999982 magnetization -0.0000004 + augmentation part -2.0231483 magnetization 0.1099030 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54512.31486197 + -Hartree energ DENC = -11342.51691914 + -exchange EXHF = 2011.48360578 + -V(xc)+E(xc) XCENC = 1525.60450530 + PAW double counting = 64316.65371127 -63835.11180029 + entropy T*S EENTRO = -0.00184510 + eigenvalues EBANDS = -4572.94387360 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1115.03451975 eV + + energy without entropy = -1115.03267464 energy(sigma->0) = -1115.03359720 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 29) --------------------------------------- + + + POTLOK: cpu time 0.2947: real time 0.2948 + SETDIJ: cpu time 3.8222: real time 3.8241 + EDDAV: cpu time 26.5355: real time 26.5524 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0828: real time 0.0828 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 30.7374: real time 30.7564 + + eigenvalue-minimisations : 2472 + total energy-change (2. order) : 0.5294936E+02 (-0.4604244E+03) + number of electron 761.9999983 magnetization -0.0000001 + augmentation part -4.2687553 magnetization 0.0382693 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54512.31486197 + -Hartree energ DENC = -11331.48687414 + -exchange EXHF = 2049.83948998 + -V(xc)+E(xc) XCENC = 1527.41038698 + PAW double counting = 64903.66390077 -64415.86125148 + entropy T*S EENTRO = -0.08799532 + eigenvalues EBANDS = -4577.36090797 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1062.08515515 eV + + energy without entropy = -1061.99715983 energy(sigma->0) = -1062.04115749 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 30) --------------------------------------- + + + POTLOK: cpu time 0.2973: real time 0.2979 + SETDIJ: cpu time 3.8071: real time 3.8085 + EDDAV: cpu time 27.8312: real time 27.8497 + DOS: cpu time 0.0016: real time 0.0015 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 32.0158: real time 32.0363 + + eigenvalue-minimisations : 3096 + total energy-change (2. order) : 0.1597761E+02 (-0.2293738E+03) + number of electron 761.9999984 magnetization -0.0000006 + augmentation part -2.6999174 magnetization 0.0633831 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54512.31486197 + -Hartree energ DENC = -11335.07795359 + -exchange EXHF = 2061.65942233 + -V(xc)+E(xc) XCENC = 1531.40384712 + PAW double counting = 64554.18806438 -64035.27201402 + entropy T*S EENTRO = -0.01033075 + eigenvalues EBANDS = -4604.79667775 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1046.10754624 eV + + energy without entropy = -1046.09721550 energy(sigma->0) = -1046.10238087 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 31) --------------------------------------- + + + POTLOK: cpu time 0.2785: real time 0.2958 + SETDIJ: cpu time 3.7768: real time 3.7782 + EDDAV: cpu time 26.4805: real time 26.4984 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0847: real time 0.0847 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.6230: real time 30.6596 + + eigenvalue-minimisations : 2408 + total energy-change (2. order) :-0.1273980E+03 (-0.8369845E+03) + number of electron 761.9999985 magnetization -0.0000002 + augmentation part 5.5652835 magnetization -0.0849710 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54512.31486197 + -Hartree energ DENC = -11368.33826329 + -exchange EXHF = 2059.76422358 + -V(xc)+E(xc) XCENC = 1534.47425079 + PAW double counting = 65191.13596098 -64718.00670153 + entropy T*S EENTRO = -0.09223283 + eigenvalues EBANDS = -4654.24089129 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1173.50555756 eV + + energy without entropy = -1173.41332473 energy(sigma->0) = -1173.45944115 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 32) --------------------------------------- + + + POTLOK: cpu time 0.2955: real time 0.2956 + SETDIJ: cpu time 3.8410: real time 3.8431 + EDDAV: cpu time 27.4966: real time 27.5155 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0837: real time 0.0837 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.7191: real time 31.7401 + + eigenvalue-minimisations : 2656 + total energy-change (2. order) : 0.1699918E+03 (-0.1952095E+03) + number of electron 761.9999982 magnetization -0.0000007 + augmentation part -7.7462143 magnetization -0.1487880 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54512.31486197 + -Hartree energ DENC = -11332.56126767 + -exchange EXHF = 2011.66788458 + -V(xc)+E(xc) XCENC = 1527.32891514 + PAW double counting = 64304.95265774 -63815.21860832 + entropy T*S EENTRO = -0.00039017 + eigenvalues EBANDS = -4481.48101595 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1003.51372861 eV + + energy without entropy = -1003.51333845 energy(sigma->0) = -1003.51353353 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 33) --------------------------------------- + + + POTLOK: cpu time 0.2792: real time 0.2961 + SETDIJ: cpu time 3.8185: real time 3.8204 + EDDAV: cpu time 26.6538: real time 26.6720 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0839: real time 0.0839 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.8378: real time 30.8748 + + eigenvalue-minimisations : 2528 + total energy-change (2. order) :-0.1757623E+00 (-0.2396210E+03) + number of electron 761.9999981 magnetization -0.0000003 + augmentation part -5.3042744 magnetization -0.5464888 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54512.31486197 + -Hartree energ DENC = -11313.11321292 + -exchange EXHF = 2062.22281350 + -V(xc)+E(xc) XCENC = 1530.49789541 + PAW double counting = 64807.57176895 -64297.11584206 + entropy T*S EENTRO = -0.02305333 + eigenvalues EBANDS = -4575.52795647 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1003.68949090 eV + + energy without entropy = -1003.66643756 energy(sigma->0) = -1003.67796423 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 34) --------------------------------------- + + + POTLOK: cpu time 0.2789: real time 0.2956 + SETDIJ: cpu time 3.7887: real time 3.7906 + EDDAV: cpu time 26.5528: real time 26.5690 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0781: real time 0.0781 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.7005: real time 30.7353 + + eigenvalue-minimisations : 2472 + total energy-change (2. order) :-0.3706960E+02 (-0.2318080E+03) + number of electron 761.9999981 magnetization -0.0000008 + augmentation part -1.2596766 magnetization 0.1825510 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54512.31486197 + -Hartree energ DENC = -11337.84050653 + -exchange EXHF = 2058.28314058 + -V(xc)+E(xc) XCENC = 1533.68450321 + PAW double counting = 64666.12004718 -64146.90274967 + entropy T*S EENTRO = -0.00004683 + eigenvalues EBANDS = -4595.90157275 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1040.75908878 eV + + energy without entropy = -1040.75904195 energy(sigma->0) = -1040.75906536 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 35) --------------------------------------- + + + POTLOK: cpu time 0.2961: real time 0.2967 + SETDIJ: cpu time 3.7751: real time 3.7767 + EDDAV: cpu time 26.3263: real time 26.3451 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0803: real time 0.0803 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 30.4800: real time 30.5010 + + eigenvalue-minimisations : 2304 + total energy-change (2. order) :-0.1272307E+03 (-0.8275803E+03) + number of electron 761.9999983 magnetization 0.0000004 + augmentation part 5.3229299 magnetization -0.5629818 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54512.31486197 + -Hartree energ DENC = -11372.98671173 + -exchange EXHF = 2058.05110341 + -V(xc)+E(xc) XCENC = 1535.15993802 + PAW double counting = 65213.39450594 -64742.55597866 + entropy T*S EENTRO = -0.08535152 + eigenvalues EBANDS = -4640.76542048 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1167.98981899 eV + + energy without entropy = -1167.90446747 energy(sigma->0) = -1167.94714323 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 36) --------------------------------------- + + + POTLOK: cpu time 0.2811: real time 0.2945 + SETDIJ: cpu time 3.8259: real time 3.8278 + EDDAV: cpu time 27.3377: real time 27.3580 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0823: real time 0.0823 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.5293: real time 31.5650 + + eigenvalue-minimisations : 2728 + total energy-change (2. order) : 0.1606218E+03 (-0.1959032E+03) + number of electron 761.9999983 magnetization -0.0000010 + augmentation part -9.4600169 magnetization -0.2787347 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54512.31486197 + -Hartree energ DENC = -11342.81633642 + -exchange EXHF = 2014.29860083 + -V(xc)+E(xc) XCENC = 1528.22150326 + PAW double counting = 64483.57486515 -63995.94400234 + entropy T*S EENTRO = -0.00030484 + eigenvalues EBANDS = -4476.50044503 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1007.36802336 eV + + energy without entropy = -1007.36771852 energy(sigma->0) = -1007.36787094 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 37) --------------------------------------- + + + POTLOK: cpu time 0.2963: real time 0.2971 + SETDIJ: cpu time 3.8502: real time 3.8520 + EDDAV: cpu time 26.8368: real time 26.8552 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0792: real time 0.0796 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.0649: real time 31.0862 + + eigenvalue-minimisations : 2688 + total energy-change (2. order) : 0.2724671E+02 (-0.1063800E+03) + number of electron 761.9999982 magnetization -0.0000001 + augmentation part -9.4526959 magnetization -0.6498571 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54512.31486197 + -Hartree energ DENC = -11300.69809207 + -exchange EXHF = 2065.33586132 + -V(xc)+E(xc) XCENC = 1531.25714577 + PAW double counting = 64673.28244430 -64148.93943412 + entropy T*S EENTRO = -0.00112924 + eigenvalues EBANDS = -4582.15620737 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -980.12131538 eV + + energy without entropy = -980.12018614 energy(sigma->0) = -980.12075076 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 38) --------------------------------------- + + + POTLOK: cpu time 0.2783: real time 0.2973 + SETDIJ: cpu time 3.7253: real time 3.7272 + EDDAV: cpu time 26.7139: real time 26.7338 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0826: real time 0.0826 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.8024: real time 30.8432 + + eigenvalue-minimisations : 2568 + total energy-change (2. order) :-0.2590616E+02 (-0.9236274E+02) + number of electron 761.9999982 magnetization -0.0000009 + augmentation part -2.8588947 magnetization 0.0678688 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54512.31486197 + -Hartree energ DENC = -11319.60739989 + -exchange EXHF = 2071.46585141 + -V(xc)+E(xc) XCENC = 1535.74765351 + PAW double counting = 64475.23778236 -63931.25255529 + entropy T*S EENTRO = -0.00218719 + eigenvalues EBANDS = -4619.41471417 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1006.02747324 eV + + energy without entropy = -1006.02528605 energy(sigma->0) = -1006.02637964 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 39) --------------------------------------- + + + POTLOK: cpu time 0.2817: real time 0.2963 + SETDIJ: cpu time 3.7759: real time 3.7776 + EDDAV: cpu time 26.3291: real time 26.3497 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0812: real time 0.0812 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.4704: real time 30.5073 + + eigenvalue-minimisations : 2312 + total energy-change (2. order) :-0.1578279E+03 (-0.7930368E+03) + number of electron 761.9999984 magnetization 0.0000005 + augmentation part 5.1871101 magnetization -0.0571164 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54512.31486197 + -Hartree energ DENC = -11353.71189659 + -exchange EXHF = 2053.26436735 + -V(xc)+E(xc) XCENC = 1534.92497511 + PAW double counting = 64906.90345973 -64422.37277475 + entropy T*S EENTRO = -0.07594508 + eigenvalues EBANDS = -4664.58561453 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1163.85533272 eV + + energy without entropy = -1163.77938764 energy(sigma->0) = -1163.81736018 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 40) --------------------------------------- + + + POTLOK: cpu time 0.2786: real time 0.2946 + SETDIJ: cpu time 3.8616: real time 3.8638 + EDDAV: cpu time 27.2859: real time 27.3055 + DOS: cpu time 0.0014: real time 0.0014 + -------------------------------------------- + LOOP: cpu time 31.4275: real time 31.4653 + + eigenvalue-minimisations : 2696 + total energy-change (2. order) : 0.1680035E+03 (-0.1395060E+03) + number of electron 761.9999984 magnetization 0.0000005 + augmentation part 5.1871101 magnetization -0.0571164 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54512.31486197 + -Hartree energ DENC = -11311.86293957 + -exchange EXHF = 2007.93456700 + -V(xc)+E(xc) XCENC = 1526.25737590 + PAW double counting = 64202.98709836 -63706.89563822 + entropy T*S EENTRO = -0.02839998 + eigenvalues EBANDS = -4496.04199112 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -995.85183159 eV + + energy without entropy = -995.82343161 energy(sigma->0) = -995.83763160 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + + average (electrostatic) potential at core + the test charge 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self-consistency was not achieved in the given | +| number of steps (NELM). The forces and other quantities evaluated | +| might not be reliable so examine the results carefully. If you find | +| spurious results, we suggest increasing NELM, if you were close to | +| convergence or switching to a different ALGO or adjusting the | +| density mixing parameters otherwise. | +| | + ----------------------------------------------------------------------------- + + + optimized coefficients for linear combined projectors, energy window -36.93 17.45 + species Ce NT= 1 L= 0 0.989 -0.078 + species Ce NT= 1 L= 1 0.969 0.022 + species Ce NT= 1 L= 2 0.724 -0.765 + species Ce NT= 1 L= 3 0.959 0.965 + species O NT= 2 L= 0 0.901 -0.968 + species O NT= 2 L= 1 0.851 -0.935 + + + + total charge + +# of ion s p d f tot +-------------------------------------------------- + 1 2.036 5.841 1.145 0.934 9.956 + 2 2.083 5.819 0.608 0.442 8.951 + 3 2.031 5.829 1.015 0.857 9.732 + 4 2.048 5.838 0.995 0.775 9.656 + 5 2.067 5.850 1.057 0.712 9.686 + 6 2.039 5.855 1.091 0.784 9.768 + 7 2.003 5.841 0.778 0.787 9.408 + 8 2.027 5.836 1.056 0.926 9.845 + 9 2.388 5.694 1.748 5.466 15.296 + 10 2.042 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------------------------------------------------------------------------------------- + Total 37.25322 36.32841 19.64060 26.44320 28.43501 -0.45880 + in kB 48.29588 47.09694 25.46251 34.28154 36.86377 -0.59480 + external pressure = 40.29 kB Pullay stress = 0.00 kB + + + VOLUME and BASIS-vectors are now : + ----------------------------------------------------------------------------- + energy-cutoff : 550.00 + volume of cell : 1235.85 + direct lattice vectors reciprocal lattice vectors + 10.731360000 0.000000000 0.000000000 0.093184834 0.000000000 0.000000000 + 0.000000000 10.731360000 0.000000000 0.000000000 0.093184834 0.000000000 + 0.000000000 0.000000000 10.731360000 0.000000000 0.000000000 0.093184834 + + length of vectors + 10.731360000 10.731360000 10.731360000 0.093184834 0.093184834 0.093184834 + + + FORCES acting on ions + electron-ion (+dipol) ewald-force non-local-force convergence-correction + 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+-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 4.1673: real time 4.1696 + + +-------------------------------------------------------------------------------------------------------- + + + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0272: real time 0.0621 + FEWALD: cpu time 0.0046: real time 0.0046 + + real space projection operators: + total allocation : 64541.00 KBytes + max/ min on nodes : 4811.94 3638.94 + + ORTHCH: cpu time 0.2147: real time 0.2157 + LOOP+: cpu time 1314.4882: real time 1315.8444 + + +--------------------------------------- Ionic step 4 ------------------------------------------- + + + + +--------------------------------------- Iteration 4( 1) --------------------------------------- + + + POTLOK: cpu time 0.2673: real time 0.2673 + SETDIJ: cpu time 3.8060: real time 3.8083 + EDDAV: cpu time 27.4300: real time 27.4531 + DOS: cpu time 0.0097: real time 0.0101 + CHARGE: cpu time 0.0891: real time 0.0897 + MIXING: cpu time 0.0012: real time 0.0012 + -------------------------------------------- + LOOP: cpu time 31.6049: real time 31.6312 + + eigenvalue-minimisations : 3112 + total energy-change (2. order) : 0.1827161E+03 (-0.1414552E+03) + number of electron 761.9999976 magnetization -0.0000003 + augmentation part -10.2418690 magnetization -0.3152883 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54540.47632517 + -Hartree energ DENC = -11262.59115767 + -exchange EXHF = 2063.43542612 + -V(xc)+E(xc) XCENC = 1529.43287268 + PAW double counting = 64531.63094471 -64003.28748463 + entropy T*S EENTRO = -0.02183683 + eigenvalues EBANDS = -4593.37462994 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -981.13923273 eV + + energy without entropy = -981.11739590 energy(sigma->0) = -981.12831432 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 2) --------------------------------------- + + + POTLOK: cpu time 0.2943: real time 0.3088 + SETDIJ: cpu time 3.7269: real time 3.7285 + EDDAV: cpu time 26.7933: real time 26.8138 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0835: real time 0.0835 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.8988: real time 30.9355 + + eigenvalue-minimisations : 2760 + total energy-change (2. order) :-0.2327080E+02 (-0.1070517E+03) + number of electron 761.9999972 magnetization -0.0000008 + augmentation part -3.8756427 magnetization -0.1288807 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54540.47632517 + -Hartree energ DENC = -11317.03118796 + -exchange EXHF = 2080.19703045 + -V(xc)+E(xc) XCENC = 1535.82948062 + PAW double counting = 64426.79367984 -63878.85911742 + entropy T*S EENTRO = -0.00528666 + eigenvalues EBANDS = -4604.97126210 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1004.41003040 eV + + energy without entropy = -1004.40474374 energy(sigma->0) = -1004.40738707 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 3) --------------------------------------- + + + POTLOK: cpu time 0.2811: real time 0.2937 + SETDIJ: cpu time 3.7753: real time 3.7774 + EDDAV: cpu time 26.4531: real time 26.4713 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0851: real time 0.0852 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.5971: real time 30.6300 + + eigenvalue-minimisations : 2456 + total energy-change (2. order) :-0.1607252E+03 (-0.7647474E+03) + number of electron 761.9999972 magnetization -0.0000003 + augmentation part 5.0276215 magnetization 0.3329386 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54540.47632517 + -Hartree energ DENC = -11336.16104329 + -exchange EXHF = 2057.22703032 + -V(xc)+E(xc) XCENC = 1535.66339370 + PAW double counting = 64740.76418155 -64246.19746947 + entropy T*S EENTRO = -0.10123410 + eigenvalues EBANDS = -4669.96669096 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1165.13519941 eV + + energy without entropy = -1165.03396531 energy(sigma->0) = -1165.08458236 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 4) --------------------------------------- + + + POTLOK: cpu time 0.2782: real time 0.2983 + SETDIJ: cpu time 3.8600: real time 3.8620 + EDDAV: cpu time 27.2189: real time 27.2375 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0822: real time 0.0822 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.4417: real time 31.4824 + + eigenvalue-minimisations : 2616 + total energy-change (2. order) : 0.1603790E+03 (-0.1911788E+03) + number of electron 761.9999971 magnetization -0.0000004 + augmentation part -10.4622938 magnetization 0.2032838 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54540.47632517 + -Hartree energ DENC = -11309.40709458 + -exchange EXHF = 2009.71689767 + -V(xc)+E(xc) XCENC = 1526.74708628 + PAW double counting = 64169.45000797 -63672.11981181 + entropy T*S EENTRO = -0.00987520 + eigenvalues EBANDS = -4482.77009238 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1004.75624923 eV + + energy without entropy = -1004.74637403 energy(sigma->0) = -1004.75131163 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 5) --------------------------------------- + + + POTLOK: cpu time 0.2814: real time 0.2961 + SETDIJ: cpu time 3.8146: real time 3.8159 + EDDAV: cpu time 26.9511: real time 26.9706 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0779: real time 0.0779 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.1275: real time 31.1631 + + eigenvalue-minimisations : 2792 + total energy-change (2. order) : 0.1740012E+02 (-0.6859009E+02) + number of electron 761.9999969 magnetization -0.0000003 + augmentation part -11.5836338 magnetization 0.1983842 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54540.47632517 + -Hartree energ DENC = -11269.37131765 + -exchange EXHF = 2064.87623668 + -V(xc)+E(xc) XCENC = 1530.09490911 + PAW double counting = 64309.78030898 -63773.39200055 + entropy T*S EENTRO = -0.02636346 + eigenvalues EBANDS = -4602.95453149 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -987.35612556 eV + + energy without entropy = -987.32976210 energy(sigma->0) = -987.34294383 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 6) --------------------------------------- + + + POTLOK: cpu time 0.2948: real time 0.2958 + SETDIJ: cpu time 3.7270: real time 3.7285 + EDDAV: cpu time 27.1963: real time 27.2165 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0830: real time 0.0830 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.3033: real time 31.3260 + + eigenvalue-minimisations : 2952 + total energy-change (2. order) :-0.1828940E+02 (-0.6938424E+02) + number of electron 761.9999968 magnetization -0.0000003 + augmentation part -3.6382839 magnetization -0.0742506 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54540.47632517 + -Hartree energ DENC = -11318.16404329 + -exchange EXHF = 2085.38364848 + -V(xc)+E(xc) XCENC = 1536.84938382 + PAW double counting = 64152.64465898 -63595.36044063 + entropy T*S EENTRO = -0.00805914 + eigenvalues EBANDS = -4620.62730409 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1005.64552304 eV + + energy without entropy = -1005.63746390 energy(sigma->0) = -1005.64149347 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 7) --------------------------------------- + + + POTLOK: cpu time 0.2789: real time 0.2954 + SETDIJ: cpu time 3.7655: real time 3.7673 + EDDAV: cpu time 26.3701: real time 26.3870 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0798: real time 0.0798 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.4967: real time 30.5319 + + eigenvalue-minimisations : 2312 + total energy-change (2. order) :-0.1799990E+03 (-0.8491044E+03) + number of electron 761.9999971 magnetization 0.0000001 + augmentation part 4.2513133 magnetization 1.0324816 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54540.47632517 + -Hartree energ DENC = -11326.17162074 + -exchange EXHF = 2048.52302608 + -V(xc)+E(xc) XCENC = 1534.27357738 + PAW double counting = 64652.97336940 -64163.33547687 + entropy T*S EENTRO = -0.09111575 + eigenvalues EBANDS = -4685.45293496 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1185.64454262 eV + + energy without entropy = -1185.55342687 energy(sigma->0) = -1185.59898475 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 8) --------------------------------------- + + + POTLOK: cpu time 0.2793: real time 0.2970 + SETDIJ: cpu time 3.8674: real time 3.8685 + EDDAV: cpu time 27.0522: real time 27.0720 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.2788: real time 31.3174 + + eigenvalue-minimisations : 2560 + total energy-change (2. order) : 0.1785370E+03 (-0.1265663E+03) + number of electron 761.9999970 magnetization -0.0000001 + augmentation part -12.5471550 magnetization 0.8634842 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54540.47632517 + -Hartree energ DENC = -11271.55886956 + -exchange EXHF = 2004.48360318 + -V(xc)+E(xc) XCENC = 1525.12012110 + PAW double counting = 63929.51297987 -63428.37008948 + entropy T*S EENTRO = -0.00013781 + eigenvalues EBANDS = -4519.93179326 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1007.10755313 eV + + energy without entropy = -1007.10741532 energy(sigma->0) = -1007.10748422 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 9) --------------------------------------- + + + POTLOK: cpu time 0.2821: real time 0.2964 + SETDIJ: cpu time 3.8214: real time 3.8234 + EDDAV: cpu time 27.0031: real time 27.0231 + DOS: cpu time 0.0016: real time 0.0015 + CHARGE: cpu time 0.0782: real time 0.0782 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.1870: real time 31.2233 + + eigenvalue-minimisations : 2856 + total energy-change (2. order) : 0.2930549E+02 (-0.5483572E+02) + number of electron 761.9999969 magnetization 0.0000001 + augmentation part -12.7432483 magnetization 0.5864679 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54540.47632517 + -Hartree energ DENC = -11237.55976403 + -exchange EXHF = 2071.08563594 + -V(xc)+E(xc) XCENC = 1529.59613469 + PAW double counting = 64077.60715512 -63532.90307157 + entropy T*S EENTRO = -0.02935681 + eigenvalues EBANDS = -4639.23542851 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -977.80206234 eV + + energy without entropy = -977.77270553 energy(sigma->0) = -977.78738393 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 10) --------------------------------------- + + + POTLOK: cpu time 0.2862: real time 0.2959 + SETDIJ: cpu time 3.7312: real time 3.7330 + EDDAV: cpu time 27.3618: real time 27.3788 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0940: real time 0.0940 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.4756: real time 31.5042 + + eigenvalue-minimisations : 3048 + total energy-change (2. order) :-0.1673268E+02 (-0.6218610E+02) + number of electron 761.9999970 magnetization 0.0000002 + augmentation part -3.4966958 magnetization 0.1772498 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54540.47632517 + -Hartree energ DENC = -11304.53342968 + -exchange EXHF = 2089.69496081 + -V(xc)+E(xc) XCENC = 1537.42896451 + PAW double counting = 63868.47249663 -63302.87487324 + entropy T*S EENTRO = -0.00016126 + eigenvalues EBANDS = -4636.35933178 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -994.53474118 eV + + energy without entropy = -994.53457992 energy(sigma->0) = -994.53466055 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 11) --------------------------------------- + + + POTLOK: cpu time 0.3299: real time 0.3306 + SETDIJ: cpu time 3.7750: real time 3.7763 + EDDAV: cpu time 26.3436: real time 26.3612 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0793: real time 0.0793 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.5302: real time 30.5498 + + eigenvalue-minimisations : 2384 + total energy-change (2. order) :-0.1655433E+03 (-0.8157954E+03) + number of electron 761.9999972 magnetization 0.0000002 + augmentation part 3.7341574 magnetization 0.3124233 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54540.47632517 + -Hartree energ DENC = -11287.69065042 + -exchange EXHF = 2037.62649995 + -V(xc)+E(xc) XCENC = 1532.10915661 + PAW double counting = 64298.09331126 -63799.56847918 + entropy T*S EENTRO = -0.11480989 + eigenvalues EBANDS = -4694.16972831 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1160.07806714 eV + + energy without entropy = -1159.96325725 energy(sigma->0) = -1160.02066220 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 12) --------------------------------------- + + + POTLOK: cpu time 0.2818: real time 0.2953 + SETDIJ: cpu time 3.8648: real time 3.8666 + EDDAV: cpu time 27.3446: real time 27.3633 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0776: real time 0.0784 + MIXING: cpu time 0.0006: real time 0.0006 + -------------------------------------------- + LOOP: cpu time 31.5707: real time 31.6054 + + eigenvalue-minimisations : 2624 + total energy-change (2. order) : 0.1497902E+03 (-0.1600785E+03) + number of electron 761.9999970 magnetization 0.0000002 + augmentation part -12.0560386 magnetization 0.2212136 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54540.47632517 + -Hartree energ DENC = -11237.95466877 + -exchange EXHF = 2001.72535247 + -V(xc)+E(xc) XCENC = 1522.11594136 + PAW double counting = 63733.83842004 -63227.95440600 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4555.69511771 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1010.28784578 eV + + energy without entropy = -1010.28784578 energy(sigma->0) = -1010.28784578 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 13) --------------------------------------- + + + POTLOK: cpu time 0.2957: real time 0.2958 + SETDIJ: cpu time 3.8200: real time 3.8219 + EDDAV: cpu time 27.0278: real time 27.0455 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0791: real time 0.0791 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.2250: real time 31.2448 + + eigenvalue-minimisations : 2880 + total energy-change (2. order) : 0.2791909E+02 (-0.6067815E+02) + number of electron 761.9999968 magnetization 0.0000003 + augmentation part -12.8512131 magnetization 0.2024980 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54540.47632517 + -Hartree energ DENC = -11233.42941597 + -exchange EXHF = 2072.08000703 + -V(xc)+E(xc) XCENC = 1528.66520403 + PAW double counting = 64009.58459731 -63462.96845917 + entropy T*S EENTRO = -0.03631167 + eigenvalues EBANDS = -4649.90100908 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -982.36875469 eV + + energy without entropy = -982.33244302 energy(sigma->0) = -982.35059886 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 14) --------------------------------------- + + + POTLOK: cpu time 0.2779: real time 0.2952 + SETDIJ: cpu time 3.7266: real time 3.7284 + EDDAV: cpu time 27.8608: real time 27.8791 + DOS: cpu time 0.0018: real time 0.0020 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.9454: real time 31.9830 + + eigenvalue-minimisations : 3112 + total energy-change (2. order) :-0.7352946E+01 (-0.4192729E+02) + number of electron 761.9999970 magnetization 0.0000003 + augmentation part -4.9601475 magnetization -0.0696071 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54540.47632517 + -Hartree energ DENC = -11309.22514995 + -exchange EXHF = 2090.65175988 + -V(xc)+E(xc) XCENC = 1537.86580146 + PAW double counting = 63783.39655427 -63214.67073059 + entropy T*S EENTRO = -0.00173559 + eigenvalues EBANDS = -4631.37483317 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -989.72170085 eV + + energy without entropy = -989.71996526 energy(sigma->0) = -989.72083306 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 15) --------------------------------------- + + + POTLOK: cpu time 0.2788: real time 0.2955 + SETDIJ: cpu time 3.7801: real time 3.7819 + EDDAV: cpu time 26.6659: real time 26.6840 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0794: real time 0.0795 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.8070: real time 30.8437 + + eigenvalue-minimisations : 2632 + total energy-change (2. order) :-0.1885276E+03 (-0.8201196E+03) + number of electron 761.9999972 magnetization 0.0000003 + augmentation part 3.9526841 magnetization -0.0707113 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54540.47632517 + -Hartree energ DENC = -11299.83008869 + -exchange EXHF = 2047.19546882 + -V(xc)+E(xc) XCENC = 1533.76721986 + PAW double counting = 64088.96427026 -63580.29098192 + entropy T*S EENTRO = -0.10377940 + eigenvalues EBANDS = -4721.58807508 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1178.24933332 eV + + energy without entropy = -1178.14555393 energy(sigma->0) = -1178.19744362 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 16) --------------------------------------- + + + POTLOK: cpu time 0.2793: real time 0.2971 + SETDIJ: cpu time 3.8276: real time 3.8294 + EDDAV: cpu time 27.5328: real time 27.5517 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.7194: real time 31.7580 + + eigenvalue-minimisations : 2560 + total energy-change (2. order) : 0.1730861E+03 (-0.1407126E+03) + number of electron 761.9999970 magnetization 0.0000001 + augmentation part -12.7168078 magnetization -0.5733719 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54540.47632517 + -Hartree energ DENC = -11246.38725370 + -exchange EXHF = 2002.75204948 + -V(xc)+E(xc) XCENC = 1523.24518004 + PAW double counting = 63659.31279698 -63148.69163942 + entropy T*S EENTRO = -0.00000355 + eigenvalues EBANDS = -4549.03097381 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1005.16321115 eV + + energy without entropy = -1005.16320760 energy(sigma->0) = -1005.16320937 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 17) --------------------------------------- + + + POTLOK: cpu time 0.2820: real time 0.2966 + SETDIJ: cpu time 3.8168: real time 3.8182 + EDDAV: cpu time 27.1146: real time 27.1348 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.2932: real time 31.3294 + + eigenvalue-minimisations : 2904 + total energy-change (2. order) : 0.2318523E+02 (-0.5398152E+02) + number of electron 761.9999968 magnetization 0.0000001 + augmentation part -14.1663560 magnetization -0.4423003 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54540.47632517 + -Hartree energ DENC = -11211.05665940 + -exchange EXHF = 2067.80035970 + -V(xc)+E(xc) XCENC = 1528.03737566 + PAW double counting = 63904.59665198 -63353.92476701 + entropy T*S EENTRO = -0.00128994 + eigenvalues EBANDS = -4671.06628228 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -981.97797847 eV + + energy without entropy = -981.97668853 energy(sigma->0) = -981.97733350 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 18) --------------------------------------- + + + POTLOK: cpu time 0.2940: real time 0.2942 + SETDIJ: cpu time 3.7257: real time 3.7276 + EDDAV: cpu time 27.1333: real time 27.1522 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0791: real time 0.0791 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.2344: real time 31.2554 + + eigenvalue-minimisations : 2944 + total energy-change (2. order) :-0.7274119E+01 (-0.3253928E+02) + number of electron 761.9999973 magnetization 0.0000002 + augmentation part -5.0473570 magnetization -0.0909053 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54540.47632517 + -Hartree energ DENC = -11285.03530534 + -exchange EXHF = 2093.76370093 + -V(xc)+E(xc) XCENC = 1537.46913194 + PAW double counting = 63719.76965935 -63145.67189893 + entropy T*S EENTRO = -0.02439263 + eigenvalues EBANDS = -4663.15962533 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -989.25209719 eV + + energy without entropy = -989.22770456 energy(sigma->0) = -989.23990087 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 19) --------------------------------------- + + + POTLOK: cpu time 0.2825: real time 0.2961 + SETDIJ: cpu time 3.8034: real time 3.8054 + EDDAV: cpu time 26.7770: real time 26.7968 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0793: real time 0.0793 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.9446: real time 30.9801 + + eigenvalue-minimisations : 2648 + total energy-change (2. order) :-0.1847629E+03 (-0.7697782E+03) + number of electron 761.9999974 magnetization -0.0000004 + augmentation part 6.1146826 magnetization -0.0937837 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54540.47632517 + -Hartree energ DENC = -11302.92406818 + -exchange EXHF = 2050.91432311 + -V(xc)+E(xc) XCENC = 1533.71244903 + PAW double counting = 63944.90602687 -63428.17614229 + entropy T*S EENTRO = -0.03215932 + eigenvalues EBANDS = -4726.05204671 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1174.01498467 eV + + energy without entropy = -1173.98282534 energy(sigma->0) = -1173.99890500 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 20) --------------------------------------- + + + POTLOK: cpu time 0.2810: real time 0.2951 + SETDIJ: cpu time 3.8345: real time 3.8364 + EDDAV: cpu time 26.9583: real time 26.9758 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0792: real time 0.0792 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.1553: real time 31.1888 + + eigenvalue-minimisations : 2480 + total energy-change (2. order) : 0.8452488E+02 (-0.4859473E+03) + number of electron 761.9999972 magnetization 0.0000001 + augmentation part -0.6969256 magnetization 0.0827598 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54540.47632517 + -Hartree energ DENC = -11328.98306123 + -exchange EXHF = 2009.67937076 + -V(xc)+E(xc) XCENC = 1524.40468125 + PAW double counting = 64025.11132221 -63533.39655943 + entropy T*S EENTRO = -0.04968307 + eigenvalues EBANDS = -4539.89280344 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1089.49010013 eV + + energy without entropy = -1089.44041706 energy(sigma->0) = -1089.46525859 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 21) --------------------------------------- + + + POTLOK: cpu time 0.2790: real time 0.2959 + SETDIJ: cpu time 3.8524: real time 3.8543 + EDDAV: cpu time 27.2592: real time 27.2769 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0782: real time 0.0782 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.4708: real time 31.5073 + + eigenvalue-minimisations : 2680 + total energy-change (2. order) : 0.8794806E+02 (-0.1647441E+03) + number of electron 761.9999968 magnetization -0.0000001 + augmentation part -13.6046449 magnetization -0.0556737 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54540.47632517 + -Hartree energ DENC = -11279.93878233 + -exchange EXHF = 2034.25956116 + -V(xc)+E(xc) XCENC = 1523.84778732 + PAW double counting = 64199.84153137 -63684.36473442 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4548.82403789 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1001.54204196 eV + + energy without entropy = -1001.54204196 energy(sigma->0) = -1001.54204196 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 22) --------------------------------------- + + + POTLOK: cpu time 0.2786: real time 0.2953 + SETDIJ: cpu time 3.7309: real time 3.7327 + EDDAV: cpu time 27.1584: real time 27.1778 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0781: real time 0.0782 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.2483: real time 31.2863 + + eigenvalue-minimisations : 2976 + total energy-change (2. order) : 0.2696977E+01 (-0.5568310E+02) + number of electron 761.9999971 magnetization 0.0000000 + augmentation part -4.0111242 magnetization -0.0815522 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54540.47632517 + -Hartree energ DENC = -11300.92356535 + -exchange EXHF = 2091.79628653 + -V(xc)+E(xc) XCENC = 1534.43160443 + PAW double counting = 64220.41061742 -63663.96713096 + entropy T*S EENTRO = -0.01003515 + eigenvalues EBANDS = -4634.21947443 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -998.84506469 eV + + energy without entropy = -998.83502954 energy(sigma->0) = -998.84004712 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 23) --------------------------------------- + + + POTLOK: cpu time 0.2947: real time 0.2947 + SETDIJ: cpu time 3.7606: real time 3.7626 + EDDAV: cpu time 26.6190: real time 26.6379 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0788: real time 0.0788 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.7554: real time 30.7764 + + eigenvalue-minimisations : 2584 + total energy-change (2. order) :-0.2165175E+03 (-0.8827837E+03) + number of electron 761.9999974 magnetization 0.0000015 + augmentation part 7.8505519 magnetization 0.8050139 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54540.47632517 + -Hartree energ DENC = -11360.01007669 + -exchange EXHF = 2064.87429555 + -V(xc)+E(xc) XCENC = 1536.04352327 + PAW double counting = 64632.10927545 -64136.80430305 + entropy T*S EENTRO = -0.05370264 + eigenvalues EBANDS = -4705.15822929 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1215.36258457 eV + + energy without entropy = -1215.30888193 energy(sigma->0) = -1215.33573325 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 24) --------------------------------------- + + + POTLOK: cpu time 0.2809: real time 0.2959 + SETDIJ: cpu time 3.8455: real time 3.8472 + EDDAV: cpu time 26.7284: real time 26.7453 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0793: real time 0.0793 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.9364: real time 30.9700 + + eigenvalue-minimisations : 2432 + total energy-change (2. order) : 0.8965715E+02 (-0.6472699E+03) + number of electron 761.9999973 magnetization -0.0000007 + augmentation part 2.7895948 magnetization 0.1513194 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54540.47632517 + -Hartree energ DENC = -11391.36960965 + -exchange EXHF = 2014.95287594 + -V(xc)+E(xc) XCENC = 1527.16165035 + PAW double counting = 64490.74847033 -64026.03844911 + entropy T*S EENTRO = -0.01068433 + eigenvalues EBANDS = -4494.78631866 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1125.70543230 eV + + energy without entropy = -1125.69474796 energy(sigma->0) = -1125.70009013 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 25) --------------------------------------- + + + POTLOK: cpu time 0.2950: real time 0.2951 + SETDIJ: cpu time 3.8525: real time 3.8543 + EDDAV: cpu time 26.9008: real time 26.9180 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0792: real time 0.0792 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.1299: real time 31.1490 + + eigenvalue-minimisations : 2600 + total energy-change (2. order) : 0.1277877E+03 (-0.1739012E+03) + number of electron 761.9999970 magnetization 0.0000006 + augmentation part -12.8030317 magnetization 0.2342807 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54540.47632517 + -Hartree energ DENC = -11301.45263643 + -exchange EXHF = 2019.27269087 + -V(xc)+E(xc) XCENC = 1524.17192764 + PAW double counting = 64503.50770930 -64009.67528334 + entropy T*S EENTRO = -0.05545121 + eigenvalues EBANDS = -4487.32328625 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -997.91769659 eV + + energy without entropy = -997.86224538 energy(sigma->0) = -997.88997098 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 26) --------------------------------------- + + + POTLOK: cpu time 0.2791: real time 0.2951 + SETDIJ: cpu time 3.7214: real time 3.7232 + EDDAV: cpu time 27.5583: real time 27.5768 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0790: real time 0.0790 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.6400: real time 31.6763 + + eigenvalue-minimisations : 2952 + total energy-change (2. order) :-0.1298071E+02 (-0.6838122E+02) + number of electron 761.9999975 magnetization -0.0000003 + augmentation part -4.4403634 magnetization -0.0680063 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54540.47632517 + -Hartree energ DENC = -11294.70422984 + -exchange EXHF = 2085.91477303 + -V(xc)+E(xc) XCENC = 1532.99640971 + PAW double counting = 64571.12496947 -64028.96882117 + entropy T*S EENTRO = -0.00001423 + eigenvalues EBANDS = -4630.89812258 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1010.89840276 eV + + energy without entropy = -1010.89838853 energy(sigma->0) = -1010.89839565 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 27) --------------------------------------- + + + POTLOK: cpu time 0.2903: real time 0.2950 + SETDIJ: cpu time 3.8106: real time 3.8124 + EDDAV: cpu time 26.5393: real time 26.5574 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0845: real time 0.0845 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.7272: real time 30.7519 + + eigenvalue-minimisations : 2472 + total energy-change (2. order) :-0.2086074E+03 (-0.9026717E+03) + number of electron 761.9999979 magnetization 0.0000023 + augmentation part 7.5285826 magnetization 0.4344260 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54540.47632517 + -Hartree energ DENC = -11373.10400243 + -exchange EXHF = 2073.05860364 + -V(xc)+E(xc) XCENC = 1536.58154477 + PAW double counting = 64960.62029680 -64474.81024177 + entropy T*S EENTRO = -0.07153185 + eigenvalues EBANDS = -4695.41712051 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1219.50581852 eV + + energy without entropy = -1219.43428667 energy(sigma->0) = -1219.47005260 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 28) --------------------------------------- + + + POTLOK: cpu time 0.2792: real time 0.2956 + SETDIJ: cpu time 3.8365: real time 3.8380 + EDDAV: cpu time 26.9882: real time 27.0083 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.1841: real time 31.2222 + + eigenvalue-minimisations : 2520 + total energy-change (2. order) : 0.1962885E+03 (-0.2884558E+03) + number of electron 761.9999981 magnetization 0.0000014 + augmentation part -8.1862447 magnetization 0.9954177 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54540.47632517 + -Hartree energ DENC = -11358.68388587 + -exchange EXHF = 2012.38160787 + -V(xc)+E(xc) XCENC = 1527.75682444 + PAW double counting = 64356.58540815 -63876.94720931 + entropy T*S EENTRO = -0.00479544 + eigenvalues EBANDS = -4437.94185486 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1023.21727219 eV + + energy without entropy = -1023.21247675 energy(sigma->0) = -1023.21487447 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 29) --------------------------------------- + + + POTLOK: cpu time 0.2958: real time 0.2966 + SETDIJ: cpu time 3.8266: real time 3.8284 + EDDAV: cpu time 26.8128: real time 26.8306 + DOS: cpu time 0.0017: real time 0.0016 + CHARGE: cpu time 0.0793: real time 0.0793 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.0170: real time 31.0375 + + eigenvalue-minimisations : 2712 + total energy-change (2. order) : 0.2588478E+02 (-0.1054498E+03) + number of electron 761.9999971 magnetization -0.0000011 + augmentation part -11.8536908 magnetization 0.5507566 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54540.47632517 + -Hartree energ DENC = -11256.92117242 + -exchange EXHF = 2048.72464849 + -V(xc)+E(xc) XCENC = 1527.43125616 + PAW double counting = 64246.53718119 -63723.96620686 + entropy T*S EENTRO = -0.05078895 + eigenvalues EBANDS = -4592.72404597 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -997.33249553 eV + + energy without entropy = -997.28170658 energy(sigma->0) = -997.30710105 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 30) --------------------------------------- + + + POTLOK: cpu time 0.2953: real time 0.2961 + SETDIJ: cpu time 3.7165: real time 3.7185 + EDDAV: cpu time 27.8083: real time 27.8268 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0789: real time 0.0789 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.9014: real time 31.9227 + + eigenvalue-minimisations : 3136 + total energy-change (2. order) :-0.1615617E+02 (-0.6909524E+02) + number of electron 761.9999972 magnetization 0.0000008 + augmentation part -3.8024279 magnetization 0.1684488 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54540.47632517 + -Hartree energ DENC = -11282.10755419 + -exchange EXHF = 2082.58338765 + -V(xc)+E(xc) XCENC = 1534.74413838 + PAW double counting = 64070.33202311 -63517.61482123 + entropy T*S EENTRO = -0.01277225 + eigenvalues EBANDS = -4655.04969638 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.48866209 eV + + energy without entropy = -1013.47588984 energy(sigma->0) = -1013.48227596 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 31) --------------------------------------- + + + POTLOK: cpu time 0.2783: real time 0.2973 + SETDIJ: cpu time 3.8012: real time 3.8028 + EDDAV: cpu time 26.4661: real time 26.4835 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0793: real time 0.0794 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.6274: real time 30.6654 + + eigenvalue-minimisations : 2464 + total energy-change (2. order) :-0.1704781E+03 (-0.8739691E+03) + number of electron 761.9999981 magnetization 0.0000016 + augmentation part 6.0270602 magnetization 1.2086022 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54540.47632517 + -Hartree energ DENC = -11336.36490415 + -exchange EXHF = 2060.91948676 + -V(xc)+E(xc) XCENC = 1535.11997663 + PAW double counting = 64604.29204431 -64115.58195804 + entropy T*S EENTRO = -0.08515184 + eigenvalues EBANDS = -4685.90285861 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1183.96673212 eV + + energy without entropy = -1183.88158028 energy(sigma->0) = -1183.92415620 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 32) --------------------------------------- + + + POTLOK: cpu time 0.2952: real time 0.2955 + SETDIJ: cpu time 3.8324: real time 3.8344 + EDDAV: cpu time 27.1128: real time 27.1324 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0791: real time 0.0791 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.3218: real time 31.3438 + + eigenvalue-minimisations : 2544 + total energy-change (2. order) : 0.1506374E+03 (-0.2416448E+03) + number of electron 761.9999979 magnetization 0.0000003 + augmentation part -12.0731024 magnetization 0.2804476 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54540.47632517 + -Hartree energ DENC = -11310.46158241 + -exchange EXHF = 2004.09779962 + -V(xc)+E(xc) XCENC = 1525.24489695 + PAW double counting = 64019.52972832 -63529.24778030 + entropy T*S EENTRO = -0.01550926 + eigenvalues EBANDS = -4496.11355200 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1033.32936625 eV + + energy without entropy = -1033.31385699 energy(sigma->0) = -1033.32161162 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 33) --------------------------------------- + + + POTLOK: cpu time 0.2770: real time 0.2930 + SETDIJ: cpu time 3.8262: real time 3.8278 + EDDAV: cpu time 27.3880: real time 27.4065 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0796: real time 0.0796 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.5729: real time 31.6090 + + eigenvalue-minimisations : 3016 + total energy-change (2. order) : 0.4412035E+02 (-0.6492589E+02) + number of electron 761.9999973 magnetization 0.0000002 + augmentation part -13.0007465 magnetization 0.4614677 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54540.47632517 + -Hartree energ DENC = -11254.57468588 + -exchange EXHF = 2071.08680510 + -V(xc)+E(xc) XCENC = 1529.82364125 + PAW double counting = 64083.68395709 -63544.01443721 + entropy T*S EENTRO = -0.02076825 + eigenvalues EBANDS = -4628.83015763 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -989.20901271 eV + + energy without entropy = -989.18824445 energy(sigma->0) = -989.19862858 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + 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The forces and other quantities evaluated | +| might not be reliable so examine the results carefully. 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1.627756 -1.615925 + 3.97426 9.37653 6.82294 1.276571 1.360564 -1.286825 + 1.13866 4.11596 9.24409 0.974420 0.272966 1.019382 + 4.24670 6.70732 9.68887 -1.895360 0.652919 -1.992668 + 6.57895 9.90496 9.37351 2.316011 -3.433674 -1.225892 + 1.54979 9.57802 9.41413 -0.720274 -1.014660 0.647790 + ----------------------------------------------------------------------------------- + total drift: -4.449486 7.492532 -3.661462 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -1087.77614999 eV + + energy without entropy= -1087.73644096 energy(sigma->0) = -1087.75629548 + + d Force = 0.6298517E+01[ 0.506E+01, 0.754E+01] d Energy = 0.9192432E+02-0.856E+02 + d Force = 0.2843002E+02[ 0.715E+01, 0.497E+02] d Ewald = 0.2816146E+02 0.269E+00 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 4.1063: real time 4.1091 + + +-------------------------------------------------------------------------------------------------------- + + + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0323: real time 0.0910 + FEWALD: cpu time 0.0066: real time 0.0068 + + real space projection operators: + total allocation : 64563.62 KBytes + max/ min on nodes : 4809.50 3634.81 + + ORTHCH: cpu time 0.2258: real time 0.2268 + LOOP+: cpu time 1313.9744: real time 1315.3445 + + +--------------------------------------- Ionic step 5 ------------------------------------------- + + + + +--------------------------------------- Iteration 5( 1) --------------------------------------- + + + POTLOK: cpu time 0.2724: real time 0.2729 + SETDIJ: cpu time 3.8305: real time 3.8325 + EDDAV: cpu time 27.6041: real time 27.6246 + DOS: cpu time 0.0078: real time 0.0082 + CHARGE: cpu time 0.1111: real time 0.1114 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 31.8270: real time 31.8506 + + eigenvalue-minimisations : 3200 + total energy-change (2. order) : 0.1858910E+03 (-0.3364758E+03) + number of electron 761.9999940 magnetization -0.0000086 + augmentation part -10.1874638 magnetization 0.0566356 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54481.69923228 + -Hartree energ DENC = -11314.31969153 + -exchange EXHF = 2053.33650349 + -V(xc)+E(xc) XCENC = 1526.05125620 + PAW double counting = 64105.04581905 -63583.72242913 + entropy T*S EENTRO = -0.09631982 + eigenvalues EBANDS = -4594.75830159 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -996.04943761 eV + + energy without entropy = -995.95311779 energy(sigma->0) = -996.00127770 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 2) --------------------------------------- + + + POTLOK: cpu time 0.2880: real time 0.3036 + SETDIJ: cpu time 3.7281: real time 3.7298 + EDDAV: cpu time 28.0236: real time 28.0415 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0792: real time 0.0792 + MIXING: cpu time 0.0009: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.1212: real time 32.1564 + + eigenvalue-minimisations : 3280 + total energy-change (2. order) :-0.1595833E+02 (-0.9608500E+02) + number of electron 761.9999963 magnetization 0.0000053 + augmentation part -2.9230684 magnetization 0.0691931 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54481.69923228 + -Hartree energ DENC = -11351.44086378 + -exchange EXHF = 2081.14742293 + -V(xc)+E(xc) XCENC = 1534.06233349 + PAW double counting = 64360.51655586 -63808.38588528 + entropy T*S EENTRO = -0.00082257 + eigenvalues EBANDS = -4640.32023429 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1012.00776793 eV + + energy without entropy = -1012.00694536 energy(sigma->0) = -1012.00735664 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 3) --------------------------------------- + + + POTLOK: cpu time 0.2786: real time 0.2962 + SETDIJ: cpu time 3.7633: real time 3.7650 + EDDAV: cpu time 26.3354: real time 26.3521 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0801: real time 0.0801 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.4599: real time 30.4959 + + eigenvalue-minimisations : 2344 + total energy-change (2. order) :-0.2033167E+03 (-0.9144607E+03) + number of electron 761.9999974 magnetization -0.0000036 + augmentation part 8.1207284 magnetization -0.4924851 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54481.69923228 + -Hartree energ DENC = -11401.57926099 + -exchange EXHF = 2060.87678452 + -V(xc)+E(xc) XCENC = 1535.02664108 + PAW double counting = 65143.13033774 -64657.96807252 + entropy T*S EENTRO = -0.06591667 + eigenvalues EBANDS = -4707.15869738 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1215.32445850 eV + + energy without entropy = -1215.25854183 energy(sigma->0) = -1215.29150017 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 4) --------------------------------------- + + + POTLOK: cpu time 0.2802: real time 0.2956 + SETDIJ: cpu time 3.8415: real time 3.8430 + EDDAV: cpu time 26.9777: real time 26.9970 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0798: real time 0.0798 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.1816: real time 31.2179 + + eigenvalue-minimisations : 2472 + total energy-change (2. order) : 0.1516247E+03 (-0.4926952E+03) + number of electron 761.9999978 magnetization 0.0000018 + augmentation part -1.7384256 magnetization -0.0337031 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54481.69923228 + -Hartree energ DENC = -11448.28607081 + -exchange EXHF = 2012.27130507 + -V(xc)+E(xc) XCENC = 1526.17206597 + PAW double counting = 64837.02252334 -64369.76015887 + entropy T*S EENTRO = -0.05651025 + eigenvalues EBANDS = -4433.47666632 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1063.69978615 eV + + energy without entropy = -1063.64327590 energy(sigma->0) = -1063.67153102 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 5) --------------------------------------- + + + POTLOK: cpu time 0.2783: real time 0.2951 + SETDIJ: cpu time 3.8276: real time 3.8294 + EDDAV: cpu time 27.3789: real time 27.3972 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0788: real time 0.0788 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.5659: real time 31.6029 + + eigenvalue-minimisations : 2792 + total energy-change (2. order) : 0.6314256E+02 (-0.2404134E+03) + number of electron 761.9999980 magnetization -0.0000015 + augmentation part -8.7877931 magnetization 0.3815355 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54481.69923228 + -Hartree energ DENC = -11386.26662602 + -exchange EXHF = 2041.83214166 + -V(xc)+E(xc) XCENC = 1526.30711225 + PAW double counting = 65002.00193959 -64502.18676622 + entropy T*S EENTRO = -0.00770784 + eigenvalues EBANDS = -4494.65104637 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1000.55722724 eV + + energy without entropy = -1000.54951940 energy(sigma->0) = -1000.55337332 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 6) --------------------------------------- + + + POTLOK: cpu time 0.2958: real time 0.2964 + SETDIJ: cpu time 3.8643: real time 3.8656 + EDDAV: cpu time 26.8938: real time 26.9119 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0812: real time 0.0812 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.1375: real time 31.1576 + + eigenvalue-minimisations : 2792 + total energy-change (2. order) : 0.9981520E+01 (-0.1250397E+03) + number of electron 761.9999984 magnetization 0.0000005 + augmentation part -10.1105722 magnetization -0.9547235 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54481.69923228 + -Hartree energ DENC = -11374.59750605 + -exchange EXHF = 2077.52121446 + -V(xc)+E(xc) XCENC = 1534.00148359 + PAW double counting = 64915.92203710 -64390.52177801 + entropy T*S EENTRO = -0.06766763 + eigenvalues EBANDS = -4565.24721643 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -990.57570724 eV + + energy without entropy = -990.50803961 energy(sigma->0) = -990.54187343 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 7) --------------------------------------- + + + POTLOK: cpu time 0.2824: real time 0.2956 + SETDIJ: cpu time 3.7982: real time 3.7999 + EDDAV: cpu time 27.9731: real time 27.9914 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0781: real time 0.0781 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 32.1341: real time 32.1672 + + eigenvalue-minimisations : 3064 + total energy-change (2. order) : 0.1016424E+02 (-0.6748436E+02) + number of electron 761.9999986 magnetization -0.0000008 + augmentation part -9.5838939 magnetization -1.0787676 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54481.69923228 + -Hartree energ DENC = -11374.52896027 + -exchange EXHF = 2072.84456788 + -V(xc)+E(xc) XCENC = 1537.24376471 + PAW double counting = 64468.95445121 -63918.02253362 + entropy T*S EENTRO = -0.00262888 + eigenvalues EBANDS = -4579.31385880 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -980.41147204 eV + + energy without entropy = -980.40884317 energy(sigma->0) = -980.41015761 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 8) --------------------------------------- + + + POTLOK: cpu time 0.2805: real time 0.2961 + SETDIJ: cpu time 3.7613: real time 3.7633 + EDDAV: cpu time 26.7687: real time 26.7873 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0791: real time 0.0806 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.8921: real time 30.9297 + + eigenvalue-minimisations : 2632 + total energy-change (2. order) : 0.7438932E+01 (-0.5370599E+02) + number of electron 761.9999988 magnetization -0.0000001 + augmentation part -9.8594672 magnetization -1.2827173 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54481.69923228 + -Hartree energ DENC = -11315.92548294 + -exchange EXHF = 2050.90380659 + -V(xc)+E(xc) XCENC = 1533.42464602 + PAW double counting = 64274.34331958 -63717.53747363 + entropy T*S EENTRO = -0.04065887 + eigenvalues EBANDS = -4610.55442292 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -972.97254045 eV + + energy without entropy = -972.93188158 energy(sigma->0) = -972.95221101 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 9) --------------------------------------- + + + POTLOK: cpu time 0.2770: real time 0.2927 + SETDIJ: cpu time 3.7272: real time 3.7290 + EDDAV: cpu time 26.8268: real time 26.8437 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0814: real time 0.0814 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.9147: real time 30.9492 + + eigenvalue-minimisations : 2672 + total energy-change (2. order) :-0.1107024E+01 (-0.2937829E+02) + number of electron 761.9999987 magnetization -0.0000002 + augmentation part -11.8210838 magnetization -0.4005203 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54481.69923228 + -Hartree energ DENC = -11273.97284806 + -exchange EXHF = 2051.46601604 + -V(xc)+E(xc) XCENC = 1531.49282865 + PAW double counting = 64225.85309808 -63665.68003761 + entropy T*S EENTRO = -0.05194071 + eigenvalues EBANDS = -4655.60040664 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -974.07956453 eV + + energy without entropy = -974.02762382 energy(sigma->0) = -974.05359417 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 10) --------------------------------------- + + + POTLOK: cpu time 0.2875: real time 0.2972 + SETDIJ: cpu time 3.7268: real time 3.7280 + EDDAV: cpu time 27.9859: real time 28.0054 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0953: real time 0.0953 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 32.0981: real time 32.1285 + + eigenvalue-minimisations : 3176 + total energy-change (2. order) :-0.4208312E+00 (-0.1847654E+02) + number of electron 761.9999986 magnetization -0.0000000 + augmentation part -13.1155592 magnetization -0.1583951 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54481.69923228 + -Hartree energ DENC = -11277.48069907 + -exchange EXHF = 2063.97884962 + -V(xc)+E(xc) XCENC = 1532.18167177 + PAW double counting = 64099.48185334 -63527.24309365 + entropy T*S EENTRO = -0.00361890 + eigenvalues EBANDS = -4677.82908453 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -974.50039570 eV + + energy without entropy = -974.49677680 energy(sigma->0) = -974.49858625 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 11) --------------------------------------- + + + POTLOK: cpu time 0.3000: real time 0.3001 + SETDIJ: cpu time 3.7227: real time 3.7246 + EDDAV: cpu time 27.7020: real time 27.7207 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0795: real time 0.0795 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.8067: real time 31.8273 + + eigenvalue-minimisations : 3344 + total energy-change (2. order) :-0.8476967E+00 (-0.8278246E+01) + number of electron 761.9999988 magnetization -0.0000002 + augmentation part -9.4952344 magnetization -0.5217139 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54481.69923228 + -Hartree energ DENC = -11304.04846734 + -exchange EXHF = 2073.37061453 + -V(xc)+E(xc) XCENC = 1534.64096900 + PAW double counting = 63922.66743798 -63340.57249079 + entropy T*S EENTRO = -0.06358007 + eigenvalues EBANDS = -4673.75630146 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -975.34809243 eV + + energy without entropy = -975.28451236 energy(sigma->0) = -975.31630240 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 12) --------------------------------------- + + + POTLOK: cpu time 0.2782: real time 0.2956 + SETDIJ: cpu time 3.9508: real time 3.9526 + EDDAV: cpu time 27.3367: real time 27.3562 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0788: real time 0.0788 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.6467: real time 31.6854 + + eigenvalue-minimisations : 2904 + total energy-change (2. order) :-0.3875014E+02 (-0.2073740E+03) + number of electron 761.9999988 magnetization 0.0000002 + augmentation part -7.2612113 magnetization 0.0769923 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54481.69923228 + -Hartree energ DENC = -11295.02457234 + -exchange EXHF = 2057.89724532 + -V(xc)+E(xc) XCENC = 1533.01802400 + PAW double counting = 63910.47378629 -63346.55127885 + entropy T*S EENTRO = -0.01738438 + eigenvalues EBANDS = -4686.30777992 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.09823417 eV + + energy without entropy = -1014.08084979 energy(sigma->0) = -1014.08954198 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 13) --------------------------------------- + + + POTLOK: cpu time 0.2958: real time 0.2959 + SETDIJ: cpu time 3.8340: real time 3.8362 + EDDAV: cpu time 26.8225: real time 26.8415 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0799: real time 0.0799 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.0347: real time 31.0560 + + eigenvalue-minimisations : 2712 + total energy-change (2. order) :-0.3392500E+02 (-0.2663530E+03) + number of electron 761.9999987 magnetization -0.0000001 + augmentation part -6.5228694 magnetization 0.0275765 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54481.69923228 + -Hartree energ DENC = -11327.26439072 + -exchange EXHF = 2052.28924454 + -V(xc)+E(xc) XCENC = 1530.64353143 + PAW double counting = 63989.13897523 -63437.28071682 + entropy T*S EENTRO = -0.04410461 + eigenvalues EBANDS = -4667.91950104 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1048.02323627 eV + + energy without entropy = -1047.97913166 energy(sigma->0) = -1048.00118397 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 14) --------------------------------------- + + + POTLOK: cpu time 0.2843: real time 0.2974 + SETDIJ: cpu time 3.8156: real time 3.8175 + EDDAV: cpu time 27.1365: real time 27.1558 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0788: real time 0.0793 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.3175: real time 31.3524 + + eigenvalue-minimisations : 2608 + total energy-change (2. order) : 0.6114481E+02 (-0.8545194E+02) + number of electron 761.9999986 magnetization 0.0000000 + augmentation part -13.2473380 magnetization -0.1240550 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54481.69923228 + -Hartree energ DENC = -11334.66840486 + -exchange EXHF = 2055.02445711 + -V(xc)+E(xc) XCENC = 1530.84100980 + PAW double counting = 63953.46156508 -63394.41100116 + entropy T*S EENTRO = -0.02006652 + eigenvalues EBANDS = -4609.51971613 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -986.87843096 eV + + energy without entropy = -986.85836444 energy(sigma->0) = -986.86839770 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 15) --------------------------------------- + + + POTLOK: cpu time 0.2820: real time 0.2959 + SETDIJ: cpu time 3.7185: real time 3.7205 + EDDAV: cpu time 27.5062: real time 27.5262 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0782: real time 0.0782 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.5871: real time 31.6229 + + eigenvalue-minimisations : 3168 + total energy-change (2. order) :-0.1632476E+02 (-0.4444056E+02) + number of electron 761.9999990 magnetization 0.0000000 + augmentation part -4.9945201 magnetization -0.0484469 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54481.69923228 + -Hartree energ DENC = -11349.72091699 + -exchange EXHF = 2077.09465132 + -V(xc)+E(xc) XCENC = 1534.77178849 + PAW double counting = 63996.28017351 -63419.19854186 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4654.84406718 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1003.20318698 eV + + energy without entropy = -1003.20318698 energy(sigma->0) = -1003.20318698 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 16) --------------------------------------- + + + POTLOK: cpu time 0.2787: real time 0.2961 + SETDIJ: cpu time 3.7731: real time 3.7750 + EDDAV: cpu time 26.5743: real time 26.5923 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0793: real time 0.0793 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.7077: real time 30.7451 + + eigenvalue-minimisations : 2528 + total energy-change (2. order) :-0.1949424E+03 (-0.8790908E+03) + number of electron 761.9999989 magnetization 0.0000001 + augmentation part 2.7589278 magnetization 0.1432062 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54481.69923228 + -Hartree energ DENC = -11369.06312224 + -exchange EXHF = 2051.65242630 + -V(xc)+E(xc) XCENC = 1532.63532318 + PAW double counting = 64556.55928609 -64042.94092655 + entropy T*S EENTRO = -0.06438976 + eigenvalues EBANDS = -4739.33787993 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1198.14555719 eV + + energy without entropy = -1198.08116743 energy(sigma->0) = -1198.11336231 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 17) --------------------------------------- + + + POTLOK: cpu time 0.2829: real time 0.2955 + SETDIJ: cpu time 3.8542: real time 3.8561 + EDDAV: cpu time 27.2401: real time 27.2586 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0791: real time 0.0791 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.4587: real time 31.4919 + + eigenvalue-minimisations : 2696 + total energy-change (2. order) : 0.1457015E+03 (-0.3420504E+03) + number of electron 761.9999986 magnetization 0.0000001 + augmentation part -5.0435357 magnetization -0.0005214 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54481.69923228 + -Hartree energ DENC = -11368.13707670 + -exchange EXHF = 2021.69794122 + -V(xc)+E(xc) XCENC = 1524.68627811 + PAW double counting = 64207.20792393 -63699.64795077 + entropy T*S EENTRO = -0.05407624 + eigenvalues EBANDS = -4550.61086208 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1052.44409680 eV + + energy without entropy = -1052.39002057 energy(sigma->0) = -1052.41705868 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 18) --------------------------------------- + + + POTLOK: cpu time 0.2953: real time 0.2959 + SETDIJ: cpu time 3.8178: real time 3.8192 + EDDAV: cpu time 27.5843: real time 27.6019 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0793: real time 0.0794 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.7790: real time 31.7985 + + eigenvalue-minimisations : 2960 + total energy-change (2. order) : 0.5283433E+02 (-0.1470193E+03) + number of electron 761.9999985 magnetization 0.0000000 + augmentation part -12.4355323 magnetization -0.2266618 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54481.69923228 + -Hartree energ DENC = -11360.49414083 + -exchange EXHF = 2057.63670585 + -V(xc)+E(xc) XCENC = 1528.20502162 + PAW double counting = 64331.59560319 -63799.96362219 + entropy T*S EENTRO = -0.01778612 + eigenvalues EBANDS = -4568.98527271 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -999.60976547 eV + + energy without entropy = -999.59197935 energy(sigma->0) = -999.60087241 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 19) --------------------------------------- + + + POTLOK: cpu time 0.2789: real time 0.2949 + SETDIJ: cpu time 3.7201: real time 3.7221 + EDDAV: cpu time 27.6594: real time 27.6786 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0791: real time 0.0791 + MIXING: cpu time 0.0009: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.7398: real time 31.7771 + + eigenvalue-minimisations : 3120 + total energy-change (2. order) :-0.1622505E+02 (-0.6004813E+02) + number of electron 761.9999988 magnetization 0.0000001 + augmentation part -4.5094137 magnetization 0.0045115 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54481.69923228 + -Hartree energ DENC = -11397.06358439 + -exchange EXHF = 2087.24877707 + -V(xc)+E(xc) XCENC = 1536.35894266 + PAW double counting = 64217.46772865 -63655.33146314 + entropy T*S EENTRO = -0.00016226 + eigenvalues EBANDS = -4616.92878105 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1015.83481675 eV + + energy without entropy = -1015.83465448 energy(sigma->0) = -1015.83473562 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 20) --------------------------------------- + + + POTLOK: cpu time 0.2816: real time 0.2946 + SETDIJ: cpu time 3.7733: real time 3.7752 + EDDAV: cpu time 26.5735: real time 26.5916 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0801: real time 0.0801 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 30.7108: real time 30.7437 + + eigenvalue-minimisations : 2432 + total energy-change (2. order) :-0.1822950E+03 (-0.9007126E+03) + number of electron 761.9999989 magnetization 0.0000002 + augmentation part 4.7502457 magnetization 0.0737815 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54481.69923228 + -Hartree energ DENC = -11386.33777593 + -exchange EXHF = 2052.89797569 + -V(xc)+E(xc) XCENC = 1534.09230594 + PAW double counting = 64795.90240097 -64299.08979346 + entropy T*S EENTRO = -0.05999848 + eigenvalues EBANDS = -4707.94865980 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1198.12981936 eV + + energy without entropy = -1198.06982088 energy(sigma->0) = -1198.09982012 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 21) --------------------------------------- + + + POTLOK: cpu time 0.2788: real time 0.2959 + SETDIJ: cpu time 3.8404: real time 3.8423 + EDDAV: cpu time 27.1398: real time 27.1591 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0805: real time 0.0805 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.3419: real time 31.3801 + + eigenvalue-minimisations : 2568 + total energy-change (2. order) : 0.1240971E+03 (-0.4642602E+03) + number of electron 761.9999988 magnetization 0.0000000 + augmentation part -3.6069438 magnetization -0.0238958 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54481.69923228 + -Hartree energ DENC = -11394.19689123 + -exchange EXHF = 2016.92311456 + -V(xc)+E(xc) XCENC = 1525.27444083 + PAW double counting = 64411.50962650 -63924.31754636 + entropy T*S EENTRO = -0.04387743 + eigenvalues EBANDS = -4521.59531894 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1074.03272635 eV + + energy without entropy = -1073.98884892 energy(sigma->0) = -1074.01078764 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 22) --------------------------------------- + + + POTLOK: cpu time 0.2778: real time 0.2956 + SETDIJ: cpu time 3.8210: real time 3.8228 + EDDAV: cpu time 27.5177: real time 27.5358 + DOS: cpu time 0.0017: real time 0.0016 + CHARGE: cpu time 0.0788: real time 0.0788 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.6978: real time 31.7357 + + eigenvalue-minimisations : 2968 + total energy-change (2. order) : 0.5756495E+02 (-0.2451320E+03) + number of electron 761.9999988 magnetization 0.0000002 + augmentation part -8.8828227 magnetization 0.2600110 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54481.69923228 + -Hartree energ DENC = -11362.36205122 + -exchange EXHF = 2049.64603466 + -V(xc)+E(xc) XCENC = 1529.07647701 + PAW double counting = 64446.92460815 -63928.53181924 + entropy T*S EENTRO = -0.04601990 + eigenvalues EBANDS = -4563.58873203 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1016.46777685 eV + + energy without entropy = -1016.42175695 energy(sigma->0) = -1016.44476690 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 23) --------------------------------------- + + + POTLOK: cpu time 0.2949: real time 0.2949 + SETDIJ: cpu time 3.7228: real time 3.7245 + EDDAV: cpu time 27.6968: real time 27.7160 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0790: real time 0.0790 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.7958: real time 31.8169 + + eigenvalue-minimisations : 2992 + total energy-change (2. order) : 0.1627427E+02 (-0.6376516E+02) + number of electron 761.9999989 magnetization -0.0000001 + augmentation part -4.7253001 magnetization -0.3876206 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54481.69923228 + -Hartree energ DENC = -11385.42958585 + -exchange EXHF = 2077.13752718 + -V(xc)+E(xc) XCENC = 1535.49911279 + PAW double counting = 64264.08142202 -63717.31347618 + entropy T*S EENTRO = -0.02697432 + eigenvalues EBANDS = -4586.55525697 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1000.19350562 eV + + energy without entropy = -1000.16653130 energy(sigma->0) = -1000.18001846 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 24) --------------------------------------- + + + POTLOK: cpu time 0.2873: real time 0.2932 + SETDIJ: cpu time 3.7867: real time 3.7888 + EDDAV: cpu time 26.5881: real time 26.6067 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0795: real time 0.0795 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.7441: real time 30.7707 + + eigenvalue-minimisations : 2528 + total energy-change (2. order) :-0.1896994E+03 (-0.8065203E+03) + number of electron 761.9999989 magnetization 0.0000001 + augmentation part 6.9238252 magnetization -0.0212399 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54481.69923228 + -Hartree energ DENC = -11410.68289556 + -exchange EXHF = 2066.86883071 + -V(xc)+E(xc) XCENC = 1536.64466176 + PAW double counting = 64786.53275732 -64292.99143580 + entropy T*S EENTRO = -0.03808051 + eigenvalues EBANDS = -4688.64046195 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1189.89289832 eV + + energy without entropy = -1189.85481781 energy(sigma->0) = -1189.87385807 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 25) --------------------------------------- + + + POTLOK: cpu time 0.2958: real time 0.2966 + SETDIJ: cpu time 3.8335: real time 3.8356 + EDDAV: cpu time 26.8521: real time 26.8718 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0791: real time 0.0796 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.0628: real time 31.0860 + + eigenvalue-minimisations : 2560 + total energy-change (2. order) : 0.4785520E+02 (-0.6280971E+03) + number of electron 761.9999989 magnetization -0.0000002 + augmentation part -1.0909556 magnetization -0.6159375 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54481.69923228 + -Hartree energ DENC = -11458.20461034 + -exchange EXHF = 2018.03102926 + -V(xc)+E(xc) XCENC = 1528.70337961 + PAW double counting = 64759.63908752 -64294.65323732 + entropy T*S EENTRO = -0.05079494 + eigenvalues EBANDS = -4507.91627936 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1142.03769984 eV + + energy without entropy = -1141.98690491 energy(sigma->0) = -1142.01230237 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 26) --------------------------------------- + + + POTLOK: cpu time 0.2806: real time 0.2962 + SETDIJ: cpu time 3.8221: real time 3.8241 + EDDAV: cpu time 26.9857: real time 27.0048 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0787: real time 0.0787 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.1693: real time 31.2061 + + eigenvalue-minimisations : 2640 + total energy-change (2. order) : 0.1365963E+03 (-0.1373567E+03) + number of electron 761.9999988 magnetization -0.0000000 + augmentation part -12.9434104 magnetization -0.8770027 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54481.69923228 + -Hartree energ DENC = -11370.33802959 + -exchange EXHF = 2032.19782097 + -V(xc)+E(xc) XCENC = 1525.99855245 + PAW double counting = 64644.01376727 -64141.92961751 + entropy T*S EENTRO = -0.01503196 + eigenvalues EBANDS = -4507.78259074 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1005.44140338 eV + + energy without entropy = -1005.42637142 energy(sigma->0) = -1005.43388740 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 27) --------------------------------------- + + + POTLOK: cpu time 0.2803: real time 0.2963 + SETDIJ: cpu time 3.7220: real time 3.7241 + EDDAV: cpu time 27.2611: real time 27.2800 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0783: real time 0.0783 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.3439: real time 31.3808 + + eigenvalue-minimisations : 2872 + total energy-change (2. order) :-0.1402136E+00 (-0.5342613E+02) + number of electron 761.9999990 magnetization 0.0000001 + augmentation part -4.7927787 magnetization -0.0930491 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54481.69923228 + -Hartree energ DENC = -11364.44302304 + -exchange EXHF = 2084.59252630 + -V(xc)+E(xc) XCENC = 1534.03731190 + PAW double counting = 64642.08407678 -64094.79749096 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4619.46874372 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1005.58161702 eV + + energy without entropy = -1005.58161702 energy(sigma->0) = -1005.58161702 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 28) --------------------------------------- + + + POTLOK: cpu time 0.2796: real time 0.2978 + SETDIJ: cpu time 3.7748: real time 3.7768 + EDDAV: cpu time 26.7017: real time 26.7221 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0811: real time 0.0811 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.8396: real time 30.8802 + + eigenvalue-minimisations : 2592 + total energy-change (2. order) :-0.2206839E+03 (-0.8922357E+03) + number of electron 761.9999991 magnetization 0.0000003 + augmentation part 8.9236648 magnetization -0.4465452 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54481.69923228 + -Hartree energ DENC = -11422.47136436 + -exchange EXHF = 2073.18462196 + -V(xc)+E(xc) XCENC = 1537.09125000 + PAW double counting = 65090.00576318 -64601.62406376 + entropy T*S EENTRO = -0.04748293 + eigenvalues EBANDS = -4714.81797969 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1226.26552989 eV + + energy without entropy = -1226.21804696 energy(sigma->0) = -1226.24178842 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 29) --------------------------------------- + + + POTLOK: cpu time 0.2957: real time 0.2958 + SETDIJ: cpu time 3.8419: real time 3.8440 + EDDAV: cpu time 26.9079: real time 26.9267 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0802: real time 0.0802 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.1282: real time 31.1492 + + eigenvalue-minimisations : 2408 + total energy-change (2. order) : 0.1128217E+03 (-0.6266683E+03) + number of electron 761.9999990 magnetization -0.0000005 + augmentation part 0.5909745 magnetization 0.3539506 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54481.69923228 + -Hartree energ DENC = -11474.51389958 + -exchange EXHF = 2012.69627860 + -V(xc)+E(xc) XCENC = 1528.03006777 + PAW double counting = 64828.67697933 -64371.38154444 + entropy T*S EENTRO = -0.06275601 + eigenvalues EBANDS = -4449.30272978 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1113.44387841 eV + + energy without entropy = -1113.38112239 energy(sigma->0) = -1113.41250040 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 30) --------------------------------------- + + + POTLOK: cpu time 0.2953: real time 0.2957 + SETDIJ: cpu time 3.8214: real time 3.8233 + EDDAV: cpu time 27.4560: real time 27.4742 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0794: real time 0.0794 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.6543: real time 31.6748 + + eigenvalue-minimisations : 2816 + total energy-change (2. order) : 0.9108025E+02 (-0.2574022E+03) + number of electron 761.9999988 magnetization 0.0000000 + augmentation part -9.1792337 magnetization -0.0255056 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54481.69923228 + -Hartree energ DENC = -11403.12372818 + -exchange EXHF = 2032.23711543 + -V(xc)+E(xc) XCENC = 1525.97834170 + PAW double counting = 64630.60853112 -64136.47619663 + entropy T*S EENTRO = -0.01831393 + eigenvalues EBANDS = -4483.98310590 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1022.36363068 eV + + energy without entropy = -1022.34531675 energy(sigma->0) = -1022.35447371 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 31) --------------------------------------- + + + POTLOK: cpu time 0.2814: real time 0.2973 + SETDIJ: cpu time 3.8519: real time 3.8539 + EDDAV: cpu time 26.9459: real time 26.9647 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0787: real time 0.0787 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.1601: real time 31.1968 + + eigenvalue-minimisations : 2648 + total energy-change (2. order) : 0.4693804E+02 (-0.6782365E+02) + number of electron 761.9999987 magnetization -0.0000002 + augmentation part -11.8287524 magnetization -0.0143400 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54481.69923228 + -Hartree energ DENC = -11372.60720239 + -exchange EXHF = 2078.26523198 + -V(xc)+E(xc) XCENC = 1533.88587923 + PAW double counting = 64585.90920335 -64054.88666717 + entropy T*S EENTRO = -0.01267147 + eigenvalues EBANDS = -4558.39308932 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -975.42559007 eV + + energy without entropy = -975.41291860 energy(sigma->0) = -975.41925434 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 32) --------------------------------------- + + + POTLOK: cpu time 0.2969: real time 0.2970 + SETDIJ: cpu time 3.7174: real time 3.7193 + EDDAV: cpu time 27.7221: real time 27.7409 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0785: real time 0.0785 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.8174: real time 31.8381 + + eigenvalue-minimisations : 3136 + total energy-change (2. order) : 0.2957146E+01 (-0.3901518E+02) + number of electron 761.9999987 magnetization -0.0000003 + augmentation part -9.5796224 magnetization 0.1062060 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54481.69923228 + -Hartree energ DENC = -11371.00590258 + -exchange EXHF = 2080.20439168 + -V(xc)+E(xc) XCENC = 1537.65781063 + PAW double counting = 64309.66159031 -63751.80739132 + entropy T*S EENTRO = -0.03740440 + eigenvalues EBANDS = -4589.55526438 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -972.46844434 eV + + energy without entropy = -972.43103995 energy(sigma->0) = -972.44974215 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 33) --------------------------------------- + + + POTLOK: cpu time 0.2783: real time 0.2957 + SETDIJ: cpu time 3.7969: real time 3.7987 + EDDAV: cpu time 27.0695: real time 27.0887 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0784: real time 0.0784 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.2256: real time 31.2640 + + eigenvalue-minimisations : 2800 + total energy-change (2. order) :-0.9486261E+01 (-0.7125436E+02) + number of electron 761.9999989 magnetization -0.0000003 + augmentation part -5.8398122 magnetization 0.0486155 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54481.69923228 + -Hartree energ DENC = -11300.32410492 + -exchange EXHF = 2046.65366707 + -V(xc)+E(xc) XCENC = 1532.02445368 + PAW double counting = 64114.38077905 -63556.82390383 + entropy T*S EENTRO = -0.00595243 + eigenvalues EBANDS = -4630.27336997 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -981.95470562 eV + + energy without entropy = -981.94875319 energy(sigma->0) = -981.95172940 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 34) --------------------------------------- + + + POTLOK: cpu time 0.2797: real time 0.2951 + SETDIJ: cpu time 3.8527: real time 3.8547 + EDDAV: cpu time 26.5857: real time 26.6053 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0963: real time 0.0963 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 30.8172: real time 30.8542 + + eigenvalue-minimisations : 2512 + total energy-change (2. order) :-0.8832759E+02 (-0.4477024E+03) + number of electron 761.9999989 magnetization 0.0000004 + augmentation part -0.6259341 magnetization -0.8460386 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54481.69923228 + -Hartree energ DENC = -11271.39999649 + -exchange EXHF = 2044.92377519 + -V(xc)+E(xc) XCENC = 1529.34045557 + PAW double counting = 64364.11404146 -63839.56107682 + entropy T*S EENTRO = -0.10442519 + eigenvalues EBANDS = -4710.00879390 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1070.28229445 eV + + energy without entropy = -1070.17786926 energy(sigma->0) = -1070.23008186 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 35) --------------------------------------- + + + POTLOK: cpu time 0.2962: real time 0.2963 + SETDIJ: cpu time 3.8238: real time 3.8258 + EDDAV: cpu time 27.6917: real time 27.7116 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0792: real time 0.0792 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.8931: real time 31.9150 + + eigenvalue-minimisations : 2848 + total energy-change (2. order) : 0.6615134E+01 (-0.3490527E+03) + number of electron 761.9999987 magnetization -0.0000003 + augmentation part -6.2391908 magnetization -0.0439467 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54481.69923228 + -Hartree energ DENC = -11335.82654661 + -exchange EXHF = 2037.82966935 + -V(xc)+E(xc) XCENC = 1529.56466982 + PAW double counting = 64338.36679698 -63815.38287203 + entropy T*S EENTRO = -0.01747218 + eigenvalues EBANDS = -4630.61513149 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1063.66716043 eV + + energy without entropy = -1063.64968825 energy(sigma->0) = -1063.65842434 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 36) --------------------------------------- + + + POTLOK: cpu time 0.2796: real time 0.2952 + SETDIJ: cpu time 3.7694: real time 3.7713 + EDDAV: cpu time 27.3050: real time 27.3227 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0793: real time 0.0793 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.4358: real time 31.4711 + + eigenvalue-minimisations : 2888 + total energy-change (2. order) : 0.8037807E+02 (-0.1046518E+03) + number of electron 761.9999986 magnetization 0.0000001 + augmentation part -12.2990304 magnetization 0.0654443 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54481.69923228 + -Hartree energ DENC = -11369.61002691 + -exchange EXHF = 2067.51551033 + -V(xc)+E(xc) XCENC = 1532.16604131 + PAW double counting = 64260.87927015 -63715.15401813 + entropy T*S EENTRO = -0.03114883 + eigenvalues EBANDS = -4571.46844561 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -983.28909196 eV + + energy without entropy = -983.25794314 energy(sigma->0) = -983.27351755 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 37) --------------------------------------- + + + POTLOK: cpu time 0.2953: real time 0.2962 + SETDIJ: cpu time 3.7217: real time 3.7230 + EDDAV: cpu time 27.1720: real time 27.1918 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.2691: real time 31.2909 + + eigenvalue-minimisations : 2936 + total energy-change (2. order) : 0.8143690E+01 (-0.2439682E+02) + number of electron 761.9999986 magnetization -0.0000003 + augmentation part -11.7149095 magnetization 0.2289908 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54481.69923228 + -Hartree energ DENC = -11376.36411748 + -exchange EXHF = 2079.41613391 + -V(xc)+E(xc) XCENC = 1536.66331159 + PAW double counting = 64092.03036274 -63525.30544985 + entropy T*S EENTRO = -0.02454416 + eigenvalues EBANDS = -4593.97482470 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -975.14540222 eV + + energy without entropy = -975.12085806 energy(sigma->0) = -975.13313014 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 38) --------------------------------------- + + + POTLOK: cpu time 0.2780: real time 0.2961 + SETDIJ: cpu time 3.7240: real time 3.7258 + EDDAV: cpu time 27.6154: real time 27.6348 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0801: real time 0.0801 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.6999: real time 31.7390 + + eigenvalue-minimisations : 3248 + total energy-change (2. order) : 0.2102288E-01 (-0.2689223E+02) + number of electron 761.9999987 magnetization -0.0000001 + augmentation part -11.4851719 magnetization -0.6004892 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = 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The forces and other quantities evaluated | +| might not be reliable so examine the results carefully. If you find | +| spurious results, we suggest increasing NELM, if you were close to | +| convergence or switching to a different ALGO or adjusting the | +| density mixing parameters otherwise. | +| | + ----------------------------------------------------------------------------- + + + optimized coefficients for linear combined projectors, energy window -35.91 12.70 + species Ce NT= 1 L= 0 0.990 -0.088 + species Ce NT= 1 L= 1 0.969 0.004 + species Ce NT= 1 L= 2 0.726 -0.775 + species Ce NT= 1 L= 3 0.963 0.969 + species O NT= 2 L= 0 0.901 -0.969 + species O NT= 2 L= 1 0.851 -0.935 + + + + total charge + +# of ion s p d f tot +-------------------------------------------------- + 1 2.046 5.845 1.121 0.910 9.922 + 2 2.237 5.776 0.568 0.247 8.828 + 3 2.040 5.841 1.003 0.816 9.700 + 4 2.038 5.838 1.046 0.833 9.756 + 5 2.059 5.840 0.995 0.784 9.678 + 6 2.039 5.845 1.046 0.813 9.743 + 7 2.031 5.817 0.859 0.762 9.469 + 8 2.040 5.833 1.068 0.872 9.814 + 9 2.125 5.659 2.157 1.766 11.708 + 10 2.064 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1.538511 -0.718539 + 3.96797 9.44031 6.85226 1.848730 -0.254502 -2.565505 + 1.15347 4.11437 9.24529 1.294818 0.480775 1.369342 + 4.22950 6.71406 9.68286 -1.898446 0.410498 -1.164313 + 6.58563 9.88647 9.35831 2.088591 -3.707368 -0.568556 + 1.59423 9.61531 9.37156 -1.860063 -2.342292 2.033558 + ----------------------------------------------------------------------------------- + total drift: -7.850149 4.263494 -4.871441 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -981.17353734 eV + + energy without entropy= -981.16936538 energy(sigma->0) = -981.17145136 + + d Force = 0.4739453E+01[-0.237E+00, 0.972E+01] d Energy =-0.1066026E+03 0.111E+03 + d Force =-0.5747431E+02[-0.129E+03, 0.137E+02] d Ewald =-0.5877709E+02 0.130E+01 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9887: real time 3.9909 + + +-------------------------------------------------------------------------------------------------------- + + + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0273: real time 0.0659 + FEWALD: cpu time 0.0047: real time 0.0047 + + real space projection operators: + total allocation : 64577.88 KBytes + max/ min on nodes : 4868.38 3653.50 + + ORTHCH: cpu time 0.2145: real time 0.2145 + LOOP+: cpu time 1321.4859: real time 1322.8293 + + +--------------------------------------- Ionic step 6 ------------------------------------------- + + + + +--------------------------------------- Iteration 6( 1) --------------------------------------- + + + POTLOK: cpu time 0.2664: real time 0.2665 + SETDIJ: cpu time 3.7055: real time 3.7074 + EDDAV: cpu time 26.7196: real time 26.7383 + DOS: cpu time 0.0017: real time 0.0016 + CHARGE: cpu time 0.0860: real time 0.0860 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.7801: real time 30.8007 + + eigenvalue-minimisations : 2504 + total energy-change (2. order) : 0.5594384E+03 (-0.1740108E+04) + number of electron 761.9999996 magnetization 0.0000002 + augmentation part 0.0401723 magnetization -0.4590872 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53849.61620772 + -Hartree energ DENC = -11753.78793289 + -exchange EXHF = 2040.62006030 + -V(xc)+E(xc) XCENC = 1531.64181260 + PAW double counting = 63837.89898906 -63263.21400735 + entropy T*S EENTRO = -0.08496647 + eigenvalues EBANDS = -4249.22797391 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -411.65726837 eV + + energy without entropy = -411.57230191 energy(sigma->0) = -411.61478514 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 2) --------------------------------------- + + + POTLOK: cpu time 0.2804: real time 0.2972 + SETDIJ: cpu time 3.8129: real time 3.8148 + EDDAV: cpu time 27.9560: real time 27.9755 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0789: real time 0.0790 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.1308: real time 32.1688 + + eigenvalue-minimisations : 3120 + total energy-change (2. order) :-0.4963972E+03 (-0.5766329E+03) + number of electron 761.9999999 magnetization 0.0000001 + augmentation part -0.6900648 magnetization 0.4509473 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53849.61620772 + -Hartree energ DENC = -11516.55710849 + -exchange EXHF = 1980.44735782 + -V(xc)+E(xc) XCENC = 1513.53389166 + PAW double counting = 66716.07776114 -66172.37433278 + entropy T*S EENTRO = -0.00095473 + eigenvalues EBANDS = -4873.67787074 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -908.05450583 eV + + energy without entropy = -908.05355111 energy(sigma->0) = -908.05402847 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 3) --------------------------------------- + + + POTLOK: cpu time 0.2795: real time 0.2966 + SETDIJ: cpu time 3.8413: real time 3.8432 + EDDAV: cpu time 26.9631: real time 26.9820 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0794: real time 0.0794 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.1658: real time 31.2036 + + eigenvalue-minimisations : 2688 + total energy-change (2. order) :-0.2204555E+03 (-0.6703091E+03) + number of electron 762.0000001 magnetization 0.0000000 + augmentation part 2.9649145 magnetization 0.1389981 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53849.61620772 + -Hartree energ DENC = -11835.00125245 + -exchange EXHF = 2064.08816200 + -V(xc)+E(xc) XCENC = 1526.03250496 + PAW double counting = 68366.36086680 -67872.00241653 + entropy T*S EENTRO = -0.06041037 + eigenvalues EBANDS = -4822.42416410 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1128.50995942 eV + + energy without entropy = -1128.44954905 energy(sigma->0) = -1128.47975423 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 4) --------------------------------------- + + + POTLOK: cpu time 0.2778: real time 0.2970 + SETDIJ: cpu time 3.8114: real time 3.8135 + EDDAV: cpu time 27.8846: real time 27.9031 + DOS: cpu time 0.0016: real time 0.0015 + CHARGE: cpu time 0.0812: real time 0.0812 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.0574: real time 32.0971 + + eigenvalue-minimisations : 3024 + total energy-change (2. order) : 0.1313836E+03 (-0.2645288E+03) + number of electron 762.0000002 magnetization 0.0000001 + augmentation part -4.6481802 magnetization -0.1277444 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53849.61620772 + -Hartree energ DENC = -11964.35127503 + -exchange EXHF = 2047.07234348 + -V(xc)+E(xc) XCENC = 1530.32347409 + PAW double counting = 67571.26950794 -67068.48492756 + entropy T*S EENTRO = -0.09454162 + eigenvalues EBANDS = -4557.35767940 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -997.12634783 eV + + energy without entropy = -997.03180621 energy(sigma->0) = -997.07907702 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 5) --------------------------------------- + + + POTLOK: cpu time 0.2794: real time 0.2963 + SETDIJ: cpu time 3.8167: real time 3.8187 + EDDAV: cpu time 27.8230: real time 27.8415 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0794: real time 0.0794 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.0008: real time 32.0383 + + eigenvalue-minimisations : 3032 + total energy-change (2. order) : 0.3974805E+01 (-0.1977561E+03) + number of electron 762.0000003 magnetization 0.0000000 + augmentation part -10.4408779 magnetization 0.0360933 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53849.61620772 + -Hartree energ DENC = -11987.22488922 + -exchange EXHF = 2064.94352721 + -V(xc)+E(xc) XCENC = 1535.41394384 + PAW double counting = 67347.12745416 -66820.49515769 + entropy T*S EENTRO = -0.03767366 + eigenvalues EBANDS = -4577.37549825 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -993.15154333 eV + + energy without entropy = -993.11386967 energy(sigma->0) = -993.13270650 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 6) --------------------------------------- + + + POTLOK: cpu time 0.2970: real time 0.2973 + SETDIJ: cpu time 3.7165: real time 3.7182 + EDDAV: cpu time 28.0633: real time 28.0816 + DOS: cpu time 0.0015: real time 0.0014 + CHARGE: cpu time 0.0792: real time 0.0792 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.1583: real time 32.1786 + + eigenvalue-minimisations : 3176 + total energy-change (2. order) : 0.6319269E+01 (-0.4163506E+02) + number of electron 762.0000004 magnetization 0.0000000 + augmentation part -11.2945128 magnetization 0.0887663 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53849.61620772 + -Hartree energ DENC = -11952.93682839 + -exchange EXHF = 2071.99344030 + -V(xc)+E(xc) XCENC = 1538.59692381 + PAW double counting = 66923.77219466 -66370.72658926 + entropy T*S EENTRO = -0.01002336 + eigenvalues EBANDS = -4642.01814270 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -986.83227468 eV + + energy without entropy = -986.82225132 energy(sigma->0) = -986.82726300 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 7) --------------------------------------- + + + POTLOK: cpu time 0.2784: real time 0.2950 + SETDIJ: cpu time 3.7177: real time 3.7191 + EDDAV: cpu time 27.6193: real time 27.6380 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0796: real time 0.0797 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 31.6977: real time 31.7344 + + eigenvalue-minimisations : 3136 + total energy-change (2. order) : 0.1230473E+02 (-0.2495229E+02) + number of electron 762.0000005 magnetization 0.0000001 + augmentation part -12.3210494 magnetization -0.0796536 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53849.61620772 + -Hartree energ DENC = -11919.85868416 + -exchange EXHF = 2068.14713649 + -V(xc)+E(xc) XCENC = 1538.19259760 + PAW double counting = 66486.54497782 -65922.15915744 + entropy T*S EENTRO = -0.06317118 + eigenvalues EBANDS = -4669.82799231 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -974.52754291 eV + + energy without entropy = -974.46437172 energy(sigma->0) = -974.49595732 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 8) --------------------------------------- + + + POTLOK: cpu time 0.2791: real time 0.2952 + SETDIJ: cpu time 3.7191: real time 3.7210 + EDDAV: cpu time 27.9661: real time 27.9851 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0796: real time 0.0796 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.0463: real time 32.0834 + + eigenvalue-minimisations : 3104 + total energy-change (2. order) :-0.7366388E+01 (-0.1868518E+02) + number of electron 762.0000004 magnetization 0.0000000 + augmentation part -12.4700204 magnetization -0.0633080 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53849.61620772 + -Hartree energ DENC = -11890.94810849 + -exchange EXHF = 2067.08071014 + -V(xc)+E(xc) XCENC = 1537.34203487 + PAW double counting = 66171.53698056 -65597.10395138 + entropy T*S EENTRO = -0.01872202 + eigenvalues EBANDS = -4714.27962481 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -981.89393087 eV + + energy without entropy = -981.87520884 energy(sigma->0) = -981.88456986 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 9) --------------------------------------- + + + POTLOK: cpu time 0.2787: real time 0.2957 + SETDIJ: cpu time 3.7248: real time 3.7265 + EDDAV: cpu time 27.3656: real time 27.3846 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0812: real time 0.0813 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.4528: real time 31.4905 + + eigenvalue-minimisations : 3000 + total energy-change (2. order) : 0.2832260E+01 (-0.1292447E+02) + number of electron 762.0000005 magnetization -0.0000000 + augmentation part -12.8734074 magnetization -0.0118253 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53849.61620772 + -Hartree energ DENC = -11873.15164256 + -exchange EXHF = 2069.34504591 + -V(xc)+E(xc) XCENC = 1537.18140438 + PAW double counting = 65835.66245263 -65255.24086094 + entropy T*S EENTRO = -0.08042556 + eigenvalues EBANDS = -4737.27439506 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -979.06167091 eV + + energy without entropy = -978.98124535 energy(sigma->0) = -979.02145813 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 10) --------------------------------------- + + + POTLOK: cpu time 0.2801: real time 0.2954 + SETDIJ: cpu time 3.7254: real time 3.7274 + EDDAV: cpu time 28.5427: real time 28.5622 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0802: real time 0.0802 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.6308: real time 32.6676 + + eigenvalue-minimisations : 3216 + total energy-change (2. order) :-0.2416978E+01 (-0.6843732E+01) + number of electron 762.0000005 magnetization 0.0000000 + augmentation part -13.7749392 magnetization -0.0615858 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53849.61620772 + -Hartree energ DENC = -11881.38001652 + -exchange EXHF = 2069.86774274 + -V(xc)+E(xc) XCENC = 1537.35085722 + PAW double counting = 65529.42176365 -64944.34317558 + entropy T*S EENTRO = -0.06024902 + eigenvalues EBANDS = -4736.83232201 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -981.47864923 eV + + energy without entropy = -981.41840021 energy(sigma->0) = -981.44852472 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 11) --------------------------------------- + + + POTLOK: cpu time 0.2956: real time 0.2963 + SETDIJ: cpu time 3.7533: real time 3.7547 + EDDAV: cpu time 28.3413: real time 28.3628 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.1041: real time 0.1041 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.4966: real time 32.5202 + + eigenvalue-minimisations : 3376 + total energy-change (2. order) : 0.2116900E+01 (-0.2991261E+01) + number of electron 762.0000005 magnetization 0.0000000 + augmentation part -13.9245846 magnetization -0.0106162 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53849.61620772 + -Hartree energ DENC = -11895.69506314 + -exchange EXHF = 2074.00983585 + -V(xc)+E(xc) XCENC = 1538.06430142 + PAW double counting = 65292.98570035 -64703.07744417 + entropy T*S EENTRO = -0.06413149 + eigenvalues EBANDS = -4730.08169803 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -979.36174895 eV + + energy without entropy = -979.29761746 energy(sigma->0) = -979.32968320 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 12) --------------------------------------- + + + POTLOK: cpu time 0.2818: real time 0.2950 + SETDIJ: cpu time 3.7304: real time 3.7322 + EDDAV: cpu time 27.7178: real time 27.7372 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0781: real time 0.0781 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.8103: real time 31.8449 + + eigenvalue-minimisations : 2912 + total energy-change (2. order) :-0.3261889E+01 (-0.1308292E+02) + number of electron 762.0000005 magnetization 0.0000000 + augmentation part -13.5254654 magnetization 0.0030742 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53849.61620772 + -Hartree energ DENC = -11905.52398635 + -exchange EXHF = 2074.15274149 + -V(xc)+E(xc) XCENC = 1538.29360872 + PAW double counting = 65155.00088470 -64562.97702704 + entropy T*S EENTRO = -0.01727154 + eigenvalues EBANDS = -4726.04933844 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -982.62363818 eV + + energy without entropy = -982.60636665 energy(sigma->0) = -982.61500242 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 13) --------------------------------------- + + + POTLOK: cpu time 0.2966: real time 0.2969 + SETDIJ: cpu time 3.7246: real time 3.7266 + EDDAV: cpu time 27.6517: real time 27.6709 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0794: real time 0.0794 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.7548: real time 31.7762 + + eigenvalue-minimisations : 3208 + total energy-change (2. order) : 0.2974602E+01 (-0.1471230E+02) + number of electron 762.0000005 magnetization 0.0000000 + augmentation part -13.4095008 magnetization -0.0119174 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53849.61620772 + -Hartree energ DENC = -11893.61787561 + -exchange EXHF = 2071.38536308 + -V(xc)+E(xc) XCENC = 1537.71382514 + PAW double counting = 65068.83973023 -64476.95420960 + entropy T*S EENTRO = -0.04340796 + eigenvalues EBANDS = -4731.46921164 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -979.64903609 eV + + energy without entropy = -979.60562812 energy(sigma->0) = -979.62733211 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 14) --------------------------------------- + + + POTLOK: cpu time 0.2789: real time 0.2959 + SETDIJ: cpu time 3.7363: real time 3.7379 + EDDAV: cpu time 27.3966: real time 27.4167 + DOS: cpu time 0.0019: real time 0.0019 + CHARGE: cpu time 0.1055: real time 0.1055 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 31.5204: real time 31.5590 + + eigenvalue-minimisations : 2640 + total energy-change (2. order) :-0.4759295E+01 (-0.1497315E+02) + number of electron 762.0000005 magnetization 0.0000000 + augmentation part -14.1923712 magnetization -0.0161662 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53849.61620772 + -Hartree energ DENC = -11896.21638581 + -exchange EXHF = 2069.11086803 + -V(xc)+E(xc) XCENC = 1537.06014254 + PAW double counting = 65019.74879204 -64427.28855010 + entropy T*S EENTRO = -0.05440647 + eigenvalues EBANDS = -4731.26554148 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -984.40833098 eV + + energy without entropy = -984.35392451 energy(sigma->0) = -984.38112774 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 15) --------------------------------------- + + + POTLOK: cpu time 0.2788: real time 0.2957 + SETDIJ: cpu time 3.7199: real time 3.7218 + EDDAV: cpu time 27.9798: real time 27.9994 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0784: real time 0.0784 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.0595: real time 32.0979 + + eigenvalue-minimisations : 3120 + total energy-change (2. order) : 0.2436182E+01 (-0.7567917E+01) + number of electron 762.0000005 magnetization 0.0000000 + augmentation part -14.2029245 magnetization -0.0100270 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53849.61620772 + -Hartree energ DENC = -11906.08510031 + -exchange EXHF = 2074.00484009 + -V(xc)+E(xc) XCENC = 1537.59922408 + PAW double counting = 65010.24931041 -64414.96668567 + entropy T*S EENTRO = -0.00434235 + eigenvalues EBANDS = -4727.26614542 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -981.97214889 eV + + energy without entropy = -981.96780654 energy(sigma->0) = -981.96997771 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 16) --------------------------------------- + + + POTLOK: cpu time 0.2789: real time 0.2958 + SETDIJ: cpu time 3.7213: real time 3.7232 + EDDAV: cpu time 26.9661: real time 26.9841 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0786: real time 0.0786 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.0472: real time 31.0839 + + eigenvalue-minimisations : 2664 + total energy-change (2. order) : 0.1299788E+01 (-0.1536821E+02) + number of electron 762.0000005 magnetization 0.0000000 + augmentation part -13.7511661 magnetization -0.0341333 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53849.61620772 + -Hartree energ DENC = -11917.06840766 + -exchange EXHF = 2076.72863708 + -V(xc)+E(xc) XCENC = 1538.10238857 + PAW double counting = 65005.50374083 -64409.50669564 + entropy T*S EENTRO = -0.03830499 + eigenvalues EBANDS = -4718.89046972 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -980.67236125 eV + + energy without entropy = -980.63405626 energy(sigma->0) = -980.65320875 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 17) --------------------------------------- + + + POTLOK: cpu time 0.2791: real time 0.2972 + SETDIJ: cpu time 3.7417: real time 3.7435 + EDDAV: cpu time 27.2874: real time 27.3051 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0807: real time 0.0812 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.3913: real time 31.4293 + + eigenvalue-minimisations : 2944 + total energy-change (2. order) : 0.2438727E+00 (-0.2035025E+02) + number of electron 762.0000004 magnetization 0.0000000 + augmentation part -13.6323922 magnetization -0.0662372 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53849.61620772 + -Hartree energ DENC = -11906.37082557 + -exchange EXHF = 2071.72434210 + -V(xc)+E(xc) XCENC = 1537.71676624 + PAW double counting = 65000.51094439 -64406.08931585 + entropy T*S EENTRO = -0.01652588 + eigenvalues EBANDS = -4722.40062423 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -980.42848852 eV + + energy without entropy = -980.41196264 energy(sigma->0) = -980.42022558 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 18) --------------------------------------- + + + POTLOK: cpu time 0.2928: real time 0.2929 + SETDIJ: cpu time 3.7253: real time 3.7269 + EDDAV: cpu time 27.3228: real time 27.3407 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0795: real time 0.0795 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.4227: real time 31.4426 + + eigenvalue-minimisations : 2648 + total energy-change (2. order) :-0.2992489E+01 (-0.1336557E+02) + number of electron 762.0000005 magnetization -0.0000000 + augmentation part -14.3355058 magnetization -0.0504519 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53849.61620772 + -Hartree energ DENC = -11904.69263012 + -exchange EXHF = 2069.93727423 + -V(xc)+E(xc) XCENC = 1537.14041859 + PAW double counting = 65003.44556143 -64408.87682390 + entropy T*S EENTRO = -0.02481337 + eigenvalues EBANDS = -4724.84671455 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -983.42097741 eV + + energy without entropy = -983.39616404 energy(sigma->0) = -983.40857072 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 19) --------------------------------------- + + + POTLOK: cpu time 0.2806: real time 0.2956 + SETDIJ: cpu time 3.7238: real time 3.7256 + EDDAV: cpu time 27.1222: real time 27.1408 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0791: real time 0.0791 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.2080: real time 31.2434 + + eigenvalue-minimisations : 2664 + total energy-change (2. order) : 0.2047467E+01 (-0.1148332E+02) + number of electron 762.0000005 magnetization 0.0000001 + augmentation part -14.3298331 magnetization -0.0166864 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53849.61620772 + -Hartree energ DENC = -11910.87705570 + -exchange EXHF = 2074.98219865 + -V(xc)+E(xc) XCENC = 1537.59153759 + PAW double counting = 65025.31622157 -64429.05034334 + entropy T*S EENTRO = -0.04863942 + eigenvalues EBANDS = -4723.78418014 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -981.37351052 eV + + energy without entropy = -981.32487109 energy(sigma->0) = -981.34919081 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 20) --------------------------------------- + + + POTLOK: cpu time 0.2782: real time 0.2979 + SETDIJ: cpu time 3.7214: real time 3.7229 + EDDAV: cpu time 26.9044: real time 26.9229 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0790: real time 0.0790 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.9856: real time 31.0253 + + eigenvalue-minimisations : 2672 + total energy-change (2. order) :-0.2421089E+01 (-0.1851784E+02) + number of electron 762.0000005 magnetization -0.0000000 + augmentation part -13.8150960 magnetization -0.0082186 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53849.61620772 + -Hartree energ DENC = -11919.03995244 + -exchange EXHF = 2075.13256060 + -V(xc)+E(xc) XCENC = 1537.97887426 + PAW double counting = 65027.57431690 -64430.80588978 + entropy T*S EENTRO = -0.03481640 + eigenvalues EBANDS = -4719.09644256 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -983.79459917 eV + + energy without entropy = -983.75978277 energy(sigma->0) = -983.77719097 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 21) --------------------------------------- + + + POTLOK: cpu time 0.2828: real time 0.2959 + SETDIJ: cpu time 3.7344: real time 3.7357 + EDDAV: cpu time 27.0298: real time 27.0490 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0797: real time 0.0797 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.1290: real time 31.1627 + + eigenvalue-minimisations : 2720 + total energy-change (2. order) : 0.5706094E+01 (-0.2159795E+02) + number of electron 762.0000005 magnetization 0.0000001 + augmentation part -13.7152389 magnetization 0.0487371 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53849.61620772 + -Hartree energ DENC = -11905.41860059 + -exchange EXHF = 2071.32925241 + -V(xc)+E(xc) XCENC = 1537.53206826 + PAW double counting = 65022.31106494 -64427.61241136 + entropy T*S EENTRO = -0.00482508 + eigenvalues EBANDS = -4720.72180373 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -978.08850488 eV + + energy without entropy = -978.08367979 energy(sigma->0) = -978.08609233 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 22) --------------------------------------- + + + POTLOK: cpu time 0.2801: real time 0.2969 + SETDIJ: cpu time 3.7189: real time 3.7204 + EDDAV: cpu time 27.3485: real time 27.3691 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0797: real time 0.0797 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.4296: real time 31.4685 + + eigenvalue-minimisations : 2648 + total energy-change (2. order) :-0.7234156E+01 (-0.1564990E+02) + number of electron 762.0000005 magnetization -0.0000001 + augmentation part -14.3092037 magnetization 0.0185341 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53849.61620772 + -Hartree energ DENC = -11902.54468571 + -exchange EXHF = 2069.56934693 + -V(xc)+E(xc) XCENC = 1536.88692401 + PAW double counting = 65022.74787738 -64428.06576894 + entropy T*S EENTRO = -0.00705039 + eigenvalues EBANDS = -4728.40605407 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -985.32266050 eV + + energy without entropy = -985.31561011 energy(sigma->0) = -985.31913531 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 23) --------------------------------------- + + + POTLOK: cpu time 0.2939: real time 0.2940 + SETDIJ: cpu time 3.7267: real time 3.7285 + EDDAV: cpu time 26.9347: real time 26.9541 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0798: real time 0.0798 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.0374: real time 31.0587 + + eigenvalue-minimisations : 2536 + total energy-change (2. order) : 0.4765286E+01 (-0.1205964E+02) + number of electron 762.0000005 magnetization 0.0000001 + augmentation part -14.3016138 magnetization -0.0295800 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53849.61620772 + -Hartree energ DENC = -11910.76507307 + -exchange EXHF = 2075.94024313 + -V(xc)+E(xc) XCENC = 1537.47250654 + PAW double counting = 65049.92663413 -64453.91004508 + entropy T*S EENTRO = -0.00473926 + eigenvalues EBANDS = -4723.71365114 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -980.55737448 eV + + energy without entropy = -980.55263521 energy(sigma->0) = -980.55500485 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 24) --------------------------------------- + + + POTLOK: cpu time 0.2788: real time 0.2939 + SETDIJ: cpu time 3.7217: real time 3.7235 + EDDAV: cpu time 27.1927: real time 27.2125 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0795: real time 0.0795 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.2750: real time 31.3117 + + eigenvalue-minimisations : 2712 + total energy-change (2. order) :-0.2560683E+01 (-0.1146200E+02) + number of electron 762.0000005 magnetization -0.0000001 + augmentation part -13.9222727 magnetization 0.0281052 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53849.61620772 + -Hartree energ DENC = -11917.93702141 + -exchange EXHF = 2074.82467016 + -V(xc)+E(xc) XCENC = 1537.90309992 + PAW double counting = 65042.00529854 -64444.73420764 + entropy T*S EENTRO = -0.03309351 + eigenvalues EBANDS = -4719.64355389 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -983.11805756 eV + + energy without entropy = -983.08496405 energy(sigma->0) = -983.10151080 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 25) --------------------------------------- + + + POTLOK: cpu time 0.2954: real time 0.2963 + SETDIJ: cpu time 3.7189: real time 3.7203 + EDDAV: cpu time 27.0136: real time 27.0327 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0806: real time 0.0807 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.1110: real time 31.1323 + + eigenvalue-minimisations : 2744 + total energy-change (2. order) : 0.6857569E+01 (-0.2473280E+02) + number of electron 762.0000005 magnetization 0.0000001 + augmentation part -13.9012378 magnetization 0.1598900 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53849.61620772 + -Hartree energ DENC = -11908.19563501 + -exchange EXHF = 2072.73771888 + -V(xc)+E(xc) XCENC = 1537.71315133 + PAW double counting = 65039.70151409 -64444.64162145 + entropy T*S EENTRO = -0.03784610 + eigenvalues EBANDS = -4718.03452024 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -976.26048823 eV + + energy without entropy = -976.22264213 energy(sigma->0) = -976.24156518 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 26) --------------------------------------- + + + POTLOK: cpu time 0.2788: real time 0.2949 + SETDIJ: cpu time 3.7310: real time 3.7323 + EDDAV: cpu time 27.6342: real time 27.6528 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0802: real time 0.0802 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.7266: real time 31.7626 + + eigenvalue-minimisations : 2864 + total energy-change (2. order) :-0.1031349E+02 (-0.1040408E+02) + number of electron 762.0000005 magnetization -0.0000002 + augmentation part -14.3316162 magnetization 0.0216166 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53849.61620772 + -Hartree energ DENC = -11903.34435635 + -exchange EXHF = 2068.95766929 + -V(xc)+E(xc) XCENC = 1537.15991833 + PAW double counting = 65033.35850821 -64437.59145076 + entropy T*S EENTRO = -0.02850093 + eigenvalues EBANDS = -4729.58251794 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -986.57397988 eV + + energy without entropy = -986.54547895 energy(sigma->0) = -986.55972941 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 27) --------------------------------------- + + + POTLOK: cpu time 0.2780: real time 0.2951 + SETDIJ: cpu time 3.7211: real time 3.7230 + EDDAV: cpu time 27.1134: real time 27.1327 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0796: real time 0.0796 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.1946: real time 31.2330 + + eigenvalue-minimisations : 2800 + total energy-change (2. order) : 0.7127199E+01 (-0.1346620E+02) + number of electron 762.0000005 magnetization 0.0000002 + augmentation part -14.2093632 magnetization 0.0256118 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53849.61620772 + -Hartree energ DENC = -11910.78874192 + -exchange EXHF = 2075.65092416 + -V(xc)+E(xc) XCENC = 1537.51856363 + PAW double counting = 65054.94411267 -64458.53943907 + entropy T*S EENTRO = -0.02612053 + eigenvalues EBANDS = -4722.70283050 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -979.44678129 eV + + energy without entropy = -979.42066076 energy(sigma->0) = -979.43372102 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 28) --------------------------------------- + + + POTLOK: cpu time 0.2795: real time 0.2962 + SETDIJ: cpu time 3.7208: real time 3.7223 + EDDAV: cpu time 27.5737: real time 27.5950 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0825: real time 0.0825 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.6589: real time 31.6985 + + eigenvalue-minimisations : 2984 + total energy-change (2. order) :-0.5920810E+01 (-0.1951557E+02) + number of electron 762.0000005 magnetization -0.0000001 + augmentation part -13.5749340 magnetization -0.0007088 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53849.61620772 + -Hartree energ DENC = -11917.06270636 + -exchange EXHF = 2074.65646447 + -V(xc)+E(xc) XCENC = 1537.65813810 + PAW double counting = 65043.74833824 -64446.76867998 + entropy T*S EENTRO = -0.00268448 + eigenvalues EBANDS = -4722.09321109 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -985.36759083 eV + + energy without entropy = -985.36490635 energy(sigma->0) = -985.36624859 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 29) --------------------------------------- + + + POTLOK: cpu time 0.2955: real time 0.2956 + SETDIJ: cpu time 3.7209: real time 3.7229 + EDDAV: cpu time 26.8770: real time 26.8946 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0811: real time 0.0811 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 30.9768: real time 30.9964 + + eigenvalue-minimisations : 2592 + total energy-change (2. order) : 0.8967726E+01 (-0.2048860E+02) + number of electron 762.0000005 magnetization 0.0000002 + augmentation part -13.8838508 magnetization 0.0604452 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53849.61620772 + -Hartree energ DENC = -11904.76596682 + -exchange EXHF = 2071.29430987 + -V(xc)+E(xc) XCENC = 1537.26561986 + PAW double counting = 65041.59325010 -64447.11274755 + entropy T*S EENTRO = -0.03628608 + eigenvalues EBANDS = -4719.13479450 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -976.39986483 eV + + energy without entropy = -976.36357875 energy(sigma->0) = -976.38172179 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 30) --------------------------------------- + + + POTLOK: cpu time 0.2952: real time 0.2953 + SETDIJ: cpu time 3.7336: real time 3.7355 + EDDAV: cpu time 27.5857: real time 27.6041 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0818: real time 0.0818 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.6986: real time 31.7190 + + eigenvalue-minimisations : 2864 + total energy-change (2. order) :-0.9713594E+01 (-0.1219458E+02) + number of electron 762.0000005 magnetization -0.0000001 + augmentation part -14.4024630 magnetization 0.0235572 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53849.61620772 + -Hartree energ DENC = -11903.58904692 + -exchange EXHF = 2069.75198099 + -V(xc)+E(xc) XCENC = 1537.00270727 + PAW double counting = 65042.55341514 -64447.03155461 + entropy T*S EENTRO = -0.01736256 + eigenvalues EBANDS = -4729.28034842 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -986.11345884 eV + + energy without entropy = -986.09609627 energy(sigma->0) = -986.10477755 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 31) --------------------------------------- + + + POTLOK: cpu time 0.2783: real time 0.2948 + SETDIJ: cpu time 3.7209: real time 3.7228 + EDDAV: cpu time 26.8607: real time 26.8817 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0796: real time 0.0796 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.9420: real time 30.9814 + + eigenvalue-minimisations : 2608 + total energy-change (2. order) : 0.6861615E+01 (-0.1419173E+02) + number of electron 762.0000005 magnetization 0.0000000 + augmentation part -14.2432655 magnetization 0.0051139 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53849.61620772 + -Hartree energ DENC = -11916.23690138 + -exchange EXHF = 2077.73360195 + -V(xc)+E(xc) XCENC = 1537.87856882 + PAW double counting = 65071.66937031 -64475.04731832 + entropy T*S EENTRO = -0.01185006 + eigenvalues EBANDS = -4719.73406560 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -979.25184400 eV + + energy without entropy = -979.23999394 energy(sigma->0) = -979.24591897 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 32) --------------------------------------- + + + POTLOK: cpu time 0.2963: real time 0.2967 + SETDIJ: cpu time 3.7147: real time 3.7167 + EDDAV: cpu time 27.2803: real time 27.2989 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0796: real time 0.0796 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.3732: real time 31.3942 + + eigenvalue-minimisations : 2752 + total energy-change (2. order) :-0.5406441E+01 (-0.1669025E+02) + number of electron 762.0000005 magnetization -0.0000000 + augmentation part -13.2907491 magnetization -0.0452993 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53849.61620772 + -Hartree energ DENC = -11921.88277699 + -exchange EXHF = 2074.94427216 + -V(xc)+E(xc) XCENC = 1537.96080699 + PAW double counting = 65055.23382040 -64458.20952553 + entropy T*S EENTRO = -0.02214506 + eigenvalues EBANDS = -4717.17948708 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -984.65828484 eV + + energy without entropy = -984.63613977 energy(sigma->0) = -984.64721231 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 33) --------------------------------------- + + + POTLOK: cpu time 0.2812: real time 0.2949 + SETDIJ: cpu time 3.7144: real time 3.7166 + EDDAV: cpu time 27.0211: real time 27.0386 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0814: real time 0.0814 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.1005: real time 31.1339 + + eigenvalue-minimisations : 2704 + total energy-change (2. order) : 0.8457456E+01 (-0.4126048E+02) + number of electron 762.0000005 magnetization 0.0000001 + augmentation part -13.7926424 magnetization 0.0451283 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53849.61620772 + -Hartree energ DENC = -11905.04508055 + -exchange EXHF = 2069.70481762 + -V(xc)+E(xc) XCENC = 1537.20939280 + PAW double counting = 65062.02525678 -64470.06956636 + entropy T*S EENTRO = -0.03175779 + eigenvalues EBANDS = -4714.49064129 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -976.20082851 eV + + energy without entropy = -976.16907073 energy(sigma->0) = -976.18494962 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 34) --------------------------------------- + + + POTLOK: cpu time 0.2784: real time 0.2961 + SETDIJ: cpu time 3.7149: real time 3.7163 + EDDAV: cpu time 27.8134: real time 27.8335 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0788: real time 0.0788 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.8879: real time 31.9270 + + eigenvalue-minimisations : 2968 + total energy-change (2. order) :-0.1470853E+02 (-0.1543182E+02) + number of electron 762.0000005 magnetization 0.0000001 + augmentation part -14.3923891 magnetization 0.0119571 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53849.61620772 + -Hartree energ DENC = -11899.88184893 + -exchange EXHF = 2067.95306689 + -V(xc)+E(xc) XCENC = 1536.64625792 + PAW double counting = 65061.89474875 -64467.81278674 + entropy T*S EENTRO = -0.02356056 + eigenvalues EBANDS = -4734.18198420 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -990.90935659 eV + + energy without entropy = -990.88579603 energy(sigma->0) = -990.89757631 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 35) --------------------------------------- + + + POTLOK: cpu time 0.2953: real time 0.2959 + SETDIJ: cpu time 3.7190: real time 3.7206 + EDDAV: cpu time 27.0876: real time 27.1083 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0995: real time 0.0996 + MIXING: cpu time 0.0012: real time 0.0012 + -------------------------------------------- + LOOP: cpu time 31.2043: real time 31.2274 + + eigenvalue-minimisations : 2784 + total energy-change (2. order) : 0.1130846E+02 (-0.1477611E+02) + number of electron 762.0000005 magnetization -0.0000001 + augmentation part -14.1509899 magnetization -0.0185884 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53849.61620772 + -Hartree energ DENC = -11914.70022152 + -exchange EXHF = 2077.93772437 + -V(xc)+E(xc) XCENC = 1537.76028762 + PAW double counting = 65080.69525025 -64484.77514390 + entropy T*S EENTRO = -0.00589436 + eigenvalues EBANDS = -4721.00965320 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -979.60090047 eV + + energy without entropy = -979.59500611 energy(sigma->0) = -979.59795329 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + 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-exchange EXHF = 2075.63860957 + -V(xc)+E(xc) XCENC = 1537.97640076 + PAW double counting = 65065.92432149 -64469.56351072 + entropy T*S EENTRO = -0.00053899 + eigenvalues EBANDS = -4715.94796027 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -984.20584676 eV + + energy without entropy = -984.20530777 energy(sigma->0) = -984.20557727 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 37) --------------------------------------- + + + POTLOK: cpu time 0.2956: real time 0.2957 + SETDIJ: cpu time 3.7133: real time 3.7153 + EDDAV: cpu time 26.8095: real time 26.8282 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0804: real time 0.0804 + MIXING: cpu time 0.0008: real time 0.0008 + 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jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 38) --------------------------------------- + + + POTLOK: cpu time 0.2814: real time 0.2959 + SETDIJ: cpu time 3.7374: real time 3.7392 + EDDAV: cpu time 27.7997: real time 27.8192 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0781: real time 0.0781 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.8989: real time 31.9348 + + eigenvalue-minimisations : 2952 + total energy-change (2. order) :-0.7906320E+01 (-0.8646694E+01) + number of electron 762.0000005 magnetization -0.0000000 + augmentation part -14.5256237 magnetization 0.0006745 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53849.61620772 + -Hartree 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+ +------------------------ aborting loop EDIFF was not reached (unconverged) ---------------------------- + + + ----------------------------------------------------------------------------- +| | +| W W AA RRRRR N N II N N GGGG !!! | +| W W A A R R NN N II NN N G G !!! | +| W W A A R R N N N II N N N G !!! | +| W WW W AAAAAA RRRRR N N N II N N N G GGG ! | +| WW WW A A R R N NN II N NN G G | +| W W A A R R N N II N N GGGG !!! | +| | +| The electronic self-consistency was not achieved in the given | +| number of steps (NELM). The forces and other quantities evaluated | +| might not be reliable so examine the results carefully. If you find | +| spurious results, we suggest increasing NELM, if you were close to | +| convergence or switching to a different ALGO or adjusting the | +| density mixing parameters otherwise. | +| | + ----------------------------------------------------------------------------- + + + optimized coefficients for linear combined projectors, energy window -35.21 11.73 + species Ce NT= 1 L= 0 0.990 -0.093 + species Ce NT= 1 L= 1 0.969 0.003 + species Ce NT= 1 L= 2 0.726 -0.773 + species Ce NT= 1 L= 3 0.953 0.961 + species O NT= 2 L= 0 0.901 -0.969 + species O NT= 2 L= 1 0.851 -0.934 + + + + total charge + +# of ion s p d f tot +-------------------------------------------------- + 1 2.034 5.841 1.003 0.837 9.715 + 2 2.026 5.830 0.907 0.768 9.531 + 3 2.051 5.836 1.072 0.852 9.812 + 4 2.040 5.847 1.031 0.827 9.746 + 5 2.055 5.850 1.170 0.900 9.975 + 6 2.050 5.833 1.125 0.872 9.880 + 7 2.031 5.830 0.936 0.802 9.599 + 8 2.052 5.834 1.101 0.929 9.916 + 9 2.130 5.720 2.511 2.008 12.369 + 10 2.097 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+-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9803: real time 3.9822 + + +-------------------------------------------------------------------------------------------------------- + + + Conjugate gradient step on ions: + trial-energy change: -5.234843 1 .order -26.622304 -102.732519 49.487911 + (g-gl).g = 0.119E+03 g.g = 0.117E+03 gl.gl = 0.298E+03 + g(Force) = 0.117E+03 g(Stress)= 0.000E+00 ortho =-0.175E+01 + gamma = 0.39860 + trial = 0.88427 + opt step = 0.59679 (harmonic = 0.59679) maximal distance =0.48465421 + next E = -1015.840272 (d E = -34.66673) + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0275: real time 0.0843 + FEWALD: cpu time 0.0046: real time 0.0046 + + real space projection operators: + total allocation : 64566.44 KBytes + max/ min on nodes : 4853.62 3640.88 + + ORTHCH: cpu time 0.2214: real time 0.2214 + LOOP+: cpu time 1325.8782: real time 1327.2709 + + +--------------------------------------- Ionic step 7 ------------------------------------------- + + + + +--------------------------------------- Iteration 7( 1) --------------------------------------- + + + POTLOK: cpu time 0.2667: real time 0.2667 + SETDIJ: cpu time 3.7002: real time 3.7022 + EDDAV: cpu time 27.3719: real time 27.3901 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0955: real time 0.0961 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.4369: real time 31.4577 + + eigenvalue-minimisations : 3032 + total energy-change (2. order) : 0.4607808E+02 (-0.3037429E+03) + number of electron 761.9999992 magnetization -0.0000000 + augmentation part -13.7628526 magnetization 0.0014650 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54338.69926766 + -Hartree energ DENC = -11480.00909556 + -exchange EXHF = 2063.48872366 + -V(xc)+E(xc) XCENC = 1533.58658497 + PAW double counting = 65080.03424638 -64490.00218311 + entropy T*S EENTRO = -0.07673483 + eigenvalues EBANDS = -4594.30620836 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -931.87097650 eV + + energy without entropy = -931.79424167 energy(sigma->0) = -931.83260909 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 2) --------------------------------------- + + + POTLOK: cpu time 0.2789: real time 0.2982 + SETDIJ: cpu time 3.7323: real time 3.7342 + EDDAV: cpu time 28.2257: real time 28.2457 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0786: real time 0.0786 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.3177: real time 32.3589 + + eigenvalue-minimisations : 3312 + total energy-change (2. order) :-0.6353795E+02 (-0.5277790E+02) + number of electron 761.9999984 magnetization -0.0000000 + augmentation part -14.7713225 magnetization -0.0174327 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54338.69926766 + -Hartree energ DENC = -11442.12244760 + -exchange EXHF = 2057.02860883 + -V(xc)+E(xc) XCENC = 1530.69788758 + PAW double counting = 65000.09243225 -64406.39636824 + entropy T*S EENTRO = -0.00009190 + eigenvalues EBANDS = -4690.12263441 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -995.40892315 eV + + energy without entropy = -995.40883124 energy(sigma->0) = -995.40887719 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 3) --------------------------------------- + + + POTLOK: cpu time 0.2810: real time 0.2946 + SETDIJ: cpu time 3.7212: real time 3.7231 + EDDAV: cpu time 27.8772: real time 27.8966 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0798: real time 0.0798 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.9617: real time 31.9966 + + eigenvalue-minimisations : 3400 + total energy-change (2. order) : 0.6687975E+01 (-0.9617002E+01) + number of electron 761.9999980 magnetization -0.0000000 + augmentation part -15.2550621 magnetization 0.0685257 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54338.69926766 + -Hartree energ DENC = -11464.54380414 + -exchange EXHF = 2075.52026512 + -V(xc)+E(xc) XCENC = 1533.09714197 + PAW double counting = 64460.36822447 -63862.73868554 + entropy T*S EENTRO = -0.02584128 + eigenvalues EBANDS = -4685.81193878 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -988.72094784 eV + + energy without entropy = -988.69510656 energy(sigma->0) = -988.70802720 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 4) --------------------------------------- + + + POTLOK: cpu time 0.2785: real time 0.2953 + SETDIJ: cpu time 3.7195: real time 3.7214 + EDDAV: cpu time 28.1906: real time 28.2081 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.2685: real time 32.3047 + + eigenvalue-minimisations : 3376 + total energy-change (2. order) :-0.3391314E+01 (-0.6390602E+01) + number of electron 761.9999978 magnetization -0.0000000 + augmentation part -14.3833205 magnetization 0.0459034 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54338.69926766 + -Hartree energ DENC = -11457.11852861 + -exchange EXHF = 2070.78252835 + -V(xc)+E(xc) XCENC = 1533.56541612 + PAW double counting = 64025.90910709 -63425.33046238 + entropy T*S EENTRO = -0.00000023 + eigenvalues EBANDS = -4695.33401267 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -992.11226198 eV + + energy without entropy = -992.11226175 energy(sigma->0) = -992.11226187 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 5) --------------------------------------- + + + POTLOK: cpu time 0.2822: real time 0.2956 + SETDIJ: cpu time 3.7147: real time 3.7168 + EDDAV: cpu time 27.5201: real time 27.5402 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0808: real time 0.0808 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.6001: real time 31.6357 + + eigenvalue-minimisations : 3128 + total energy-change (2. order) : 0.6183462E+01 (-0.1201394E+02) + number of electron 761.9999976 magnetization -0.0000000 + augmentation part -14.4096994 magnetization 0.1402142 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54338.69926766 + -Hartree energ DENC = -11441.98531052 + -exchange EXHF = 2067.96627663 + -V(xc)+E(xc) XCENC = 1532.92755441 + PAW double counting = 63745.66408175 -63147.55279223 + entropy T*S EENTRO = -0.03137297 + eigenvalues EBANDS = -4698.33092710 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -985.92879968 eV + + energy without entropy = -985.89742672 energy(sigma->0) = -985.91311320 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 6) --------------------------------------- + + + POTLOK: cpu time 0.2960: real time 0.2961 + SETDIJ: cpu time 3.7283: real time 3.7302 + EDDAV: cpu time 27.9802: real time 27.9989 + DOS: cpu time 0.0014: real time 0.0013 + CHARGE: cpu time 0.0799: real time 0.0799 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 32.0865: real time 32.1071 + + eigenvalue-minimisations : 3016 + total energy-change (2. order) :-0.8328517E+01 (-0.6341516E+01) + number of electron 761.9999975 magnetization 0.0000000 + augmentation part -15.3851224 magnetization 0.2597566 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54338.69926766 + -Hartree energ DENC = -11439.49099632 + -exchange EXHF = 2065.19321180 + -V(xc)+E(xc) XCENC = 1532.42955411 + PAW double counting = 63581.33259432 -62982.69420600 + entropy T*S EENTRO = -0.01570827 + eigenvalues EBANDS = -4706.42545664 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -994.25731666 eV + + energy without entropy = -994.24160839 energy(sigma->0) = -994.24946252 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 7) --------------------------------------- + + + POTLOK: cpu time 0.2768: real time 0.2947 + SETDIJ: cpu time 3.7154: real time 3.7172 + EDDAV: cpu time 27.7590: real time 27.7785 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0940: real time 0.0940 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.8474: real time 31.8867 + + eigenvalue-minimisations : 3168 + total energy-change (2. order) : 0.5028008E+01 (-0.1656250E+01) + number of electron 761.9999975 magnetization 0.0000000 + augmentation part -15.7004200 magnetization 0.3768864 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54338.69926766 + -Hartree energ DENC = -11455.33023315 + -exchange EXHF = 2073.45770323 + -V(xc)+E(xc) XCENC = 1533.59083719 + PAW double counting = 63475.34351319 -62874.02655946 + entropy T*S EENTRO = -0.00003799 + eigenvalues EBANDS = -4697.67822161 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -989.22930825 eV + + energy without entropy = -989.22927026 energy(sigma->0) = -989.22928926 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 8) --------------------------------------- + + + POTLOK: cpu time 0.2779: real time 0.2952 + SETDIJ: cpu time 3.8112: real time 3.8130 + EDDAV: cpu time 27.7230: real time 27.7412 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0801: real time 0.0801 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.8943: real time 31.9317 + + eigenvalue-minimisations : 3336 + total energy-change (2. order) :-0.3928125E+01 (-0.3007619E+01) + number of electron 761.9999975 magnetization -0.0000000 + augmentation part -13.8698959 magnetization 0.1265441 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54338.69926766 + -Hartree energ DENC = -11459.99246830 + -exchange EXHF = 2073.02468390 + -V(xc)+E(xc) XCENC = 1534.03745643 + PAW double counting = 63377.20317527 -62773.91788622 + entropy T*S EENTRO = -0.04883643 + eigenvalues EBANDS = -4698.87724792 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -993.15743295 eV + + energy without entropy = -993.10859652 energy(sigma->0) = -993.13301473 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 9) --------------------------------------- + + + POTLOK: cpu time 0.2784: real time 0.2947 + SETDIJ: cpu time 3.7278: real time 3.7298 + EDDAV: cpu time 27.3833: real time 27.4027 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0798: real time 0.0798 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.4716: real time 31.5093 + + eigenvalue-minimisations : 2912 + total energy-change (2. order) : 0.8405900E+01 (-0.4817590E+02) + number of electron 761.9999975 magnetization 0.0000000 + augmentation part -12.8584804 magnetization -0.1325317 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54338.69926766 + -Hartree energ DENC = -11443.59722827 + -exchange EXHF = 2064.89552835 + -V(xc)+E(xc) XCENC = 1532.88153245 + PAW double counting = 63344.90809894 -62748.99572606 + entropy T*S EENTRO = -0.09456644 + eigenvalues EBANDS = -4690.16286180 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -984.75153249 eV + + energy without entropy = -984.65696605 energy(sigma->0) = -984.70424927 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 10) --------------------------------------- + + + POTLOK: cpu time 0.2784: real time 0.2956 + SETDIJ: cpu time 3.7237: real time 3.7253 + EDDAV: cpu time 27.4896: real time 27.5102 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0788: real time 0.0788 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.5728: real time 31.6121 + + eigenvalue-minimisations : 2792 + total energy-change (2. order) :-0.2166490E+02 (-0.3713242E+02) + number of electron 761.9999974 magnetization -0.0000000 + augmentation part -14.8007980 magnetization 0.0796302 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54338.69926766 + -Hartree energ DENC = -11441.41438663 + -exchange EXHF = 2057.63794337 + -V(xc)+E(xc) XCENC = 1531.38098906 + PAW double counting = 63358.17926514 -62765.82993010 + entropy T*S EENTRO = -0.01316624 + eigenvalues EBANDS = -4701.77083815 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1006.41643321 eV + + energy without entropy = -1006.40326697 energy(sigma->0) = -1006.40985009 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 11) --------------------------------------- + + + POTLOK: cpu time 0.2959: real time 0.2961 + SETDIJ: cpu time 3.7173: real time 3.7192 + EDDAV: cpu time 27.3195: real time 27.3392 + DOS: cpu time 0.0013: real time 0.0012 + CHARGE: cpu time 0.0798: real time 0.0798 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.4145: real time 31.4363 + + eigenvalue-minimisations : 2840 + total energy-change (2. order) : 0.1281338E+02 (-0.5841948E+01) + number of electron 761.9999974 magnetization 0.0000000 + augmentation part -15.3531492 magnetization 0.2559805 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54338.69926766 + -Hartree energ DENC = -11462.65011366 + -exchange EXHF = 2073.86599582 + -V(xc)+E(xc) XCENC = 1533.23617065 + PAW double counting = 63397.75547399 -62800.54381979 + entropy T*S EENTRO = -0.00000069 + eigenvalues EBANDS = -4690.68044742 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -993.60305076 eV + + energy without entropy = -993.60305007 energy(sigma->0) = -993.60305041 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 12) --------------------------------------- + + + POTLOK: cpu time 0.2812: real time 0.2964 + SETDIJ: cpu time 3.7485: real time 3.7497 + EDDAV: cpu time 27.7617: real time 27.7844 + DOS: cpu time 0.0078: real time 0.0081 + CHARGE: cpu time 0.0917: real time 0.0921 + MIXING: cpu time 0.0010: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 31.8934: real time 31.9337 + + eigenvalue-minimisations : 3088 + total energy-change (2. order) :-0.1319867E+01 (-0.9350865E+01) + number of electron 761.9999976 magnetization 0.0000000 + augmentation part -11.8795059 magnetization -0.0223773 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54338.69926766 + -Hartree energ DENC = -11482.43658247 + -exchange EXHF = 2076.80660064 + -V(xc)+E(xc) XCENC = 1534.76859474 + PAW double counting = 63377.78678751 -62777.01656905 + entropy T*S EENTRO = -0.02880962 + eigenvalues EBANDS = -4680.21663007 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -994.92291798 eV + + energy without entropy = -994.89410836 energy(sigma->0) = -994.90851317 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 13) --------------------------------------- + + + POTLOK: cpu time 0.3094: real time 0.3114 + SETDIJ: cpu time 3.8176: real time 3.8190 + EDDAV: cpu time 27.1036: real time 27.1205 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0802: real time 0.0807 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.3117: real time 31.3323 + + eigenvalue-minimisations : 2800 + total energy-change (2. order) :-0.1320528E+02 (-0.1873465E+03) + number of electron 761.9999976 magnetization -0.0000000 + augmentation part -9.5352423 magnetization 0.2290109 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54338.69926766 + -Hartree energ DENC = -11460.31429888 + -exchange EXHF = 2062.77258643 + -V(xc)+E(xc) XCENC = 1532.86695954 + PAW double counting = 63453.74516842 -62872.02378776 + entropy T*S EENTRO = -0.08436036 + eigenvalues EBANDS = -4680.50415206 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1008.12819434 eV + + energy without entropy = -1008.04383397 energy(sigma->0) = -1008.08601416 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 14) --------------------------------------- + + + POTLOK: cpu time 0.2790: real time 0.2938 + SETDIJ: cpu time 3.7195: real time 3.7213 + EDDAV: cpu time 27.1196: real time 27.1379 + DOS: cpu time 0.0019: real time 0.0021 + CHARGE: cpu time 0.0797: real time 0.0797 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.2005: real time 31.2356 + + eigenvalue-minimisations : 2520 + total energy-change (2. order) :-0.8593718E+01 (-0.8039157E+02) + number of electron 761.9999975 magnetization -0.0000000 + augmentation part -14.4594408 magnetization -0.0131749 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54338.69926766 + -Hartree energ DENC = -11455.68788670 + -exchange EXHF = 2046.74040172 + -V(xc)+E(xc) XCENC = 1529.62135399 + PAW double counting = 63485.67886392 -62909.56408272 + entropy T*S EENTRO = -0.01702002 + eigenvalues EBANDS = -4668.90723290 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1016.72191237 eV + + energy without entropy = -1016.70489235 energy(sigma->0) = -1016.71340236 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 15) --------------------------------------- + + + POTLOK: cpu time 0.2817: real time 0.2949 + SETDIJ: cpu time 3.7176: real time 3.7194 + EDDAV: cpu time 27.1138: real time 27.1327 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0792: real time 0.0792 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.1947: real time 31.2287 + + eigenvalue-minimisations : 2680 + total energy-change (2. order) : 0.1924974E+02 (-0.1835671E+02) + number of electron 761.9999974 magnetization 0.0000000 + augmentation part -15.1458121 magnetization 0.1603798 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54338.69926766 + -Hartree energ DENC = -11464.49637513 + -exchange EXHF = 2073.26666794 + -V(xc)+E(xc) XCENC = 1532.17282351 + PAW double counting = 63584.51602134 -62995.94128511 + entropy T*S EENTRO = -0.00566319 + eigenvalues EBANDS = -4682.39805055 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -997.47217085 eV + + energy without entropy = -997.46650766 energy(sigma->0) = -997.46933926 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 16) --------------------------------------- + + + POTLOK: cpu time 0.2802: real time 0.2959 + SETDIJ: cpu time 3.7251: real time 3.7268 + EDDAV: cpu time 27.5893: real time 27.6087 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.6747: real time 31.7116 + + eigenvalue-minimisations : 3032 + total energy-change (2. order) :-0.2068790E+01 (-0.1851547E+02) + number of electron 761.9999975 magnetization -0.0000000 + augmentation part -9.9519365 magnetization 0.3242108 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54338.69926766 + -Hartree energ DENC = -11498.23399986 + -exchange EXHF = 2081.57397796 + -V(xc)+E(xc) XCENC = 1535.47701974 + PAW double counting = 63504.61034048 -62908.57239415 + entropy T*S EENTRO = -0.03434803 + eigenvalues EBANDS = -4669.77524718 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -999.54096071 eV + + energy without entropy = -999.50661267 energy(sigma->0) = -999.52378669 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 17) --------------------------------------- + + + POTLOK: cpu time 0.2788: real time 0.2961 + SETDIJ: cpu time 3.7898: real time 3.7917 + EDDAV: cpu time 26.9086: real time 26.9279 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0804: real time 0.0804 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.0601: real time 31.0985 + + eigenvalue-minimisations : 2704 + total energy-change (2. order) :-0.7042025E+02 (-0.3571752E+03) + number of electron 761.9999976 magnetization 0.0000001 + augmentation part -0.3737954 magnetization 0.4095426 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54338.69926766 + -Hartree energ DENC = -11480.53597750 + -exchange EXHF = 2061.30988329 + -V(xc)+E(xc) XCENC = 1533.21372962 + PAW double counting = 63671.25491527 -63108.95133534 + entropy T*S EENTRO = -0.04212831 + eigenvalues EBANDS = -4701.62399074 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1069.96121338 eV + + energy without entropy = -1069.91908506 energy(sigma->0) = -1069.94014922 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 18) --------------------------------------- + + + POTLOK: cpu time 0.2953: real time 0.2954 + SETDIJ: cpu time 3.8368: real time 3.8388 + EDDAV: cpu time 26.9157: real time 26.9342 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0941: real time 0.0941 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.1445: real time 31.1652 + + eigenvalue-minimisations : 2400 + total energy-change (2. order) :-0.5195332E+02 (-0.5053527E+03) + number of electron 761.9999975 magnetization -0.0000001 + augmentation part -7.0461183 magnetization 0.1370973 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54338.69926766 + -Hartree energ DENC = -11555.63358320 + -exchange EXHF = 2030.75899817 + -V(xc)+E(xc) XCENC = 1527.32044308 + PAW double counting = 63903.43664536 -63372.78477898 + entropy T*S EENTRO = -0.06837853 + eigenvalues EBANDS = -4610.35757427 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1121.91453803 eV + + energy without entropy = -1121.84615950 energy(sigma->0) = -1121.88034876 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 19) --------------------------------------- + + + POTLOK: cpu time 0.2816: real time 0.2949 + SETDIJ: cpu time 3.8261: real time 3.8281 + EDDAV: cpu time 27.4093: real time 27.4289 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0781: real time 0.0781 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.5973: real time 31.6321 + + eigenvalue-minimisations : 2744 + total energy-change (2. order) : 0.1084045E+03 (-0.6086374E+02) + number of electron 761.9999974 magnetization 0.0000001 + augmentation part -14.8395802 magnetization 0.0841774 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54338.69926766 + -Hartree energ DENC = -11506.88950012 + -exchange EXHF = 2053.41504931 + -V(xc)+E(xc) XCENC = 1528.28572833 + PAW double counting = 63947.74018218 -63393.43431641 + entropy T*S EENTRO = -0.00010062 + eigenvalues EBANDS = -4598.04079595 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.51006293 eV + + energy without entropy = -1013.50996231 energy(sigma->0) = -1013.51001262 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 20) --------------------------------------- + + + POTLOK: cpu time 0.2780: real time 0.2941 + SETDIJ: cpu time 3.7203: real time 3.7222 + EDDAV: cpu time 27.0920: real time 27.1109 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0782: real time 0.0782 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.1706: real time 31.2076 + + eigenvalue-minimisations : 2840 + total energy-change (2. order) : 0.2140982E+02 (-0.2311453E+02) + number of electron 761.9999973 magnetization -0.0000000 + augmentation part -14.9261930 magnetization 0.4133062 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54338.69926766 + -Hartree energ DENC = -11518.92680531 + -exchange EXHF = 2087.30241667 + -V(xc)+E(xc) XCENC = 1535.04441214 + PAW double counting = 63915.04617042 -63337.18107133 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4628.79905520 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -992.10024228 eV + + energy without entropy = -992.10024228 energy(sigma->0) = -992.10024228 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 21) --------------------------------------- + + + POTLOK: cpu time 0.2784: real time 0.2951 + SETDIJ: cpu time 3.7226: real time 3.7243 + EDDAV: cpu time 27.2644: real time 27.2818 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0783: real time 0.0783 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.3455: real time 31.3815 + + eigenvalue-minimisations : 2952 + total energy-change (2. order) : 0.1964105E+01 (-0.1033652E+02) + number of electron 761.9999974 magnetization 0.0000001 + augmentation part -13.8636265 magnetization 0.4247345 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54338.69926766 + -Hartree energ DENC = -11488.18181962 + -exchange EXHF = 2075.95533841 + -V(xc)+E(xc) XCENC = 1536.26560241 + PAW double counting = 63689.14239879 -63100.59169484 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4658.13965284 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -990.13613735 eV + + energy without entropy = -990.13613735 energy(sigma->0) = -990.13613735 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 22) --------------------------------------- + + + POTLOK: cpu time 0.2800: real time 0.2961 + SETDIJ: cpu time 3.7208: real time 3.7223 + EDDAV: cpu time 27.7314: real time 27.7508 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0788: real time 0.0788 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.8132: real time 31.8501 + + eigenvalue-minimisations : 3304 + total energy-change (2. order) :-0.1736538E+00 (-0.4204880E+01) + number of electron 761.9999974 magnetization 0.0000000 + augmentation part -14.7705231 magnetization 0.3642407 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54338.69926766 + -Hartree energ DENC = -11422.09799732 + -exchange EXHF = 2057.53287429 + -V(xc)+E(xc) XCENC = 1532.31770683 + PAW double counting = 63512.89131997 -62922.40190962 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4703.96547567 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -990.30979119 eV + + energy without entropy = -990.30979119 energy(sigma->0) = -990.30979119 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 23) --------------------------------------- + + + POTLOK: cpu time 0.2952: real time 0.2955 + SETDIJ: cpu time 3.7563: real time 3.7583 + EDDAV: cpu time 27.1361: real time 27.1543 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0790: real time 0.0790 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.2688: real time 31.2893 + + eigenvalue-minimisations : 2896 + total energy-change (2. order) :-0.1327827E+01 (-0.1593698E+01) + number of electron 761.9999974 magnetization 0.0000000 + augmentation part -15.2064589 magnetization 0.3248456 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54338.69926766 + -Hartree energ DENC = -11419.53285269 + -exchange EXHF = 2069.87898368 + -V(xc)+E(xc) XCENC = 1532.58364230 + PAW double counting = 63447.85739884 -62853.38452063 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4724.45396046 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -991.63761862 eV + + energy without entropy = -991.63761862 energy(sigma->0) = -991.63761862 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 24) --------------------------------------- + + + POTLOK: cpu time 0.2769: real time 0.2950 + SETDIJ: cpu time 3.7223: real time 3.7239 + EDDAV: cpu time 27.3176: real time 27.3369 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0783: real time 0.0783 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.3969: real time 31.4359 + + eigenvalue-minimisations : 3024 + total energy-change (2. order) : 0.5657700E+00 (-0.7051390E+00) + number of electron 761.9999974 magnetization 0.0000000 + augmentation part -15.0800056 magnetization 0.3225696 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54338.69926766 + -Hartree energ DENC = -11437.63558620 + -exchange EXHF = 2075.25348367 + -V(xc)+E(xc) XCENC = 1533.91507001 + PAW double counting = 63375.02074552 -62776.79255110 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4716.24670086 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -991.07184861 eV + + energy without entropy = -991.07184861 energy(sigma->0) = -991.07184861 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 25) --------------------------------------- + + + POTLOK: cpu time 0.2956: real time 0.2957 + SETDIJ: cpu time 3.7186: real time 3.7205 + EDDAV: cpu time 27.5815: real time 27.6008 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0782: real time 0.0783 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.6760: real time 31.6973 + + eigenvalue-minimisations : 3176 + total energy-change (2. order) :-0.2856428E+00 (-0.2473147E+00) + number of electron 761.9999974 magnetization 0.0000000 + augmentation part -15.2792850 magnetization 0.3176337 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54338.69926766 + -Hartree energ DENC = -11440.10710731 + -exchange EXHF = 2071.36279705 + -V(xc)+E(xc) XCENC = 1533.80865484 + PAW double counting = 63312.38131214 -62712.60846792 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4711.60837059 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -991.35749145 eV + + energy without entropy = -991.35749145 energy(sigma->0) = -991.35749145 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 26) --------------------------------------- + + + POTLOK: cpu time 0.2923: real time 0.2963 + SETDIJ: cpu time 3.7207: real time 3.7225 + EDDAV: cpu time 28.0469: real time 28.0687 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0783: real time 0.0783 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.1402: real time 32.1678 + + eigenvalue-minimisations : 3512 + total energy-change (2. order) : 0.9348639E-02 (-0.1352385E+00) + number of electron 761.9999974 magnetization 0.0000000 + augmentation part -15.5196587 magnetization 0.3153091 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54338.69926766 + -Hartree energ DENC = -11440.77015162 + -exchange EXHF = 2071.38480749 + -V(xc)+E(xc) XCENC = 1533.61898496 + PAW double counting = 63292.82938550 -62691.81284953 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4712.01200996 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -991.34814281 eV + + energy without entropy = -991.34814281 energy(sigma->0) = -991.34814281 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 27) --------------------------------------- + + + POTLOK: cpu time 0.2777: real time 0.2944 + SETDIJ: cpu time 3.7218: real time 3.7236 + EDDAV: cpu time 27.8180: real time 27.8377 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0783: real time 0.0783 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.8979: real time 31.9362 + + eigenvalue-minimisations : 3336 + total energy-change (2. order) :-0.4864323E-01 (-0.4347914E-01) + number of electron 761.9999974 magnetization 0.0000000 + augmentation part -15.5811456 magnetization 0.3167805 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54338.69926766 + -Hartree energ DENC = -11444.72533484 + -exchange EXHF = 2072.81693678 + -V(xc)+E(xc) XCENC = 1533.75378538 + PAW double counting = 63287.71836716 -62685.37224517 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4711.00198570 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -991.39678604 eV + + energy without entropy = -991.39678604 energy(sigma->0) = -991.39678604 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 28) --------------------------------------- + + + POTLOK: cpu time 0.2777: real time 0.2956 + SETDIJ: cpu time 3.7215: real time 3.7234 + EDDAV: cpu time 27.9628: real time 27.9839 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.0422: real time 32.0831 + + eigenvalue-minimisations : 3512 + total energy-change (2. order) :-0.1308590E-01 (-0.2374599E-01) + number of electron 761.9999974 magnetization 0.0000000 + augmentation part -15.6484430 magnetization 0.3206651 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54338.69926766 + -Hartree energ DENC = -11446.05281650 + -exchange EXHF = 2072.41407670 + -V(xc)+E(xc) XCENC = 1533.71063165 + PAW double counting = 63283.27624590 -62680.04477363 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4710.12692641 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -991.40987195 eV + + energy without entropy = -991.40987195 energy(sigma->0) = -991.40987195 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 29) --------------------------------------- + + + POTLOK: cpu time 0.2948: real time 0.2950 + SETDIJ: cpu time 3.7210: real time 3.7233 + EDDAV: cpu time 27.9706: real time 27.9909 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.0659: real time 32.0887 + + eigenvalue-minimisations : 3480 + total energy-change (2. order) :-0.1466042E-01 (-0.1320207E-01) + number of electron 761.9999974 magnetization 0.0000000 + augmentation part -15.7081142 magnetization 0.3222580 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54338.69926766 + -Hartree energ DENC = -11446.40627845 + -exchange EXHF = 2072.27464606 + -V(xc)+E(xc) XCENC = 1533.62007780 + PAW double counting = 63284.76294754 -62680.89779795 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4710.19181771 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -991.42453236 eV + + energy without entropy = -991.42453236 energy(sigma->0) = -991.42453236 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 30) --------------------------------------- + + + POTLOK: cpu time 0.2952: real time 0.2953 + SETDIJ: cpu time 3.7175: real time 3.7195 + EDDAV: cpu time 28.0767: real time 28.0972 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0793: real time 0.0793 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.1707: real time 32.1932 + + eigenvalue-minimisations : 3584 + total energy-change (2. order) :-0.9069830E-02 (-0.7354674E-02) + number of electron 761.9999974 magnetization 0.0000000 + augmentation part -15.7408753 magnetization 0.3258487 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54338.69926766 + -Hartree energ DENC = -11447.24437878 + -exchange EXHF = 2072.50294395 + -V(xc)+E(xc) XCENC = 1533.59795817 + PAW double counting = 63286.52105040 -62682.14407608 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4710.08079019 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -991.43360219 eV + + energy without entropy = -991.43360219 energy(sigma->0) = -991.43360219 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 31) --------------------------------------- + + + POTLOK: cpu time 0.2814: real time 0.2945 + SETDIJ: cpu time 3.7179: real time 3.7198 + EDDAV: cpu time 27.9358: real time 27.9558 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0798: real time 0.0798 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.0170: real time 32.0519 + + eigenvalue-minimisations : 3456 + total energy-change (2. order) :-0.6553281E-02 (-0.5027933E-02) + number of electron 761.9999974 magnetization 0.0000000 + augmentation part -15.7602636 magnetization 0.3275386 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54338.69926766 + -Hartree energ DENC = -11447.70209164 + -exchange EXHF = 2072.50454631 + -V(xc)+E(xc) XCENC = 1533.57200576 + PAW double counting = 63288.45305735 -62683.70518230 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4709.97618131 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -991.44015547 eV + + energy without entropy = -991.44015547 energy(sigma->0) = -991.44015547 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 32) --------------------------------------- + + + POTLOK: cpu time 0.2961: real time 0.2962 + SETDIJ: cpu time 3.7643: real time 3.7662 + EDDAV: cpu time 27.8741: real time 27.8915 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0781: real time 0.0781 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 32.0146: real time 32.0339 + + eigenvalue-minimisations : 3448 + total energy-change (2. order) :-0.4912697E-02 (-0.3675805E-02) + number of electron 761.9999974 magnetization 0.0000000 + augmentation part -15.7738482 magnetization 0.3300957 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54338.69926766 + -Hartree energ DENC = -11447.91299805 + -exchange EXHF = 2072.49399578 + -V(xc)+E(xc) XCENC = 1533.54517177 + PAW double counting = 63289.86505901 -62684.85998062 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4709.99000639 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -991.44506817 eV + + energy without entropy = -991.44506817 energy(sigma->0) = -991.44506817 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 33) --------------------------------------- + + + POTLOK: cpu time 0.2788: real time 0.2954 + SETDIJ: cpu time 3.7230: real time 3.7248 + EDDAV: cpu time 27.5506: real time 27.5709 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0785: real time 0.0786 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.6329: real time 31.6717 + + eigenvalue-minimisations : 3224 + total energy-change (2. order) :-0.3575364E-02 (-0.2789445E-02) + number of electron 761.9999974 magnetization 0.0000000 + augmentation part -15.7817029 magnetization 0.3316335 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54338.69926766 + -Hartree energ DENC = -11448.10348638 + -exchange EXHF = 2072.51285128 + -V(xc)+E(xc) XCENC = 1533.52834822 + PAW double counting = 63290.82051094 -62685.63646952 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4709.98408842 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -991.44864353 eV + + energy without entropy = -991.44864353 energy(sigma->0) = -991.44864353 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 34) --------------------------------------- + + + POTLOK: cpu time 0.2770: real time 0.2939 + SETDIJ: cpu time 3.7193: real time 3.7214 + EDDAV: cpu time 27.5183: real time 27.5364 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0793: real time 0.0793 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.5959: real time 31.6330 + + eigenvalue-minimisations : 3168 + total energy-change (2. order) :-0.2553290E-02 (-0.2084767E-02) + number of electron 761.9999974 magnetization 0.0000000 + 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0.905230 -2.311058 + 4.01015 9.54513 6.82995 0.869755 -3.110419 -2.922779 + 1.21679 4.12543 9.28681 -0.053370 -0.016637 0.690947 + 4.14459 6.73774 9.63877 -1.273439 1.262658 -0.686002 + 6.65751 9.74723 9.31522 1.012639 -2.023923 0.461009 + 1.61882 9.61343 9.35526 -2.764348 -2.666882 2.320330 + ----------------------------------------------------------------------------------- + total drift: 0.049635 -0.108117 0.003979 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -991.45648378 eV + + energy without entropy= -991.45648378 energy(sigma->0) = -991.45648378 + + d Force = 0.1077098E+02[ 0.545E+01, 0.161E+02] d Energy = 0.5048103E+01 0.572E+01 + d Force = 0.4853831E+03[ 0.374E+03, 0.597E+03] d Ewald = 0.4890831E+03-0.370E+01 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9810: real time 3.9834 + + +-------------------------------------------------------------------------------------------------------- + + + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0328: real time 0.0967 + FEWALD: cpu time 0.0061: real time 0.0061 + + real space projection operators: + total allocation : 64562.38 KBytes + max/ min on nodes : 4851.75 3632.25 + + ORTHCH: cpu time 0.2135: real time 0.2142 + LOOP+: cpu time 1331.1056: real time 1332.5109 + + +--------------------------------------- Ionic step 8 ------------------------------------------- + + + + +--------------------------------------- Iteration 8( 1) --------------------------------------- + + + POTLOK: cpu time 0.2696: real time 0.2699 + SETDIJ: cpu time 3.6966: real time 3.6984 + EDDAV: cpu time 26.2690: real time 26.2860 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0786: real time 0.0786 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.3159: real time 30.3351 + + eigenvalue-minimisations : 2208 + total energy-change (2. order) : 0.3546844E+01 (-0.2234675E+02) + number of electron 761.9999973 magnetization 0.0000001 + augmentation part -15.7688038 magnetization 0.3742174 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54436.91826987 + -Hartree energ DENC = -11364.56557075 + -exchange EXHF = 2071.68235912 + -V(xc)+E(xc) XCENC = 1532.92850915 + PAW double counting = 63290.95648209 -62685.41745849 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.68828771 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -987.90927847 eV + + energy without entropy = -987.90927847 energy(sigma->0) = -987.90927847 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 2) --------------------------------------- + + + POTLOK: cpu time 0.2828: real time 0.2969 + SETDIJ: cpu time 3.7278: real time 3.7296 + EDDAV: cpu time 27.4737: real time 27.4914 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0782: real time 0.0787 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.5644: real time 31.5986 + + eigenvalue-minimisations : 3128 + total energy-change (2. order) :-0.4238714E+01 (-0.2295473E+01) + number of electron 761.9999973 magnetization 0.0000001 + augmentation part -15.8514852 magnetization 0.3722350 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54436.91826987 + -Hartree energ DENC = -11362.08849648 + -exchange EXHF = 2070.93250227 + -V(xc)+E(xc) XCENC = 1532.64075791 + PAW double counting = 63199.73943592 -62594.12195525 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.44492510 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -992.14799259 eV + + energy without entropy = -992.14799259 energy(sigma->0) = -992.14799259 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 3) --------------------------------------- + + + POTLOK: cpu time 0.2815: real time 0.2943 + SETDIJ: cpu time 3.7233: real time 3.7252 + EDDAV: cpu time 27.5944: real time 27.6135 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0783: real time 0.0783 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.6796: real time 31.7135 + + eigenvalue-minimisations : 3224 + total energy-change (2. order) :-0.3950069E+00 (-0.2219819E+00) + number of electron 761.9999973 magnetization 0.0000001 + augmentation part -15.8259427 magnetization 0.3636024 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54436.91826987 + -Hartree energ DENC = -11360.55530509 + -exchange EXHF = 2071.83491224 + -V(xc)+E(xc) XCENC = 1532.70053149 + PAW double counting = 63109.93202279 -62504.18680495 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.46304409 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -992.54299947 eV + + energy without entropy = -992.54299947 energy(sigma->0) = -992.54299947 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 4) --------------------------------------- + + + POTLOK: cpu time 0.2806: real time 0.2954 + SETDIJ: cpu time 3.7260: real time 3.7274 + EDDAV: cpu time 27.8419: real time 27.8610 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.9280: real time 31.9633 + + eigenvalue-minimisations : 3400 + total energy-change (2. order) : 0.1794599E-01 (-0.6922514E-01) + number of electron 761.9999972 magnetization 0.0000001 + augmentation part -15.8251044 magnetization 0.3623254 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54436.91826987 + -Hartree energ DENC = -11358.71808489 + -exchange EXHF = 2071.54492854 + -V(xc)+E(xc) XCENC = 1532.66783967 + PAW double counting = 63053.88108828 -62448.18718355 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.90832968 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -992.52505349 eV + + energy without entropy = -992.52505349 energy(sigma->0) = -992.52505349 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 5) --------------------------------------- + + + POTLOK: cpu time 0.2843: real time 0.2958 + SETDIJ: cpu time 3.7082: real time 3.7104 + EDDAV: cpu time 27.7405: real time 27.7600 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0831: real time 0.0831 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.8182: real time 31.8513 + + eigenvalue-minimisations : 3320 + total energy-change (2. order) :-0.8618957E-02 (-0.2317628E-01) + number of electron 761.9999972 magnetization 0.0000001 + augmentation part -15.8384845 magnetization 0.3602701 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54436.91826987 + -Hartree energ DENC = -11357.89346554 + -exchange EXHF = 2071.53529744 + -V(xc)+E(xc) XCENC = 1532.64082373 + PAW double counting = 63023.17834360 -62417.52882256 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.66053725 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -992.53367244 eV + + energy without entropy = -992.53367244 energy(sigma->0) = -992.53367244 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 6) --------------------------------------- + + + POTLOK: cpu time 0.2941: real time 0.2942 + SETDIJ: cpu time 3.7248: real time 3.7266 + EDDAV: cpu time 28.2570: real time 28.2791 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0784: real time 0.0784 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.3563: real time 32.3803 + + eigenvalue-minimisations : 3680 + total energy-change (2. order) :-0.3112678E-02 (-0.9722147E-02) + number of electron 761.9999972 magnetization 0.0000001 + augmentation part -15.8448130 magnetization 0.3577558 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54436.91826987 + -Hartree energ DENC = -11358.27042648 + -exchange EXHF = 2071.75668513 + -V(xc)+E(xc) XCENC = 1532.67298187 + PAW double counting = 63004.55492791 -62398.88768421 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.55795747 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -992.53678512 eV + + energy without entropy = -992.53678512 energy(sigma->0) = -992.53678512 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 7) --------------------------------------- + + + POTLOK: cpu time 0.2776: real time 0.2963 + SETDIJ: cpu time 3.7762: real time 3.7777 + EDDAV: cpu time 27.8312: real time 27.8535 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0786: real time 0.0786 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.9656: real time 32.0081 + + eigenvalue-minimisations : 3408 + total energy-change (2. order) :-0.3153142E-02 (-0.3904526E-02) + number of electron 761.9999972 magnetization 0.0000001 + augmentation part -15.8484436 magnetization 0.3553269 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54436.91826987 + -Hartree energ DENC = -11358.39395573 + -exchange EXHF = 2071.71287814 + -V(xc)+E(xc) XCENC = 1532.67584693 + PAW double counting = 62994.60093603 -62388.91355882 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.41677294 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -992.53993826 eV + + energy without entropy = -992.53993826 energy(sigma->0) = -992.53993826 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 8) --------------------------------------- + + + POTLOK: cpu time 0.2797: real time 0.2964 + SETDIJ: cpu time 3.7216: real time 3.7231 + EDDAV: cpu time 28.2144: real time 28.2364 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0936: real time 0.0937 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.3115: real time 32.3516 + + eigenvalue-minimisations : 3688 + total energy-change (2. order) :-0.1288432E-02 (-0.1549137E-02) + number of electron 761.9999972 magnetization 0.0000001 + augmentation part -15.8546718 magnetization 0.3546831 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54436.91826987 + -Hartree energ DENC = -11358.45613267 + -exchange EXHF = 2071.70781123 + -V(xc)+E(xc) XCENC = 1532.67271433 + PAW double counting = 62989.26837956 -62383.56283501 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.36585228 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -992.54122669 eV + + energy without entropy = -992.54122669 energy(sigma->0) = -992.54122669 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 9) --------------------------------------- + + + POTLOK: cpu time 0.2928: real time 0.2959 + SETDIJ: cpu time 3.7255: real time 3.7275 + EDDAV: cpu time 28.0599: real time 28.0786 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0784: real time 0.0784 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.1586: real time 32.1824 + + eigenvalue-minimisations : 3536 + total energy-change (2. order) :-0.8118438E-03 (-0.7819210E-03) + number of electron 761.9999972 magnetization 0.0000001 + augmentation part -15.8584871 magnetization 0.3542627 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54436.91826987 + -Hartree energ DENC = -11358.56569607 + -exchange EXHF = 2071.72252136 + -V(xc)+E(xc) XCENC = 1532.67238597 + PAW double counting = 62986.44418571 -62380.71147445 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.29864918 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -992.54203854 eV + + energy without entropy = -992.54203854 energy(sigma->0) = -992.54203854 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 10) --------------------------------------- + + + POTLOK: cpu time 0.2819: real time 0.2951 + SETDIJ: cpu time 3.7348: real time 3.7367 + EDDAV: cpu time 28.2116: real time 28.2287 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0793: real time 0.0793 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.3097: real time 32.3419 + + eigenvalue-minimisations : 3648 + total energy-change (2. order) :-0.5165711E-03 (-0.3967714E-03) + number of electron 761.9999972 magnetization 0.0000001 + augmentation part -15.8604176 magnetization 0.3538173 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54436.91826987 + -Hartree energ DENC = -11358.62216097 + -exchange EXHF = 2071.73010353 + -V(xc)+E(xc) XCENC = 1532.67192528 + PAW double counting = 62984.96154957 -62379.20468170 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.27397896 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -992.54255511 eV + + energy without entropy = -992.54255511 energy(sigma->0) = -992.54255511 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 11) --------------------------------------- + + + POTLOK: cpu time 0.2950: real time 0.2957 + SETDIJ: cpu time 3.7155: real time 3.7167 + EDDAV: cpu time 28.0523: real time 28.0725 + DOS: cpu time 0.0013: real time 0.0012 + CHARGE: cpu time 0.0787: real time 0.0788 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.1437: real time 32.1658 + + eigenvalue-minimisations : 3472 + total energy-change (2. order) :-0.4162029E-03 (-0.2681472E-03) + number of electron 761.9999972 magnetization 0.0000001 + augmentation part -15.8614959 magnetization 0.3535851 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54436.91826987 + -Hartree energ DENC = -11358.63137128 + -exchange EXHF = 2071.72318207 + -V(xc)+E(xc) XCENC = 1532.66954083 + PAW double counting = 62984.09545707 -62378.32098521 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.27348293 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -992.54297131 eV + + energy without entropy = -992.54297131 energy(sigma->0) = -992.54297131 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 12) --------------------------------------- + + + POTLOK: cpu time 0.2834: real time 0.2947 + SETDIJ: cpu time 3.7291: real time 3.7304 + EDDAV: cpu time 27.7545: real time 27.7721 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0781: real time 0.0781 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.8470: real time 31.8772 + + eigenvalue-minimisations : 3296 + total energy-change (2. order) :-0.3600270E-03 (-0.2076954E-03) + number of electron 761.9999972 magnetization 0.0000001 + augmentation part -15.8621590 magnetization 0.3533887 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54436.91826987 + -Hartree energ DENC = -11358.63978679 + -exchange EXHF = 2071.72686806 + -V(xc)+E(xc) XCENC = 1532.66848921 + PAW double counting = 62983.58696190 -62377.79981854 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.28073331 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -992.54333134 eV + + energy without entropy = -992.54333134 energy(sigma->0) = -992.54333134 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 13) --------------------------------------- + + + POTLOK: cpu time 0.2946: real time 0.2952 + SETDIJ: cpu time 3.7424: real time 3.7438 + EDDAV: cpu time 27.6845: real time 27.7042 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0799: real time 0.0799 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.8034: real time 31.8251 + + eigenvalue-minimisations : 3312 + total energy-change (2. order) :-0.3369022E-03 (-0.1820240E-03) + number of electron 761.9999972 magnetization 0.0000001 + augmentation part -15.8626521 magnetization 0.3531842 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54436.91826987 + -Hartree energ DENC = -11358.64204279 + -exchange EXHF = 2071.72596132 + -V(xc)+E(xc) XCENC = 1532.66758118 + PAW double counting = 62983.18533255 -62377.38925781 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.28593082 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -992.54366824 eV + + energy without entropy = -992.54366824 energy(sigma->0) = -992.54366824 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 14) --------------------------------------- + + + POTLOK: cpu time 0.2790: real time 0.2951 + SETDIJ: cpu time 3.7204: real time 3.7223 + EDDAV: cpu time 27.6952: real time 27.7154 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0791: real time 0.0791 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.7760: real time 31.8141 + + eigenvalue-minimisations : 3256 + total energy-change (2. order) :-0.3228769E-03 (-0.1689545E-03) + number of electron 761.9999972 magnetization 0.0000001 + augmentation part -15.8629677 magnetization 0.3529967 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54436.91826987 + -Hartree energ DENC = -11358.63958570 + -exchange EXHF = 2071.72633671 + -V(xc)+E(xc) XCENC = 1532.66686667 + PAW double counting = 62982.95199499 -62377.14975651 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.29453541 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -992.54399112 eV + + energy without entropy = -992.54399112 energy(sigma->0) = -992.54399112 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 15) --------------------------------------- + + + POTLOK: cpu time 0.2779: real time 0.2946 + SETDIJ: cpu time 3.7243: real time 3.7264 + EDDAV: cpu time 27.6218: real time 27.6404 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0009: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.7039: real time 31.7413 + + eigenvalue-minimisations : 3232 + total energy-change (2. order) :-0.3150014E-03 (-0.1623110E-03) + number of electron 761.9999972 magnetization 0.0000001 + augmentation part -15.8631497 magnetization 0.3528374 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54436.91826987 + -Hartree energ DENC = -11358.63866354 + -exchange EXHF = 2071.72658395 + -V(xc)+E(xc) XCENC = 1532.66648177 + PAW double counting = 62982.77306437 -62376.96651498 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.29994583 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -992.54430612 eV + + energy without entropy = -992.54430612 energy(sigma->0) = -992.54430612 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 16) --------------------------------------- + + + POTLOK: cpu time 0.2780: real time 0.2955 + SETDIJ: cpu time 3.7254: real time 3.7274 + EDDAV: cpu time 27.4260: real time 27.4459 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.5077: real time 31.5472 + + eigenvalue-minimisations : 3104 + total energy-change (2. order) :-0.3095430E-03 (-0.1584629E-03) + number of electron 761.9999972 magnetization 0.0000001 + augmentation part -15.8632321 magnetization 0.3526910 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54436.91826987 + -Hartree energ DENC = -11358.63551456 + -exchange EXHF = 2071.72657618 + -V(xc)+E(xc) XCENC = 1532.66616382 + PAW double counting = 62982.66091954 -62376.85147539 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.30597339 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -992.54461566 eV + + energy without entropy = -992.54461566 energy(sigma->0) = -992.54461566 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 17) --------------------------------------- + + + POTLOK: cpu time 0.2804: real time 0.2957 + SETDIJ: cpu time 3.7428: real time 3.7441 + EDDAV: cpu time 26.9367: real time 26.9547 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0784: real time 0.0784 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.0403: real time 31.0749 + + eigenvalue-minimisations : 2720 + total energy-change (2. order) :-0.3056344E-03 (-0.1559540E-03) + number of electron 761.9999972 magnetization 0.0000001 + augmentation part -15.8632977 magnetization 0.3525565 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54436.91826987 + -Hartree energ DENC = -11358.63342592 + -exchange EXHF = 2071.72662979 + -V(xc)+E(xc) XCENC = 1532.66599504 + PAW double counting = 62982.57562672 -62376.76426307 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.31017198 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -992.54492130 eV + + energy without entropy = -992.54492130 energy(sigma->0) = -992.54492130 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 18) --------------------------------------- + + + POTLOK: cpu time 0.2938: real time 0.2944 + SETDIJ: cpu time 3.7802: real time 3.7816 + EDDAV: cpu time 26.8498: real time 26.8693 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0781: real time 0.0781 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.0039: real time 31.0254 + + eigenvalue-minimisations : 2624 + total energy-change (2. order) :-0.3027005E-03 (-0.1543985E-03) + number of electron 761.9999972 magnetization 0.0000001 + augmentation part -15.8633201 magnetization 0.3524183 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54436.91826987 + -Hartree energ DENC = -11358.63139485 + -exchange EXHF = 2071.72667303 + -V(xc)+E(xc) XCENC = 1532.66588511 + PAW double counting = 62982.52127649 -62376.70861693 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.31373498 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -992.54522400 eV + + energy without entropy = -992.54522400 energy(sigma->0) = -992.54522400 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 19) --------------------------------------- + + + POTLOK: cpu time 0.2802: real time 0.2961 + SETDIJ: cpu time 3.7164: real time 3.7178 + EDDAV: cpu time 26.7036: real time 26.7228 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0791: real time 0.0792 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.7814: real time 30.8179 + + eigenvalue-minimisations : 2576 + total energy-change (2. order) :-0.3004001E-03 (-0.1531346E-03) + number of electron 761.9999972 magnetization 0.0000001 + augmentation part -15.8633398 magnetization 0.3522910 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54436.91826987 + -Hartree energ DENC = -11358.62997610 + -exchange EXHF = 2071.72668800 + -V(xc)+E(xc) XCENC = 1532.66582942 + PAW double counting = 62982.48300660 -62376.66950361 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.31625685 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -992.54552440 eV + + energy without entropy = -992.54552440 energy(sigma->0) = -992.54552440 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 20) --------------------------------------- + + + POTLOK: cpu time 0.2774: real time 0.2955 + SETDIJ: cpu time 3.7224: real time 3.7245 + EDDAV: cpu time 26.6418: real time 26.6620 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0782: real time 0.0782 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.7219: real time 30.7621 + + eigenvalue-minimisations : 2520 + total energy-change (2. order) :-0.2984550E-03 (-0.1521421E-03) + number of electron 761.9999972 magnetization 0.0000001 + augmentation part -15.8633427 magnetization 0.3521565 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54436.91826987 + -Hartree energ DENC = -11358.62883607 + -exchange EXHF = 2071.72671947 + -V(xc)+E(xc) XCENC = 1532.66580659 + PAW double counting = 62982.45851704 -62376.64443961 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.31827840 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -992.54582285 eV + + energy without entropy = -992.54582285 energy(sigma->0) = -992.54582285 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 21) --------------------------------------- + + + POTLOK: cpu time 0.2808: real time 0.2953 + SETDIJ: cpu time 3.7178: real time 3.7196 + EDDAV: cpu time 26.5499: real time 26.5695 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0781: real time 0.0781 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.6286: real time 30.6645 + + eigenvalue-minimisations : 2456 + total energy-change (2. order) :-0.2966865E-03 (-0.1511740E-03) + number of electron 761.9999972 magnetization 0.0000001 + augmentation part -15.8633512 magnetization 0.3520262 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54436.91826987 + -Hartree energ DENC = -11358.62809452 + -exchange EXHF = 2071.72676706 + -V(xc)+E(xc) XCENC = 1532.66581394 + PAW double counting = 62982.44303057 -62376.62856956 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.31975516 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -992.54611954 eV + + energy without entropy = -992.54611954 energy(sigma->0) = -992.54611954 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 22) --------------------------------------- + + + POTLOK: cpu time 0.2840: real time 0.2963 + SETDIJ: cpu time 3.7208: real time 3.7227 + EDDAV: cpu time 26.5386: real time 26.5573 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0791: real time 0.0791 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.6247: real time 30.6576 + + eigenvalue-minimisations : 2432 + total energy-change (2. order) :-0.2950048E-03 (-0.1503179E-03) + number of electron 761.9999972 magnetization 0.0000001 + augmentation part -15.8633404 magnetization 0.3519118 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54436.91826987 + -Hartree energ DENC = -11358.62762704 + -exchange EXHF = 2071.72679668 + -V(xc)+E(xc) XCENC = 1532.66583049 + PAW double counting = 62982.43525975 -62376.62051654 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.32084600 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -992.54641454 eV + + energy without entropy = -992.54641454 energy(sigma->0) = -992.54641454 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 23) --------------------------------------- + + + POTLOK: cpu time 0.2953: real time 0.2959 + SETDIJ: cpu time 3.7282: real time 3.7296 + EDDAV: cpu time 26.4837: real time 26.5022 + DOS: cpu time 0.0013: real time 0.0012 + CHARGE: cpu time 0.0779: real time 0.0779 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.5871: real time 30.6076 + + eigenvalue-minimisations : 2368 + total energy-change (2. order) :-0.2934580E-03 (-0.1495280E-03) + number of electron 761.9999972 magnetization 0.0000001 + augmentation part -15.8633290 magnetization 0.3517869 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54436.91826987 + -Hartree energ DENC = -11358.62733416 + -exchange EXHF = 2071.72681446 + -V(xc)+E(xc) XCENC = 1532.66586131 + PAW double counting = 62982.43192708 -62376.61700117 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.32166365 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -992.54670800 eV + + energy without entropy = -992.54670800 energy(sigma->0) = -992.54670800 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 24) --------------------------------------- + + + POTLOK: cpu time 0.2780: real time 0.2958 + SETDIJ: cpu time 3.7170: real time 3.7191 + EDDAV: cpu time 26.4664: real time 26.4848 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.5411: real time 30.5794 + + eigenvalue-minimisations : 2392 + total energy-change (2. order) :-0.2919023E-03 (-0.1486791E-03) + number of electron 761.9999972 magnetization 0.0000001 + augmentation part -15.8633217 magnetization 0.3516702 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54436.91826987 + -Hartree energ DENC = -11358.62729428 + -exchange EXHF = 2071.72685751 + -V(xc)+E(xc) XCENC = 1532.66590097 + PAW double counting = 62982.43238327 -62376.61732666 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.32220885 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -992.54699990 eV + + energy without entropy = -992.54699990 energy(sigma->0) = -992.54699990 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 25) --------------------------------------- + + + POTLOK: cpu time 0.2952: real time 0.2961 + SETDIJ: cpu time 3.7224: real time 3.7239 + EDDAV: cpu time 26.4450: real time 26.4620 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.5420: real time 30.5614 + + eigenvalue-minimisations : 2360 + total energy-change (2. order) :-0.2903899E-03 (-0.1479149E-03) + number of electron 761.9999972 magnetization 0.0000001 + augmentation part -15.8633146 magnetization 0.3515486 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54436.91826987 + -Hartree energ DENC = -11358.62745865 + -exchange EXHF = 2071.72690586 + -V(xc)+E(xc) XCENC = 1532.66594871 + PAW double counting = 62982.43492143 -62376.61976904 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.32252675 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -992.54729029 eV + + energy without entropy = -992.54729029 energy(sigma->0) = -992.54729029 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 26) --------------------------------------- + + + POTLOK: cpu time 0.2795: real time 0.2959 + SETDIJ: cpu time 3.7182: real time 3.7203 + EDDAV: cpu time 26.4567: real time 26.4755 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0805: real time 0.0805 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.5369: real time 30.5743 + + eigenvalue-minimisations : 2384 + total energy-change (2. order) :-0.2888752E-03 (-0.1470976E-03) + number of electron 761.9999972 magnetization 0.0000001 + augmentation part -15.8633151 magnetization 0.3514260 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54436.91826987 + -Hartree energ DENC = -11358.62775473 + -exchange EXHF = 2071.72694291 + -V(xc)+E(xc) XCENC = 1532.66599590 + PAW double counting = 62982.43937751 -62376.62414259 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.32268630 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -992.54757917 eV + + energy without entropy = -992.54757917 energy(sigma->0) = -992.54757917 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 27) --------------------------------------- + + + POTLOK: cpu time 0.2780: real time 0.2938 + SETDIJ: cpu time 3.7244: real time 3.7263 + EDDAV: cpu time 26.4628: real time 26.4799 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0782: real time 0.0782 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.5457: real time 30.5806 + + eigenvalue-minimisations : 2336 + total energy-change (2. order) :-0.2873503E-03 (-0.1463296E-03) + number of electron 761.9999972 magnetization 0.0000001 + augmentation part -15.8633113 magnetization 0.3513063 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54436.91826987 + -Hartree energ DENC = -11358.62824159 + -exchange EXHF = 2071.72701124 + -V(xc)+E(xc) XCENC = 1532.66604921 + PAW double counting = 62982.44428048 -62376.62896456 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.32268944 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -992.54786652 eV + + energy without entropy = -992.54786652 energy(sigma->0) = -992.54786652 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 28) --------------------------------------- + + + POTLOK: cpu time 0.2781: real time 0.2965 + SETDIJ: cpu time 3.7202: real time 3.7222 + EDDAV: cpu time 26.5452: real time 26.5644 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0794: real time 0.0794 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.6249: real time 30.6646 + + eigenvalue-minimisations : 2384 + total energy-change (2. order) :-0.2858551E-03 (-0.1455346E-03) + number of electron 761.9999972 magnetization 0.0000001 + augmentation part -15.8633034 magnetization 0.3511884 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54436.91826987 + -Hartree energ DENC = -11358.62880190 + -exchange EXHF = 2071.72705791 + -V(xc)+E(xc) XCENC = 1532.66609814 + PAW double counting = 62982.44997916 -62376.63458045 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.32259336 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -992.54815238 eV + + energy without entropy = -992.54815238 energy(sigma->0) = -992.54815238 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 29) --------------------------------------- + + + POTLOK: cpu time 0.2949: real time 0.2950 + SETDIJ: cpu time 3.7219: real time 3.7236 + EDDAV: cpu time 26.4837: real time 26.5002 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0792: real time 0.0792 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.5820: real time 30.6003 + + eigenvalue-minimisations : 2328 + total energy-change (2. order) :-0.2842779E-03 (-0.1447172E-03) + number of electron 761.9999972 magnetization 0.0000001 + augmentation part -15.8632996 magnetization 0.3510670 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54436.91826987 + -Hartree energ DENC = -11358.62945362 + -exchange EXHF = 2071.72711022 + -V(xc)+E(xc) XCENC = 1532.66615330 + PAW double counting = 62982.45563391 -62376.64016729 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.32240131 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -992.54843665 eV + + energy without entropy = -992.54843665 energy(sigma->0) = -992.54843665 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 30) --------------------------------------- + + + POTLOK: cpu time 0.2926: real time 0.2931 + SETDIJ: cpu time 3.7183: real time 3.7197 + EDDAV: cpu time 26.4627: real time 26.4813 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0791: real time 0.0791 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.5549: real time 30.5754 + + eigenvalue-minimisations : 2344 + total energy-change (2. order) :-0.2826774E-03 (-0.1438762E-03) + number of electron 761.9999972 magnetization 0.0000001 + augmentation part -15.8632949 magnetization 0.3509505 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54436.91826987 + -Hartree energ DENC = -11358.63017845 + -exchange EXHF = 2071.72716633 + -V(xc)+E(xc) XCENC = 1532.66620563 + PAW double counting = 62982.46211686 -62376.64658055 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.32213728 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -992.54871933 eV + + energy without entropy = -992.54871933 energy(sigma->0) = -992.54871933 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 31) --------------------------------------- + + + POTLOK: cpu time 0.2796: real time 0.2953 + SETDIJ: cpu time 3.7333: real time 3.7351 + EDDAV: cpu time 26.5041: real time 26.5205 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0008: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 30.5969: real time 30.6309 + + eigenvalue-minimisations : 2328 + total energy-change (2. order) :-0.2810728E-03 (-0.1430519E-03) + number of electron 761.9999972 magnetization 0.0000001 + augmentation part -15.8632911 magnetization 0.3508302 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54436.91826987 + -Hartree energ DENC = -11358.63098455 + -exchange EXHF = 2071.72722547 + -V(xc)+E(xc) XCENC = 1532.66626170 + PAW double counting = 62982.46860592 -62376.65300658 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.32179049 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -992.54900040 eV + + energy without entropy = -992.54900040 energy(sigma->0) = -992.54900040 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 32) --------------------------------------- + + + POTLOK: cpu time 0.2958: real time 0.2959 + SETDIJ: cpu time 3.7162: real time 3.7181 + EDDAV: cpu time 26.4324: real time 26.4510 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.5236: real time 30.5443 + + eigenvalue-minimisations : 2344 + total energy-change (2. order) :-0.2794525E-03 (-0.1422139E-03) + number of electron 761.9999972 magnetization 0.0000001 + augmentation part -15.8632857 magnetization 0.3507151 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54436.91826987 + -Hartree energ DENC = -11358.63184073 + -exchange EXHF = 2071.72728159 + -V(xc)+E(xc) XCENC = 1532.66631415 + PAW double counting = 62982.47533683 -62376.65966431 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.32139551 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -992.54927986 eV + + energy without entropy = -992.54927986 energy(sigma->0) = -992.54927986 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 33) --------------------------------------- + + + POTLOK: cpu time 0.2797: real time 0.2942 + SETDIJ: cpu time 3.7277: real time 3.7296 + EDDAV: cpu time 26.4707: real time 26.4900 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0787: real time 0.0787 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.5590: real time 30.5946 + + eigenvalue-minimisations : 2360 + total energy-change (2. order) :-0.2777737E-03 (-0.1413341E-03) + number of electron 761.9999972 magnetization 0.0000001 + augmentation part -15.8632826 magnetization 0.3505945 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54436.91826987 + -Hartree energ DENC = -11358.63277457 + -exchange EXHF = 2071.72735104 + -V(xc)+E(xc) XCENC = 1532.66637429 + PAW double counting = 62982.48248122 -62376.66674486 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.32093288 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -992.54955763 eV + + energy without entropy = -992.54955763 energy(sigma->0) = -992.54955763 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 34) --------------------------------------- + + + POTLOK: cpu time 0.2777: real time 0.2949 + SETDIJ: cpu time 3.7175: real time 3.7194 + EDDAV: cpu time 26.4296: real time 26.4472 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0786: real time 0.0786 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.5055: real time 30.5422 + + eigenvalue-minimisations : 2360 + total energy-change (2. order) :-0.2760663E-03 (-0.1404525E-03) + number of electron 761.9999972 magnetization 0.0000001 + augmentation part -15.8632710 magnetization 0.3504855 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54436.91826987 + -Hartree energ DENC = -11358.63367291 + -exchange EXHF = 2071.72739948 + -V(xc)+E(xc) XCENC = 1532.66642481 + PAW double counting = 62982.48942222 -62376.67361662 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.32047881 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -992.54983370 eV + + energy without entropy = -992.54983370 energy(sigma->0) = -992.54983370 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 35) --------------------------------------- + + + POTLOK: cpu time 0.2963: real time 0.2969 + SETDIJ: cpu time 3.7171: real time 3.7184 + EDDAV: cpu time 26.3821: real time 26.4002 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0784: real time 0.0784 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.4761: real time 30.4961 + + eigenvalue-minimisations : 2304 + total energy-change (2. order) :-0.2743539E-03 (-0.1395863E-03) + number of electron 761.9999972 magnetization 0.0000001 + augmentation part -15.8632687 magnetization 0.3503639 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54436.91826987 + -Hartree energ DENC = -11358.63462448 + -exchange EXHF = 2071.72745966 + -V(xc)+E(xc) XCENC = 1532.66648694 + PAW double counting = 62982.49580255 -62376.67994983 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.31997102 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -992.55010805 eV + + energy without entropy = -992.55010805 energy(sigma->0) = -992.55010805 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 36) --------------------------------------- + + + POTLOK: cpu time 0.2803: real time 0.2960 + SETDIJ: cpu time 3.7202: real time 3.7219 + EDDAV: cpu time 26.5712: real time 26.5892 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0789: real time 0.0795 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.6529: real time 30.6889 + + eigenvalue-minimisations : 2328 + total energy-change (2. order) :-0.2725940E-03 (-0.1386503E-03) + number of electron 761.9999972 magnetization 0.0000001 + augmentation part -15.8632602 magnetization 0.3502517 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54436.91826987 + -Hartree energ DENC = -11358.63558271 + -exchange EXHF = 2071.72751605 + -V(xc)+E(xc) XCENC = 1532.66653796 + PAW double counting = 62982.50253159 -62376.68661432 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.31945735 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -992.55038064 eV + + energy without entropy = -992.55038064 energy(sigma->0) = -992.55038064 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 37) --------------------------------------- + + + POTLOK: cpu time 0.2955: real time 0.2957 + SETDIJ: cpu time 3.7248: real time 3.7267 + EDDAV: cpu time 26.4334: real time 26.4515 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0794: real time 0.0794 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.5353: real time 30.5554 + + eigenvalue-minimisations : 2320 + total energy-change (2. order) :-0.2708033E-03 (-0.1377487E-03) + number of electron 761.9999972 magnetization 0.0000001 + augmentation part -15.8632579 magnetization 0.3501339 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54436.91826987 + -Hartree energ DENC = -11358.63665000 + -exchange EXHF = 2071.72758694 + -V(xc)+E(xc) XCENC = 1532.66660031 + PAW double counting = 62982.50968036 -62376.69371867 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.31883852 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -992.55065145 eV + + energy without entropy = -992.55065145 energy(sigma->0) = -992.55065145 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 38) --------------------------------------- + + + POTLOK: cpu time 0.2778: real time 0.2945 + SETDIJ: cpu time 3.7196: real time 3.7215 + EDDAV: cpu time 26.4692: real time 26.4871 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0803: real time 0.0803 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.5489: real time 30.5855 + + eigenvalue-minimisations : 2352 + total energy-change (2. order) :-0.2690272E-03 (-0.1368418E-03) + number of electron 761.9999972 magnetization 0.0000001 + augmentation part -15.8632510 magnetization 0.3500221 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54436.91826987 + -Hartree energ DENC = -11358.63763634 + -exchange EXHF = 2071.72763736 + -V(xc)+E(xc) XCENC = 1532.66665295 + PAW double counting = 62982.51676940 -62376.70074071 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.31829127 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -992.55092047 eV + + energy without entropy = -992.55092047 energy(sigma->0) = -992.55092047 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 39) --------------------------------------- + + + POTLOK: cpu time 0.2817: real time 0.2942 + SETDIJ: cpu time 3.7234: real time 3.7252 + EDDAV: cpu time 26.4191: real time 26.4370 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0782: real time 0.0782 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 30.5045: real time 30.5367 + + eigenvalue-minimisations : 2288 + total energy-change (2. order) :-0.2671839E-03 (-0.1358708E-03) + number of electron 761.9999972 magnetization 0.0000001 + augmentation part -15.8632461 magnetization 0.3499055 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54436.91826987 + -Hartree energ DENC = -11358.63865920 + -exchange EXHF = 2071.72770385 + -V(xc)+E(xc) XCENC = 1532.66671453 + PAW double counting = 62982.52351018 -62376.70743352 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.31771163 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -992.55118766 eV + + energy without entropy = -992.55118766 energy(sigma->0) = 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The forces and other quantities evaluated | +| might not be reliable so examine the results carefully. If you find | +| spurious results, we suggest increasing NELM, if you were close to | +| convergence or switching to a different ALGO or adjusting the | +| density mixing parameters otherwise. | +| | + ----------------------------------------------------------------------------- + + + optimized coefficients for linear combined projectors, energy window -33.66 11.04 + species Ce NT= 1 L= 0 0.990 -0.096 + species Ce NT= 1 L= 1 0.969 0.000 + species Ce NT= 1 L= 2 0.726 -0.776 + species Ce NT= 1 L= 3 0.966 0.973 + species O NT= 2 L= 0 0.901 -0.969 + species O NT= 2 L= 1 0.851 -0.934 + + + + total charge + +# of ion s p d f tot +-------------------------------------------------- + 1 2.037 5.847 1.028 0.819 9.731 + 2 2.022 5.824 0.874 0.750 9.470 + 3 2.037 5.838 0.991 0.815 9.681 + 4 2.039 5.845 1.034 0.828 9.746 + 5 2.044 5.854 1.050 0.840 9.786 + 6 2.042 5.846 1.043 0.835 9.766 + 7 2.026 5.824 0.887 0.780 9.517 + 8 2.043 5.840 1.078 0.869 9.831 + 9 2.110 5.737 1.802 1.502 11.152 + 10 2.051 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1.006314 -2.112664 + 4.00423 9.53042 6.83308 0.967957 -2.639165 -2.914274 + 1.20791 4.12388 9.28098 0.110134 0.034127 0.756563 + 4.15651 6.73442 9.64496 -1.393257 1.134701 -0.788906 + 6.64742 9.76677 9.32127 1.107228 -2.264761 0.343453 + 1.61537 9.61369 9.35755 -2.626150 -2.592676 2.259818 + ----------------------------------------------------------------------------------- + total drift: -0.003585 -0.050891 -0.012738 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -992.55145299 eV + + energy without entropy= -992.55145299 energy(sigma->0) = -992.55145299 + + d Force = 0.1082264E+01[ 0.576E+00, 0.159E+01] d Energy = 0.1094969E+01-0.127E-01 + d Force = 0.9810252E+02[ 0.873E+02, 0.109E+03] d Ewald = 0.9821900E+02-0.116E+00 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9882: real time 3.9901 + + +-------------------------------------------------------------------------------------------------------- + + + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0279: real time 0.1074 + FEWALD: cpu time 0.0044: real time 0.0044 + + real space projection operators: + total allocation : 64545.94 KBytes + max/ min on nodes : 4825.50 3672.75 + + ORTHCH: cpu time 0.2140: real time 0.2147 + LOOP+: cpu time 1309.5808: real time 1310.9479 + + +--------------------------------------- Ionic step 9 ------------------------------------------- + + + + +--------------------------------------- Iteration 9( 1) --------------------------------------- + + + POTLOK: cpu time 0.2668: real time 0.2668 + SETDIJ: cpu time 3.7612: real time 3.7630 + EDDAV: cpu time 26.6249: real time 26.6419 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0825: real time 0.0825 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 30.7377: real time 30.7566 + + eigenvalue-minimisations : 2480 + total energy-change (2. order) : 0.2138525E+03 (-0.8658996E+03) + number of electron 761.9999983 magnetization -0.0000001 + augmentation part -12.2024669 magnetization 0.0263325 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54534.15096030 + -Hartree energ DENC = -11240.83990421 + -exchange EXHF = 2055.27094133 + -V(xc)+E(xc) XCENC = 1529.70922626 + PAW double counting = 62982.53808281 -62376.72190079 + entropy T*S EENTRO = -0.11207582 + eigenvalues EBANDS = -4488.50502950 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -778.69866223 eV + + energy without entropy = -778.58658641 energy(sigma->0) = -778.64262432 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 2) --------------------------------------- + + + POTLOK: cpu time 0.2824: real time 0.2977 + SETDIJ: cpu time 3.7264: real time 3.7277 + EDDAV: cpu time 28.5674: real time 28.5866 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0781: real time 0.0781 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.6564: real time 32.6922 + + eigenvalue-minimisations : 3216 + total energy-change (2. order) :-0.2080663E+03 (-0.1644751E+03) + number of electron 761.9999990 magnetization -0.0000001 + augmentation part -13.8184425 magnetization -0.0254603 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54534.15096030 + -Hartree energ DENC = -11090.11412378 + -exchange EXHF = 2023.79920312 + -V(xc)+E(xc) XCENC = 1519.21231978 + PAW double counting = 64170.96942768 -63577.11620132 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4793.47759311 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -986.76496993 eV + + energy without entropy = -986.76496993 energy(sigma->0) = -986.76496993 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 3) --------------------------------------- + + + POTLOK: cpu time 0.2776: real time 0.2957 + SETDIJ: cpu time 3.7234: real time 3.7254 + EDDAV: cpu time 27.1767: real time 27.1955 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0781: real time 0.0781 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.2580: real time 31.2970 + + eigenvalue-minimisations : 2880 + total energy-change (2. order) :-0.2529463E+02 (-0.2830364E+02) + number of electron 761.9999993 magnetization 0.0000000 + augmentation part -14.4432130 magnetization -0.0117538 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54534.15096030 + -Hartree energ DENC = -11207.75629817 + -exchange EXHF = 2081.88450755 + -V(xc)+E(xc) XCENC = 1528.26200862 + PAW double counting = 63944.81214170 -63349.20588747 + entropy T*S EENTRO = -0.03041450 + eigenvalues EBANDS = -4769.98765586 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1012.05960042 eV + + energy without entropy = -1012.02918592 energy(sigma->0) = -1012.04439317 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 4) --------------------------------------- + + + POTLOK: cpu time 0.2799: real time 0.2964 + SETDIJ: cpu time 3.7257: real time 3.7271 + EDDAV: cpu time 27.8647: real time 27.8848 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0829: real time 0.0829 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.9558: real time 31.9939 + + eigenvalue-minimisations : 3160 + total energy-change (2. order) : 0.1024908E+02 (-0.1033222E+02) + number of electron 761.9999995 magnetization 0.0000000 + augmentation part -14.5362670 magnetization 0.0060629 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54534.15096030 + -Hartree energ DENC = -11290.73354829 + -exchange EXHF = 2083.38853105 + -V(xc)+E(xc) XCENC = 1533.20965954 + PAW double counting = 63576.44582163 -62977.66080941 + entropy T*S EENTRO = -0.05545023 + eigenvalues EBANDS = -4686.36672613 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1001.81052415 eV + + energy without entropy = -1001.75507392 energy(sigma->0) = -1001.78279903 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 5) --------------------------------------- + + + POTLOK: cpu time 0.2795: real time 0.2962 + SETDIJ: cpu time 3.7224: real time 3.7237 + EDDAV: cpu time 28.1766: real time 28.1958 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0795: real time 0.0800 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.2605: real time 32.2981 + + eigenvalue-minimisations : 3200 + total energy-change (2. order) :-0.5029682E+01 (-0.1662436E+02) + number of electron 761.9999999 magnetization -0.0000001 + augmentation part -12.1480969 magnetization -0.2780837 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54534.15096030 + -Hartree energ DENC = -11299.32024650 + -exchange EXHF = 2069.20482811 + -V(xc)+E(xc) XCENC = 1532.79097221 + PAW double counting = 63236.82523210 -62637.09501613 + entropy T*S EENTRO = -0.00241515 + eigenvalues EBANDS = -4669.20555876 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1006.84020642 eV + + energy without entropy = -1006.83779127 energy(sigma->0) = -1006.83899884 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 6) --------------------------------------- + + + POTLOK: cpu time 0.2951: real time 0.2952 + SETDIJ: cpu time 3.8031: real time 3.8049 + EDDAV: cpu time 26.8785: real time 26.8970 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0796: real time 0.0796 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.0585: real time 31.0790 + + eigenvalue-minimisations : 2648 + total energy-change (2. order) :-0.1696411E+02 (-0.1439322E+03) + number of electron 761.9999998 magnetization 0.0000000 + augmentation part -13.9357123 magnetization 0.0477927 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54534.15096030 + -Hartree energ DENC = -11277.47197124 + -exchange EXHF = 2061.40762049 + -V(xc)+E(xc) XCENC = 1530.90490646 + PAW double counting = 63123.69329819 -62538.34322765 + entropy T*S EENTRO = -0.01385685 + eigenvalues EBANDS = -4683.94308153 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1023.80431444 eV + + energy without entropy = -1023.79045759 energy(sigma->0) = -1023.79738601 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 7) --------------------------------------- + + + POTLOK: cpu time 0.2789: real time 0.2943 + SETDIJ: cpu time 3.7231: real time 3.7249 + EDDAV: cpu time 27.2666: real time 27.2860 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0793: real time 0.0793 + MIXING: cpu time 0.0009: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.3505: real time 31.3870 + + eigenvalue-minimisations : 2856 + total energy-change (2. order) :-0.8524435E+00 (-0.2535189E+02) + number of electron 761.9999998 magnetization -0.0000000 + augmentation part -14.5769922 magnetization 0.0033169 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54534.15096030 + -Hartree energ DENC = -11260.70956127 + -exchange EXHF = 2065.72173977 + -V(xc)+E(xc) XCENC = 1530.55165230 + PAW double counting = 62972.92893725 -62382.05064277 + entropy T*S EENTRO = -0.05085067 + eigenvalues EBANDS = -4711.01003022 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1024.65675792 eV + + energy without entropy = -1024.60590725 energy(sigma->0) = -1024.63133258 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 8) --------------------------------------- + + + POTLOK: cpu time 0.2794: real time 0.2946 + SETDIJ: cpu time 3.7266: real time 3.7284 + EDDAV: cpu time 27.9295: real time 27.9483 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0808: real time 0.0808 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.0189: real time 32.0548 + + eigenvalue-minimisations : 3008 + total energy-change (2. order) : 0.2157123E+02 (-0.1304965E+02) + number of electron 761.9999998 magnetization 0.0000000 + augmentation part -14.9055530 magnetization -0.0117385 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54534.15096030 + -Hartree energ DENC = -11286.20887006 + -exchange EXHF = 2074.21128901 + -V(xc)+E(xc) XCENC = 1532.45697267 + PAW double counting = 62852.54582727 -62256.29246102 + entropy T*S EENTRO = -0.05836153 + eigenvalues EBANDS = -4679.70192570 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1003.08553168 eV + + energy without entropy = -1003.02717014 energy(sigma->0) = -1003.05635091 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 9) --------------------------------------- + + + POTLOK: cpu time 0.2785: real time 0.2938 + SETDIJ: cpu time 3.7190: real time 3.7210 + EDDAV: cpu time 28.2832: real time 28.3047 + DOS: cpu time 0.0016: real time 0.0015 + CHARGE: cpu time 0.0792: real time 0.0792 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.3624: real time 32.4012 + + eigenvalue-minimisations : 3192 + total energy-change (2. order) :-0.7758411E+01 (-0.1869033E+02) + number of electron 762.0000001 magnetization -0.0000000 + augmentation part -11.0808881 magnetization 0.0001904 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54534.15096030 + -Hartree energ DENC = -11299.77473177 + -exchange EXHF = 2071.88549849 + -V(xc)+E(xc) XCENC = 1533.22756735 + PAW double counting = 62751.10952499 -62151.79772980 + entropy T*S EENTRO = -0.02442602 + eigenvalues EBANDS = -4675.43164389 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1010.84394296 eV + + energy without entropy = -1010.81951694 energy(sigma->0) = -1010.83172995 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 10) --------------------------------------- + + + POTLOK: cpu time 0.2800: real time 0.2939 + SETDIJ: cpu time 3.8207: real time 3.8223 + EDDAV: cpu time 27.2624: real time 27.2797 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0794: real time 0.0794 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.4448: real time 31.4778 + + eigenvalue-minimisations : 2944 + total energy-change (2. order) :-0.3800211E+02 (-0.2408379E+03) + number of electron 762.0000000 magnetization 0.0000002 + augmentation part -8.2300305 magnetization 0.3362759 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54534.15096030 + -Hartree energ DENC = -11296.93256322 + -exchange EXHF = 2064.37580388 + -V(xc)+E(xc) XCENC = 1531.63510860 + PAW double counting = 62863.65670232 -62288.39007361 + entropy T*S EENTRO = -0.06025288 + eigenvalues EBANDS = -4683.09277898 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1048.84605618 eV + + energy without entropy = -1048.78580330 energy(sigma->0) = -1048.81592974 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 11) --------------------------------------- + + + POTLOK: cpu time 0.2943: real time 0.2944 + SETDIJ: cpu time 3.8367: real time 3.8386 + EDDAV: cpu time 27.2170: real time 27.2363 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0798: real time 0.0798 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.4302: real time 31.4514 + + eigenvalue-minimisations : 2880 + total energy-change (2. order) :-0.5357329E+02 (-0.3307267E+03) + number of electron 761.9999999 magnetization 0.0000001 + augmentation part -7.2466402 magnetization 0.2438111 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54534.15096030 + -Hartree energ DENC = -11303.85110193 + -exchange EXHF = 2053.82595079 + -V(xc)+E(xc) XCENC = 1529.78367460 + PAW double counting = 62910.70957253 -62348.28065189 + entropy T*S EENTRO = -0.04177595 + eigenvalues EBANDS = -4704.52701257 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1102.41934672 eV + + energy without entropy = -1102.37757077 energy(sigma->0) = -1102.39845874 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 12) --------------------------------------- + + + POTLOK: cpu time 0.2802: real time 0.2962 + SETDIJ: cpu time 3.7960: real time 3.7974 + EDDAV: cpu time 27.3438: real time 27.3639 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0801: real time 0.0801 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.5023: real time 31.5398 + + eigenvalue-minimisations : 2616 + total energy-change (2. order) : 0.8683310E+02 (-0.1007300E+03) + number of electron 761.9999998 magnetization 0.0000001 + augmentation part -15.0350913 magnetization 0.0936005 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54534.15096030 + -Hartree energ DENC = -11332.96071106 + -exchange EXHF = 2058.04619077 + -V(xc)+E(xc) XCENC = 1529.89015666 + PAW double counting = 62865.21435383 -62296.33868908 + entropy T*S EENTRO = -0.00025273 + eigenvalues EBANDS = -4599.39928994 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1015.58624385 eV + + energy without entropy = -1015.58599112 energy(sigma->0) = -1015.58611749 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 13) --------------------------------------- + + + POTLOK: cpu time 0.2955: real time 0.2957 + SETDIJ: cpu time 3.7187: real time 3.7206 + EDDAV: cpu time 27.8585: real time 27.8783 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0781: real time 0.0781 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.9531: real time 31.9749 + + eigenvalue-minimisations : 3136 + total energy-change (2. order) :-0.9817529E+01 (-0.3762424E+02) + number of electron 762.0000001 magnetization 0.0000001 + augmentation part -8.3156378 magnetization -0.1253265 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54534.15096030 + -Hartree energ DENC = -11321.87192710 + -exchange EXHF = 2077.94421597 + -V(xc)+E(xc) XCENC = 1533.22275613 + PAW double counting = 62872.03301938 -62285.30391085 + entropy T*S EENTRO = -0.01234342 + eigenvalues EBANDS = -4661.37758058 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1025.40377278 eV + + energy without entropy = -1025.39142936 energy(sigma->0) = -1025.39760107 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 14) --------------------------------------- + + + POTLOK: cpu time 0.2803: real time 0.2960 + SETDIJ: cpu time 3.8095: real time 3.8115 + EDDAV: cpu time 26.8921: real time 26.9100 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.0621: real time 31.0977 + + eigenvalue-minimisations : 2592 + total energy-change (2. order) :-0.1004068E+03 (-0.5152976E+03) + number of electron 762.0000000 magnetization 0.0000001 + augmentation part -1.6552648 magnetization 0.1022313 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54534.15096030 + -Hartree energ DENC = -11327.55684923 + -exchange EXHF = 2060.16763495 + -V(xc)+E(xc) XCENC = 1532.15839394 + PAW double counting = 63181.96467283 -62636.69603753 + entropy T*S EENTRO = -0.01682520 + eigenvalues EBANDS = -4695.79355743 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1125.81056996 eV + + energy without entropy = -1125.79374476 energy(sigma->0) = -1125.80215736 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 15) --------------------------------------- + + + POTLOK: cpu time 0.2799: real time 0.2960 + SETDIJ: cpu time 3.8486: real time 3.8504 + EDDAV: cpu time 27.0784: real time 27.0960 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0787: real time 0.0787 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.2882: real time 31.3238 + + eigenvalue-minimisations : 2752 + total energy-change (2. order) : 0.9959239E-01 (-0.4752295E+03) + number of electron 761.9999999 magnetization 0.0000000 + augmentation part -5.5283255 magnetization 0.4679664 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54534.15096030 + -Hartree energ DENC = -11332.92664228 + -exchange EXHF = 2034.96575315 + -V(xc)+E(xc) XCENC = 1527.12813877 + PAW double counting = 63216.55878095 -62691.42731266 + entropy T*S EENTRO = -0.03466243 + eigenvalues EBANDS = -4639.93703077 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1125.71097757 eV + + energy without entropy = -1125.67631514 energy(sigma->0) = -1125.69364635 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 16) --------------------------------------- + + + POTLOK: cpu time 0.2817: real time 0.2976 + SETDIJ: cpu time 3.8280: real time 3.8295 + EDDAV: cpu time 26.6534: real time 26.6704 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0790: real time 0.0790 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.8443: real time 30.8785 + + eigenvalue-minimisations : 2472 + total energy-change (2. order) : 0.9408234E+02 (-0.1875757E+03) + number of electron 761.9999999 magnetization 0.0000001 + augmentation part -15.0672711 magnetization 0.1310925 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54534.15096030 + -Hartree energ DENC = -11340.93953387 + -exchange EXHF = 2054.57153387 + -V(xc)+E(xc) XCENC = 1527.59378460 + PAW double counting = 63343.15519345 -62802.22006354 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4573.75154868 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1031.62863648 eV + + energy without entropy = -1031.62863648 energy(sigma->0) = -1031.62863648 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 17) --------------------------------------- + + + POTLOK: cpu time 0.2776: real time 0.2954 + SETDIJ: cpu time 3.7207: real time 3.7220 + EDDAV: cpu time 27.4758: real time 27.4947 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0799: real time 0.0799 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.5563: real time 31.5944 + + eigenvalue-minimisations : 3128 + total energy-change (2. order) : 0.9945367E+01 (-0.3401266E+02) + number of electron 762.0000001 magnetization 0.0000001 + augmentation part -11.6052008 magnetization 0.1547949 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54534.15096030 + -Hartree energ DENC = -11317.28315025 + -exchange EXHF = 2079.81119949 + -V(xc)+E(xc) XCENC = 1532.38089210 + PAW double counting = 63286.97403089 -62714.05190508 + entropy T*S EENTRO = -0.03155694 + eigenvalues EBANDS = -4649.44477714 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.68326924 eV + + energy without entropy = -1021.65171230 energy(sigma->0) = -1021.66749077 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 18) --------------------------------------- + + + POTLOK: cpu time 0.2955: real time 0.2957 + SETDIJ: cpu time 3.8175: real time 3.8193 + EDDAV: cpu time 27.5438: real time 27.5612 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0784: real time 0.0788 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.7378: real time 31.7575 + + eigenvalue-minimisations : 3152 + total energy-change (2. order) :-0.1051167E+01 (-0.1287584E+03) + number of electron 762.0000000 magnetization 0.0000000 + augmentation part -12.8534266 magnetization 0.2504672 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54534.15096030 + -Hartree energ DENC = -11299.64688351 + -exchange EXHF = 2069.64082355 + -V(xc)+E(xc) XCENC = 1533.11522533 + PAW double counting = 63095.20006859 -62525.62574624 + entropy T*S EENTRO = -0.03670410 + eigenvalues EBANDS = -4655.34321805 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1022.73443672 eV + + energy without entropy = -1022.69773263 energy(sigma->0) = -1022.71608468 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 19) --------------------------------------- + + + POTLOK: cpu time 0.2787: real time 0.2969 + SETDIJ: cpu time 3.7307: real time 3.7325 + EDDAV: cpu time 27.3612: real time 27.3793 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0879: real time 0.0879 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 31.4611: real time 31.4993 + + eigenvalue-minimisations : 3008 + total energy-change (2. order) : 0.2763122E+01 (-0.3143692E+02) + number of electron 761.9999999 magnetization 0.0000000 + augmentation part -13.4284591 magnetization 0.0714468 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54534.15096030 + -Hartree energ DENC = -11258.04469188 + -exchange EXHF = 2059.97140891 + -V(xc)+E(xc) XCENC = 1531.24061006 + PAW double counting = 62952.38268477 -62374.13468052 + entropy T*S EENTRO = -0.01587410 + eigenvalues EBANDS = -4691.33276935 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.97131442 eV + + energy without entropy = -1019.95544032 energy(sigma->0) = -1019.96337737 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 20) --------------------------------------- + + + POTLOK: cpu time 0.2784: real time 0.2959 + SETDIJ: cpu time 3.7266: real time 3.7285 + EDDAV: cpu time 27.1932: real time 27.2113 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0801: real time 0.0801 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.2807: real time 31.3182 + + eigenvalue-minimisations : 2704 + total energy-change (2. order) : 0.1739102E+02 (-0.1162139E+02) + number of electron 761.9999999 magnetization 0.0000000 + augmentation part -14.5072806 magnetization 0.0932206 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54534.15096030 + -Hartree energ DENC = -11262.26573729 + -exchange EXHF = 2067.20068995 + -V(xc)+E(xc) XCENC = 1531.46731558 + PAW double counting = 62868.78050728 -62282.40158951 + entropy T*S EENTRO = -0.05435589 + eigenvalues EBANDS = -4685.26912720 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1002.58029936 eV + + energy without entropy = -1002.52594348 energy(sigma->0) = -1002.55312142 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 21) --------------------------------------- + + + POTLOK: cpu time 0.2781: real time 0.2969 + SETDIJ: cpu time 3.7215: real time 3.7228 + EDDAV: cpu time 28.1768: real time 28.1966 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0763: real time 0.0763 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.2551: real time 32.2950 + + eigenvalue-minimisations : 3296 + total energy-change (2. order) :-0.8395132E+01 (-0.2195596E+02) + number of electron 762.0000002 magnetization 0.0000000 + augmentation part -10.6550918 magnetization 0.0153717 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54534.15096030 + -Hartree energ DENC = -11283.82077791 + -exchange EXHF = 2073.21879275 + -V(xc)+E(xc) XCENC = 1532.98661094 + PAW double counting = 62800.10345980 -62206.89615396 + entropy T*S EENTRO = -0.00469702 + eigenvalues EBANDS = -4686.52466366 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1010.97543136 eV + + energy without entropy = -1010.97073434 energy(sigma->0) = -1010.97308285 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 22) --------------------------------------- + + + POTLOK: cpu time 0.2774: real time 0.2957 + SETDIJ: cpu time 3.8169: real time 3.8189 + EDDAV: cpu time 27.1463: real time 27.1656 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0784: real time 0.0784 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.3214: real time 31.3609 + + eigenvalue-minimisations : 2832 + total energy-change (2. order) :-0.3587234E+02 (-0.2848648E+03) + number of electron 762.0000000 magnetization 0.0000000 + augmentation part -6.5099248 magnetization 0.0804315 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54534.15096030 + -Hartree energ DENC = -11291.10982612 + -exchange EXHF = 2065.24368630 + -V(xc)+E(xc) XCENC = 1531.81744695 + PAW double counting = 62890.62610931 -62321.42454145 + entropy T*S EENTRO = -0.01894368 + eigenvalues EBANDS = -4681.94370433 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1046.84777533 eV + + energy without entropy = -1046.82883165 energy(sigma->0) = -1046.83830349 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 23) --------------------------------------- + + + POTLOK: cpu time 0.2952: real time 0.2953 + SETDIJ: cpu time 3.8497: real time 3.8517 + EDDAV: cpu time 26.8962: real time 26.9158 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0807: real time 0.0807 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.1242: real time 31.1459 + + eigenvalue-minimisations : 2656 + total energy-change (2. order) :-0.4374749E+02 (-0.3434466E+03) + number of electron 761.9999999 magnetization 0.0000000 + augmentation part -7.5201912 magnetization -0.0874505 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54534.15096030 + -Hartree energ DENC = -11305.27013726 + -exchange EXHF = 2049.77864534 + -V(xc)+E(xc) XCENC = 1529.10275856 + PAW double counting = 62969.04836836 -62414.58691055 + entropy T*S EENTRO = -0.11783937 + eigenvalues EBANDS = -4678.51215170 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1090.59526894 eV + + energy without entropy = -1090.47742956 energy(sigma->0) = -1090.53634925 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 24) --------------------------------------- + + + POTLOK: cpu time 0.2818: real time 0.2955 + SETDIJ: cpu time 3.8070: real time 3.8090 + EDDAV: cpu time 27.8518: real time 27.8723 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.1073: real time 0.1073 + MIXING: cpu time 0.0012: real time 0.0012 + -------------------------------------------- + LOOP: cpu time 32.0507: real time 32.0868 + + eigenvalue-minimisations : 2688 + total energy-change (2. order) : 0.6959631E+02 (-0.1148104E+03) + number of electron 761.9999998 magnetization 0.0000000 + augmentation part -14.3703174 magnetization -0.2820675 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54534.15096030 + -Hartree energ DENC = -11330.07124768 + -exchange EXHF = 2058.52630897 + -V(xc)+E(xc) XCENC = 1529.39632823 + PAW double counting = 62919.08471983 -62354.16675529 + entropy T*S EENTRO = -0.00273676 + eigenvalues EBANDS = -4603.72757205 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.99895705 eV + + energy without entropy = -1020.99622029 energy(sigma->0) = -1020.99758867 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 25) --------------------------------------- + + + POTLOK: cpu time 0.2963: real time 0.2970 + SETDIJ: cpu time 3.7285: real time 3.7297 + EDDAV: cpu time 27.7414: real time 27.7600 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0801: real time 0.0801 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.8484: real time 31.8690 + + eigenvalue-minimisations : 3080 + total energy-change (2. order) : 0.1126896E+02 (-0.2245045E+02) + number of electron 761.9999998 magnetization 0.0000000 + augmentation part -14.5522831 magnetization -0.5287477 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54534.15096030 + -Hartree energ DENC = -11329.04337744 + -exchange EXHF = 2078.80165566 + -V(xc)+E(xc) XCENC = 1533.52691804 + PAW double counting = 62913.80621660 -62331.10436678 + entropy T*S EENTRO = -0.00000777 + eigenvalues EBANDS = -4635.67903438 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1009.72999836 eV + + energy without entropy = -1009.72999060 energy(sigma->0) = -1009.72999448 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 26) --------------------------------------- + + + POTLOK: cpu time 0.2776: real time 0.2942 + SETDIJ: cpu time 3.7291: real time 3.7309 + EDDAV: cpu time 27.6624: real time 27.6820 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0809: real time 0.0809 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.7524: real time 31.7903 + + eigenvalue-minimisations : 3224 + total energy-change (2. order) : 0.4935816E+01 (-0.9580212E+01) + number of electron 762.0000000 magnetization 0.0000001 + augmentation part -13.0736728 magnetization -0.1798168 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54534.15096030 + -Hartree energ DENC = -11291.61682213 + -exchange EXHF = 2070.24189656 + -V(xc)+E(xc) XCENC = 1533.76010629 + PAW double counting = 62773.76002790 -62184.17498776 + entropy T*S EENTRO = -0.01342968 + eigenvalues EBANDS = -4666.71297096 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1004.79418208 eV + + energy without entropy = -1004.78075240 energy(sigma->0) = -1004.78746724 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 27) --------------------------------------- + + + POTLOK: cpu time 0.2776: real time 0.2938 + SETDIJ: cpu time 3.7230: real time 3.7249 + EDDAV: cpu time 27.6169: real time 27.6362 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0832: real time 0.0832 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.7034: real time 31.7408 + + eigenvalue-minimisations : 3152 + total energy-change (2. order) : 0.2711132E+01 (-0.5454411E+02) + number of electron 762.0000000 magnetization 0.0000001 + augmentation part -13.6646502 magnetization 0.4437134 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54534.15096030 + -Hartree energ DENC = -11259.12688702 + -exchange EXHF = 2062.24231996 + -V(xc)+E(xc) XCENC = 1531.20543556 + PAW double counting = 62745.25064533 -62159.76953899 + entropy T*S EENTRO = -0.04726438 + eigenvalues EBANDS = -4681.79975804 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1002.08304988 eV + + energy without entropy = -1002.03578550 energy(sigma->0) = -1002.05941769 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 28) --------------------------------------- + + + POTLOK: cpu time 0.2810: real time 0.2994 + SETDIJ: cpu time 3.7226: real time 3.7245 + EDDAV: cpu time 27.7758: real time 27.7952 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0770: real time 0.0779 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.8585: real time 31.8991 + + eigenvalue-minimisations : 2912 + total energy-change (2. order) :-0.1207048E+02 (-0.1450663E+02) + number of electron 762.0000000 magnetization 0.0000002 + augmentation part -14.2941929 magnetization 0.3649265 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54534.15096030 + -Hartree energ DENC = -11258.67291973 + -exchange EXHF = 2063.97203316 + -V(xc)+E(xc) XCENC = 1531.24639525 + PAW double counting = 62691.58946397 -62101.80909507 + entropy T*S EENTRO = -0.00003380 + eigenvalues EBANDS = -4700.44136663 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.15352516 eV + + energy without entropy = -1014.15349136 energy(sigma->0) = -1014.15350826 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 29) --------------------------------------- + + + POTLOK: cpu time 0.2948: real time 0.2949 + SETDIJ: cpu time 3.7245: real time 3.7263 + EDDAV: cpu time 27.1225: real time 27.1414 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0804: real time 0.0805 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.2247: real time 31.2455 + + eigenvalue-minimisations : 2848 + total energy-change (2. order) : 0.1496490E+02 (-0.1350067E+02) + number of electron 762.0000000 magnetization 0.0000002 + augmentation part -13.9835974 magnetization 0.4920823 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54534.15096030 + -Hartree energ DENC = -11269.01977689 + -exchange EXHF = 2074.07615769 + -V(xc)+E(xc) XCENC = 1532.52854988 + PAW double counting = 62672.23301969 -62079.62569113 + entropy T*S EENTRO = -0.07314493 + eigenvalues EBANDS = -4689.26973263 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -999.18862063 eV + + energy without entropy = -999.11547570 energy(sigma->0) = -999.15204816 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 30) --------------------------------------- + + + POTLOK: cpu time 0.2956: real time 0.2958 + SETDIJ: cpu time 3.7271: real time 3.7288 + EDDAV: cpu time 28.5194: real time 28.5383 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0784: real time 0.0784 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.6229: real time 32.6437 + + eigenvalue-minimisations : 3168 + total energy-change (2. order) :-0.8896574E+01 (-0.1724007E+02) + number of electron 762.0000000 magnetization 0.0000002 + augmentation part -14.0858740 magnetization 0.6482014 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54534.15096030 + -Hartree energ DENC = -11284.25728382 + -exchange EXHF = 2067.85194602 + -V(xc)+E(xc) XCENC = 1532.65275404 + PAW double counting = 62635.21274833 -62040.55882298 + entropy T*S EENTRO = -0.01829047 + eigenvalues EBANDS = -4678.93024350 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1008.08519469 eV + + energy without entropy = -1008.06690423 energy(sigma->0) = -1008.07604946 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 31) --------------------------------------- + + + POTLOK: cpu time 0.2773: real time 0.2952 + SETDIJ: cpu time 3.7231: real time 3.7244 + EDDAV: cpu time 26.7145: real time 26.7332 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0795: real time 0.0795 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 30.7967: real time 30.8346 + + eigenvalue-minimisations : 2488 + total energy-change (2. order) : 0.7858653E+01 (-0.2222242E+02) + number of electron 762.0000000 magnetization 0.0000002 + augmentation part -14.3502752 magnetization 0.4013131 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54534.15096030 + -Hartree energ DENC = -11283.45850235 + -exchange EXHF = 2069.53061444 + -V(xc)+E(xc) XCENC = 1532.56765396 + PAW double counting = 62641.02809091 -62047.42651417 + entropy T*S EENTRO = -0.03694623 + eigenvalues EBANDS = -4672.39293614 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1000.22654189 eV + + energy without entropy = -1000.18959566 energy(sigma->0) = -1000.20806877 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 32) --------------------------------------- + + + POTLOK: cpu time 0.2954: real time 0.2961 + SETDIJ: cpu time 3.7166: real time 3.7181 + EDDAV: cpu time 27.2520: real time 27.2715 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0792: real time 0.0792 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.3455: real time 31.3671 + + eigenvalue-minimisations : 2752 + total energy-change (2. order) :-0.5053056E+01 (-0.6959789E+01) + number of electron 762.0000000 magnetization 0.0000002 + augmentation part -15.0840768 magnetization 0.1852049 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54534.15096030 + -Hartree energ DENC = -11281.37448592 + -exchange EXHF = 2067.69872783 + -V(xc)+E(xc) XCENC = 1532.85855096 + PAW double counting = 62617.92598551 -62022.37776166 + entropy T*S EENTRO = -0.00000193 + eigenvalues EBANDS = -4679.97260996 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1005.27959748 eV + + energy without entropy = -1005.27959555 energy(sigma->0) = -1005.27959651 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 33) --------------------------------------- + + + POTLOK: cpu time 0.2799: real time 0.2957 + SETDIJ: cpu time 3.7491: real time 3.7511 + EDDAV: cpu time 27.4707: real time 27.4901 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0792: real time 0.0792 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.5812: real time 31.6183 + + eigenvalue-minimisations : 2952 + total energy-change (2. order) : 0.3023382E+01 (-0.2829380E+01) + number of electron 762.0000000 magnetization 0.0000001 + augmentation part -15.4354760 magnetization 0.1437938 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54534.15096030 + -Hartree energ DENC = -11285.08338061 + -exchange EXHF = 2072.69045196 + -V(xc)+E(xc) XCENC = 1532.95431931 + PAW double counting = 62585.08999368 -61986.27869598 + entropy T*S EENTRO = -0.02650948 + eigenvalues EBANDS = -4681.56439193 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1002.25621536 eV + + energy without entropy = -1002.22970588 energy(sigma->0) = -1002.24296062 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 34) --------------------------------------- + + + POTLOK: cpu time 0.2779: real time 0.2952 + SETDIJ: cpu time 3.7522: real time 3.7538 + EDDAV: cpu time 27.6313: real time 27.6503 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0796: real time 0.0796 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.7432: real time 31.7811 + + eigenvalue-minimisations : 2992 + total energy-change (2. order) :-0.1462147E+01 (-0.2662814E+01) + number of electron 762.0000000 magnetization 0.0000004 + augmentation part -14.8667102 magnetization 0.5783103 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54534.15096030 + -Hartree energ DENC = -11282.13915561 + -exchange EXHF = 2071.67436059 + -V(xc)+E(xc) XCENC = 1533.03049962 + PAW double counting = 62536.39612170 -61935.31363780 + entropy T*S EENTRO = -0.01905062 + eigenvalues EBANDS = -4687.30949824 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1003.71836267 eV + + energy without entropy = -1003.69931204 energy(sigma->0) = -1003.70883735 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 35) --------------------------------------- + + + POTLOK: cpu time 0.2959: real time 0.2959 + SETDIJ: cpu time 3.7180: real time 3.7199 + EDDAV: cpu time 27.9079: real time 27.9286 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0781: real time 0.0781 + MIXING: cpu time 0.0008: real time 0.0008 + 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The forces and other quantities evaluated | +| might not be reliable so examine the results carefully. 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0.2161 + LOOP+: cpu time 1330.5520: real time 1331.9254 + + +--------------------------------------- Ionic step 10 ------------------------------------------- + + + + +--------------------------------------- Iteration 10( 1) --------------------------------------- + + + POTLOK: cpu time 0.2672: real time 0.2676 + SETDIJ: cpu time 3.7150: real time 3.7165 + EDDAV: cpu time 26.9355: real time 26.9551 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0793: real time 0.0793 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.9991: real time 31.0207 + + eigenvalue-minimisations : 2496 + total energy-change (2. order) : 0.6065127E+01 (-0.4009637E+02) + number of electron 761.9999991 magnetization 0.0000000 + augmentation part -16.0547836 magnetization 0.3836799 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54591.73021451 + -Hartree energ DENC = -11223.41401976 + -exchange EXHF = 2070.10725589 + -V(xc)+E(xc) XCENC = 1531.84145340 + PAW double counting = 62479.09283337 -61874.77330592 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4681.33247524 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -996.09551477 eV + + energy without entropy = -996.09551477 energy(sigma->0) = -996.09551477 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 2) --------------------------------------- + + + POTLOK: cpu time 0.2793: real time 0.2956 + SETDIJ: cpu time 3.7189: real time 3.7201 + EDDAV: cpu time 27.4791: real time 27.4977 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0831: real time 0.0831 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.5625: real time 31.5986 + + eigenvalue-minimisations : 3128 + total energy-change (2. order) :-0.8279857E+01 (-0.4579120E+01) + number of electron 761.9999986 magnetization 0.0000001 + augmentation part -15.8446206 magnetization 0.1218113 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54591.73021451 + -Hartree energ DENC = -11215.13791694 + -exchange EXHF = 2070.39486188 + -V(xc)+E(xc) XCENC = 1531.59360753 + PAW double counting = 62447.18584825 -61841.40509327 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.38942275 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1004.37537182 eV + + energy without entropy = -1004.37537182 energy(sigma->0) = -1004.37537182 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 3) --------------------------------------- + + + POTLOK: cpu time 0.2782: real time 0.2955 + SETDIJ: cpu time 3.7274: real time 3.7293 + EDDAV: cpu time 27.9360: real time 27.9568 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0791: real time 0.0791 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.0229: real time 32.0629 + + eigenvalue-minimisations : 3488 + total energy-change (2. order) :-0.5925663E-01 (-0.6927975E+00) + number of electron 761.9999982 magnetization 0.0000001 + augmentation part -15.6269930 magnetization 0.1068821 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54591.73021451 + -Hartree energ DENC = -11219.00849226 + -exchange EXHF = 2072.69380467 + -V(xc)+E(xc) XCENC = 1531.95944112 + PAW double counting = 62385.44348711 -61779.71125791 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4698.19435467 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1004.43462845 eV + + energy without entropy = -1004.43462845 energy(sigma->0) = -1004.43462845 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 4) --------------------------------------- + + + POTLOK: cpu time 0.2828: real time 0.2951 + SETDIJ: cpu time 3.7200: real time 3.7219 + EDDAV: cpu time 27.2838: real time 27.3022 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0779: real time 0.0783 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.3665: real time 31.3997 + + eigenvalue-minimisations : 2960 + total energy-change (2. order) :-0.6161363E+00 (-0.1079926E+01) + number of electron 761.9999981 magnetization 0.0000001 + augmentation part -15.9351713 magnetization 0.2545269 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54591.73021451 + -Hartree energ DENC = -11218.53435022 + -exchange EXHF = 2071.06004825 + -V(xc)+E(xc) XCENC = 1531.71966755 + PAW double counting = 62346.48139924 -61741.33111285 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.82916019 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1005.05076473 eV + + energy without entropy = -1005.05076473 energy(sigma->0) = -1005.05076473 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 5) --------------------------------------- + + + POTLOK: cpu time 0.2780: real time 0.2942 + SETDIJ: cpu time 3.7394: real time 3.7413 + EDDAV: cpu time 27.6841: real time 27.7040 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0792: real time 0.0792 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.7828: real time 31.8209 + + eigenvalue-minimisations : 3272 + total energy-change (2. order) : 0.1664424E+00 (-0.1876210E+00) + number of electron 761.9999979 magnetization 0.0000001 + augmentation part -16.0519334 magnetization 0.2901153 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54591.73021451 + -Hartree energ DENC = -11218.34103145 + -exchange EXHF = 2071.65401915 + -V(xc)+E(xc) XCENC = 1531.71149087 + PAW double counting = 62323.60033219 -61717.90144285 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4697.99043375 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1004.88432235 eV + + energy without entropy = -1004.88432235 energy(sigma->0) = -1004.88432235 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 6) --------------------------------------- + + + POTLOK: cpu time 0.2935: real time 0.2941 + SETDIJ: cpu time 3.7179: real time 3.7193 + EDDAV: cpu time 27.4251: real time 27.4461 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0785: real time 0.0785 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.5169: real time 31.5399 + + eigenvalue-minimisations : 3056 + total energy-change (2. order) :-0.4740640E-01 (-0.1151681E+00) + number of electron 761.9999979 magnetization 0.0000001 + augmentation part -15.9743213 magnetization 0.1716509 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54591.73021451 + -Hartree energ DENC = -11218.86089931 + -exchange EXHF = 2072.18166782 + -V(xc)+E(xc) XCENC = 1531.86050479 + PAW double counting = 62302.82183522 -61696.53395425 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4698.78362651 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1004.93172875 eV + + energy without entropy = -1004.93172875 energy(sigma->0) = -1004.93172875 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 7) --------------------------------------- + + + POTLOK: cpu time 0.2781: real time 0.2955 + SETDIJ: cpu time 3.7162: real time 3.7180 + EDDAV: cpu time 27.7277: real time 27.7471 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0792: real time 0.0792 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.8034: real time 31.8419 + + eigenvalue-minimisations : 3296 + total energy-change (2. order) :-0.7492091E-01 (-0.6450838E-01) + number of electron 761.9999978 magnetization 0.0000001 + augmentation part -15.9321063 magnetization 0.1176968 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54591.73021451 + -Hartree energ DENC = -11219.26511261 + -exchange EXHF = 2072.14881755 + -V(xc)+E(xc) XCENC = 1531.89631454 + PAW double counting = 62296.44479058 -61690.15689392 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4698.45730928 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1005.00664966 eV + + energy without entropy = -1005.00664966 energy(sigma->0) = -1005.00664966 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 8) --------------------------------------- + + + POTLOK: cpu time 0.2802: real time 0.2951 + SETDIJ: cpu time 3.7213: real time 3.7232 + EDDAV: cpu time 27.4198: real time 27.4403 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0784: real time 0.0784 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.5019: real time 31.5392 + + eigenvalue-minimisations : 3048 + total energy-change (2. order) : 0.2301432E-01 (-0.4326212E-01) + number of electron 761.9999978 magnetization 0.0000001 + augmentation part -15.9418319 magnetization 0.1218383 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54591.73021451 + -Hartree energ DENC = -11220.52293682 + -exchange EXHF = 2072.23359397 + -V(xc)+E(xc) XCENC = 1531.87017553 + PAW double counting = 62297.73256866 -61691.58940316 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4697.09037701 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1004.98363534 eV + + energy without entropy = -1004.98363534 energy(sigma->0) = -1004.98363534 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 9) --------------------------------------- + + + POTLOK: cpu time 0.2786: real time 0.2955 + SETDIJ: cpu time 3.7148: real time 3.7162 + EDDAV: cpu time 27.7119: real time 27.7318 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.7850: real time 31.8231 + + eigenvalue-minimisations : 3296 + total energy-change (2. order) :-0.8910482E-02 (-0.1405119E-01) + number of electron 761.9999978 magnetization 0.0000001 + augmentation part -15.9819394 magnetization 0.1407690 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54591.73021451 + -Hartree energ DENC = -11221.93734677 + -exchange EXHF = 2072.32542651 + -V(xc)+E(xc) XCENC = 1531.87346970 + PAW double counting = 62300.13069206 -61694.02292233 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.74460847 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1004.99254582 eV + + energy without entropy = -1004.99254582 energy(sigma->0) = -1004.99254582 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 10) --------------------------------------- + + + POTLOK: cpu time 0.2778: real time 0.2946 + SETDIJ: cpu time 3.7112: real time 3.7131 + EDDAV: cpu time 27.7952: real time 27.8192 + DOS: cpu time 0.0078: real time 0.0083 + CHARGE: cpu time 0.0908: real time 0.0914 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.8855: real time 31.9295 + + eigenvalue-minimisations : 3304 + total energy-change (2. order) :-0.7229867E-02 (-0.6491468E-02) + number of electron 761.9999978 magnetization 0.0000001 + augmentation part -16.0121389 magnetization 0.1519200 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54591.73021451 + -Hartree energ DENC = -11222.71962069 + -exchange EXHF = 2072.34872767 + -V(xc)+E(xc) XCENC = 1531.88501009 + PAW double counting = 62300.30337030 -61694.09829944 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.10170710 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1004.99977569 eV + + energy without entropy = -1004.99977569 energy(sigma->0) = -1004.99977569 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 11) --------------------------------------- + + + POTLOK: cpu time 0.3023: real time 0.3039 + SETDIJ: cpu time 3.7250: real time 3.7271 + EDDAV: cpu time 27.9616: real time 27.9817 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0792: real time 0.0792 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.0687: real time 32.0922 + + eigenvalue-minimisations : 3472 + total energy-change (2. order) :-0.1680011E-02 (-0.3279736E-02) + number of electron 761.9999978 magnetization 0.0000001 + augmentation part -16.0250751 magnetization 0.1511022 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54591.73021451 + -Hartree energ DENC = -11222.64690394 + -exchange EXHF = 2072.27585504 + -V(xc)+E(xc) XCENC = 1531.87537800 + PAW double counting = 62300.31395022 -61693.98721381 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.21526470 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1005.00145570 eV + + energy without entropy = -1005.00145570 energy(sigma->0) = -1005.00145570 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 12) --------------------------------------- + + + POTLOK: cpu time 0.2791: real time 0.2954 + SETDIJ: cpu time 3.7171: real time 3.7188 + EDDAV: cpu time 27.8811: real time 27.9002 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 31.9577: real time 31.9947 + + eigenvalue-minimisations : 3432 + total energy-change (2. order) :-0.2686645E-02 (-0.1984409E-02) + number of electron 761.9999978 magnetization 0.0000001 + augmentation part -16.0240788 magnetization 0.1458417 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54591.73021451 + -Hartree energ DENC = -11222.40801321 + -exchange EXHF = 2072.25521443 + -V(xc)+E(xc) XCENC = 1531.86089023 + PAW double counting = 62301.16610949 -61694.74856693 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.51251984 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1005.00414234 eV + + energy without entropy = -1005.00414234 energy(sigma->0) = -1005.00414234 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 13) --------------------------------------- + + + POTLOK: cpu time 0.2958: real time 0.2959 + SETDIJ: cpu time 3.7180: real time 3.7198 + EDDAV: cpu time 27.9391: real time 27.9583 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0825: real time 0.0825 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.0377: real time 32.0587 + + eigenvalue-minimisations : 3440 + total energy-change (2. order) :-0.2460990E-02 (-0.1337555E-02) + number of electron 761.9999978 magnetization 0.0000001 + augmentation part -16.0217773 magnetization 0.1408021 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54591.73021451 + -Hartree energ DENC = -11222.41638894 + -exchange EXHF = 2072.27894187 + -V(xc)+E(xc) XCENC = 1531.85476510 + PAW double counting = 62302.52520310 -61696.06137091 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.57049703 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1005.00660333 eV + + energy without entropy = -1005.00660333 energy(sigma->0) = -1005.00660333 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 14) --------------------------------------- + + + POTLOK: cpu time 0.2793: real time 0.2958 + SETDIJ: cpu time 3.7200: real time 3.7220 + EDDAV: cpu time 27.8747: real time 27.8949 + DOS: cpu time 0.0015: real time 0.0018 + CHARGE: cpu time 0.0844: real time 0.0844 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.9609: real time 32.0000 + + eigenvalue-minimisations : 3416 + total energy-change (2. order) :-0.1965545E-02 (-0.1235327E-02) + number of electron 761.9999978 magnetization 0.0000001 + augmentation part -16.0213046 magnetization 0.1383392 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54591.73021451 + -Hartree energ DENC = -11222.55774930 + -exchange EXHF = 2072.29779413 + -V(xc)+E(xc) XCENC = 1531.85300897 + PAW double counting = 62303.80799097 -61697.32218866 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.47016848 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1005.00856888 eV + + energy without entropy = -1005.00856888 energy(sigma->0) = -1005.00856888 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 15) --------------------------------------- + + + POTLOK: cpu time 0.3195: real time 0.3342 + SETDIJ: cpu time 3.7148: real time 3.7166 + EDDAV: cpu time 27.6365: real time 27.6556 + DOS: cpu time 0.0013: real time 0.0012 + CHARGE: cpu time 0.0830: real time 0.0830 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.7563: real time 31.7919 + + eigenvalue-minimisations : 3232 + total energy-change (2. order) :-0.1876601E-02 (-0.1079828E-02) + number of electron 761.9999978 magnetization 0.0000001 + augmentation part -16.0218274 magnetization 0.1370697 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54591.73021451 + -Hartree energ DENC = -11222.72117376 + -exchange EXHF = 2072.30819018 + -V(xc)+E(xc) XCENC = 1531.85329445 + PAW double counting = 62304.80335096 -61698.30455623 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.33229456 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1005.01044548 eV + + energy without entropy = -1005.01044548 energy(sigma->0) = -1005.01044548 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 16) --------------------------------------- + + + POTLOK: cpu time 0.2790: real time 0.2955 + SETDIJ: cpu time 3.7271: real time 3.7290 + EDDAV: cpu time 27.5860: real time 27.6054 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0924: real time 0.0924 + MIXING: cpu time 0.0012: real time 0.0012 + -------------------------------------------- + LOOP: cpu time 31.6868: real time 31.7246 + + eigenvalue-minimisations : 3240 + total energy-change (2. order) :-0.1737845E-02 (-0.9459149E-03) + number of electron 761.9999978 magnetization 0.0000001 + augmentation part -16.0220844 magnetization 0.1360179 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54591.73021451 + -Hartree energ DENC = -11222.82888408 + -exchange EXHF = 2072.30735445 + -V(xc)+E(xc) XCENC = 1531.85296358 + PAW double counting = 62305.49719924 -61698.98870997 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.23485003 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1005.01218333 eV + + energy without entropy = -1005.01218333 energy(sigma->0) = -1005.01218333 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 17) --------------------------------------- + + + POTLOK: cpu time 0.2872: real time 0.3057 + SETDIJ: cpu time 3.7178: real time 3.7197 + EDDAV: cpu time 27.5236: real time 27.5429 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.6083: real time 31.6479 + + eigenvalue-minimisations : 3120 + total energy-change (2. order) :-0.1595055E-02 (-0.8523433E-03) + number of electron 761.9999978 magnetization 0.0000001 + augmentation part -16.0212686 magnetization 0.1343254 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54591.73021451 + -Hartree energ DENC = -11222.90831023 + -exchange EXHF = 2072.30852911 + -V(xc)+E(xc) XCENC = 1531.85303435 + PAW double counting = 62305.99193278 -61699.47680872 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.16489917 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1005.01377838 eV + + energy without entropy = -1005.01377838 energy(sigma->0) = -1005.01377838 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 18) --------------------------------------- + + + POTLOK: cpu time 0.2961: real time 0.2969 + SETDIJ: cpu time 3.7227: real time 3.7240 + EDDAV: cpu time 27.3573: real time 27.3761 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0824: real time 0.0824 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.4606: real time 31.4814 + + eigenvalue-minimisations : 3040 + total energy-change (2. order) :-0.1463671E-02 (-0.7786027E-03) + number of electron 761.9999978 magnetization 0.0000001 + augmentation part -16.0198095 magnetization 0.1323828 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54591.73021451 + -Hartree energ DENC = -11222.97438674 + -exchange EXHF = 2072.30975251 + -V(xc)+E(xc) XCENC = 1531.85338609 + PAW double counting = 62306.37927427 -61699.86205886 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.10395281 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1005.01524205 eV + + energy without entropy = -1005.01524205 energy(sigma->0) = -1005.01524205 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 19) --------------------------------------- + + + POTLOK: cpu time 0.2780: real time 0.2955 + SETDIJ: cpu time 3.7174: real time 3.7195 + EDDAV: cpu time 27.2603: real time 27.2792 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.1036: real time 0.1036 + MIXING: cpu time 0.0012: real time 0.0012 + -------------------------------------------- + LOOP: cpu time 31.3618: real time 31.4002 + + eigenvalue-minimisations : 2960 + total energy-change (2. order) :-0.1335451E-02 (-0.7179876E-03) + number of electron 761.9999978 magnetization 0.0000001 + augmentation part -16.0181516 magnetization 0.1303228 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54591.73021451 + -Hartree energ DENC = -11223.04579010 + -exchange EXHF = 2072.31281644 + -V(xc)+E(xc) XCENC = 1531.85425945 + PAW double counting = 62306.71176088 -61700.19677496 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.03559269 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1005.01657750 eV + + energy without entropy = -1005.01657750 energy(sigma->0) = -1005.01657750 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 20) --------------------------------------- + + + POTLOK: cpu time 0.2777: real time 0.2951 + SETDIJ: cpu time 3.7221: real time 3.7234 + EDDAV: cpu time 27.3268: real time 27.3458 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0812: real time 0.0812 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 31.4102: real time 31.4479 + + eigenvalue-minimisations : 2968 + total energy-change (2. order) :-0.1213024E-02 (-0.6584989E-03) + number of electron 761.9999978 magnetization 0.0000001 + augmentation part -16.0165519 magnetization 0.1285043 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54591.73021451 + -Hartree energ DENC = -11223.11869141 + -exchange EXHF = 2072.31524492 + -V(xc)+E(xc) XCENC = 1531.85533326 + PAW double counting = 62306.99927302 -61700.48931106 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.96238273 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1005.01779053 eV + + energy without entropy = -1005.01779053 energy(sigma->0) = -1005.01779053 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 21) --------------------------------------- + + + POTLOK: cpu time 0.2805: real time 0.2939 + SETDIJ: cpu time 3.7231: real time 3.7250 + EDDAV: cpu time 27.2698: real time 27.2878 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0791: real time 0.0791 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.3547: real time 31.3879 + + eigenvalue-minimisations : 2912 + total energy-change (2. order) :-0.1096219E-02 (-0.5965732E-03) + number of electron 761.9999978 magnetization 0.0000001 + augmentation part -16.0151230 magnetization 0.1268145 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54591.73021451 + -Hartree energ DENC = -11223.18982140 + -exchange EXHF = 2072.31725967 + -V(xc)+E(xc) XCENC = 1531.85654034 + PAW double counting = 62307.24939140 -61700.74579185 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.88920839 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1005.01888675 eV + + energy without entropy = -1005.01888675 energy(sigma->0) = -1005.01888675 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 22) --------------------------------------- + + + POTLOK: cpu time 0.2770: real time 0.2938 + SETDIJ: cpu time 3.7177: real time 3.7196 + EDDAV: cpu time 27.2761: real time 27.2945 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0793: real time 0.0793 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.3522: real time 31.3893 + + eigenvalue-minimisations : 2944 + total energy-change (2. order) :-0.9852497E-03 (-0.5370162E-03) + number of electron 761.9999978 magnetization 0.0000001 + augmentation part -16.0136650 magnetization 0.1251993 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54591.73021451 + -Hartree energ DENC = -11223.25651373 + -exchange EXHF = 2072.31910387 + -V(xc)+E(xc) XCENC = 1531.85782662 + PAW double counting = 62307.46336179 -61700.96651137 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.81988267 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1005.01987199 eV + + energy without entropy = -1005.01987199 energy(sigma->0) = -1005.01987199 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 23) --------------------------------------- + + + POTLOK: cpu time 0.2964: real time 0.2970 + SETDIJ: cpu time 3.7227: real time 3.7240 + EDDAV: cpu time 27.1777: real time 27.1972 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0821: real time 0.0821 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.2809: real time 31.3023 + + eigenvalue-minimisations : 2880 + total energy-change (2. order) :-0.8812647E-03 (-0.4817698E-03) + number of electron 761.9999978 magnetization 0.0000001 + augmentation part -16.0122234 magnetization 0.1236509 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54591.73021451 + -Hartree energ DENC = -11223.31821615 + -exchange EXHF = 2072.32059308 + -V(xc)+E(xc) XCENC = 1531.85911696 + PAW double counting = 62307.65300682 -61701.16325186 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.75474559 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1005.02075326 eV + + energy without entropy = -1005.02075326 energy(sigma->0) = -1005.02075326 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 24) --------------------------------------- + + + POTLOK: cpu time 0.2779: real time 0.2956 + SETDIJ: cpu time 3.7158: real time 3.7178 + EDDAV: cpu time 27.1300: real time 27.1483 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0783: real time 0.0783 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.2042: real time 31.2422 + + eigenvalue-minimisations : 2880 + total energy-change (2. order) :-0.7858818E-03 (-0.4314523E-03) + number of electron 761.9999978 magnetization 0.0000001 + augmentation part -16.0108567 magnetization 0.1221000 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54591.73021451 + -Hartree energ DENC = -11223.37593288 + -exchange EXHF = 2072.32197212 + -V(xc)+E(xc) XCENC = 1531.86037365 + PAW double counting = 62307.82753528 -61701.34510238 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.69312842 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1005.02153914 eV + + energy without entropy = -1005.02153914 energy(sigma->0) = -1005.02153914 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 25) --------------------------------------- + + + POTLOK: cpu time 0.2957: real time 0.2957 + SETDIJ: cpu time 3.7203: real time 3.7221 + EDDAV: cpu time 27.1382: real time 27.1574 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.2342: real time 31.2553 + + eigenvalue-minimisations : 2856 + total energy-change (2. order) :-0.6992663E-03 (-0.3855405E-03) + number of electron 761.9999978 magnetization 0.0000001 + augmentation part -16.0095897 magnetization 0.1206668 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54591.73021451 + -Hartree energ DENC = -11223.43062690 + -exchange EXHF = 2072.32337187 + -V(xc)+E(xc) XCENC = 1531.86158862 + PAW double counting = 62307.99255236 -61701.51742297 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.63444488 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1005.02223841 eV + + energy without entropy = -1005.02223841 energy(sigma->0) = -1005.02223841 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 26) --------------------------------------- + + + POTLOK: cpu time 0.2780: real time 0.2958 + SETDIJ: cpu time 3.7180: real time 3.7195 + EDDAV: cpu time 27.2085: real time 27.2271 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0835: real time 0.0841 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.2900: real time 31.3284 + + eigenvalue-minimisations : 2896 + total energy-change (2. order) :-0.6221201E-03 (-0.3439665E-03) + number of electron 761.9999978 magnetization 0.0000001 + augmentation part -16.0083988 magnetization 0.1193171 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54591.73021451 + -Hartree energ DENC = -11223.48182551 + -exchange EXHF = 2072.32459791 + -V(xc)+E(xc) XCENC = 1531.86273650 + PAW double counting = 62308.14434387 -61701.67627533 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.57918145 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1005.02286053 eV + + energy without entropy = -1005.02286053 energy(sigma->0) = -1005.02286053 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 27) --------------------------------------- + + + POTLOK: cpu time 0.2781: real time 0.2943 + SETDIJ: cpu time 3.7237: real time 3.7255 + EDDAV: cpu time 27.1247: real time 27.1436 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0831: real time 0.0831 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 31.2118: real time 31.2489 + + eigenvalue-minimisations : 2848 + total energy-change (2. order) :-0.5538387E-03 (-0.3064271E-03) + number of electron 761.9999978 magnetization 0.0000001 + augmentation part -16.0072957 magnetization 0.1180624 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54591.73021451 + -Hartree energ DENC = -11223.52944127 + -exchange EXHF = 2072.32574548 + -V(xc)+E(xc) XCENC = 1531.86382708 + PAW double counting = 62308.28429703 -61701.82297364 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.52761254 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1005.02341437 eV + + energy without entropy = -1005.02341437 energy(sigma->0) = -1005.02341437 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 28) --------------------------------------- + + + POTLOK: cpu time 0.2794: real time 0.2960 + SETDIJ: cpu time 3.7248: real time 3.7268 + EDDAV: cpu time 27.1471: real time 27.1667 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0786: real time 0.0786 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.2319: real time 31.2701 + + eigenvalue-minimisations : 2856 + total energy-change (2. order) :-0.4939730E-03 (-0.2732453E-03) + number of electron 761.9999978 magnetization 0.0000001 + augmentation part -16.0062912 magnetization 0.1168972 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54591.73021451 + -Hartree energ DENC = -11223.57324468 + -exchange EXHF = 2072.32672132 + -V(xc)+E(xc) XCENC = 1531.86485267 + PAW double counting = 62308.41258561 -61701.95763009 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.47993666 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1005.02390834 eV + + energy without entropy = -1005.02390834 energy(sigma->0) = -1005.02390834 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 29) --------------------------------------- + + + POTLOK: cpu time 0.2958: real time 0.2960 + SETDIJ: cpu time 3.7175: real time 3.7193 + EDDAV: cpu time 27.1390: real time 27.1576 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0837: real time 0.0837 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.2380: real time 31.2587 + + eigenvalue-minimisations : 2864 + total energy-change (2. order) :-0.4419834E-03 (-0.2441104E-03) + number of electron 761.9999978 magnetization 0.0000001 + augmentation part -16.0053790 magnetization 0.1158033 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54591.73021451 + -Hartree energ DENC = -11223.61353660 + -exchange EXHF = 2072.32763996 + -V(xc)+E(xc) XCENC = 1531.86579865 + PAW double counting = 62308.53229657 -61702.08327754 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.43601486 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1005.02435032 eV + + energy without entropy = -1005.02435032 energy(sigma->0) = -1005.02435032 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 30) --------------------------------------- + + + POTLOK: cpu time 0.2956: real time 0.2962 + SETDIJ: cpu time 3.7198: real time 3.7214 + EDDAV: cpu time 27.0659: real time 27.0843 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0780: real time 0.0785 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.1612: real time 31.1823 + + eigenvalue-minimisations : 2816 + total energy-change (2. order) :-0.3972683E-03 (-0.2188424E-03) + number of electron 761.9999978 magnetization 0.0000001 + augmentation part -16.0045498 magnetization 0.1147941 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54591.73021451 + -Hartree energ DENC = -11223.65027841 + -exchange EXHF = 2072.32842918 + -V(xc)+E(xc) XCENC = 1531.86666474 + PAW double counting = 62308.64094796 -61702.19742303 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.39583151 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1005.02474759 eV + + energy without entropy = -1005.02474759 energy(sigma->0) = -1005.02474759 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 31) --------------------------------------- + + + POTLOK: cpu time 0.2815: real time 0.2960 + SETDIJ: cpu time 3.7238: real time 3.7258 + EDDAV: cpu time 27.0820: real time 27.1022 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0820: real time 0.0820 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.1713: real time 31.2080 + + eigenvalue-minimisations : 2800 + total energy-change (2. order) :-0.3590148E-03 (-0.1969803E-03) + number of electron 761.9999978 magnetization 0.0000001 + augmentation part -16.0037904 magnetization 0.1138735 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54591.73021451 + -Hartree energ DENC = -11223.68383656 + -exchange EXHF = 2072.32919478 + -V(xc)+E(xc) XCENC = 1531.86746063 + PAW double counting = 62308.74190278 -61702.30342191 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.35914982 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1005.02510661 eV + + energy without entropy = -1005.02510661 energy(sigma->0) = -1005.02510661 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 32) --------------------------------------- + + + POTLOK: cpu time 0.2947: real time 0.2948 + SETDIJ: cpu time 3.7226: real time 3.7244 + EDDAV: cpu time 27.1051: real time 27.1238 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0783: real time 0.0784 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.2028: real time 31.2235 + + eigenvalue-minimisations : 2856 + total energy-change (2. order) :-0.3264260E-03 (-0.1782270E-03) + number of electron 761.9999978 magnetization 0.0000001 + augmentation part -16.0031043 magnetization 0.1130224 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54591.73021451 + -Hartree energ DENC = -11223.71409440 + -exchange EXHF = 2072.32981414 + -V(xc)+E(xc) XCENC = 1531.86818600 + PAW double counting = 62308.83294086 -61702.39909283 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.32593028 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1005.02543303 eV + + energy without entropy = -1005.02543303 energy(sigma->0) = -1005.02543303 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 33) --------------------------------------- + + + POTLOK: cpu time 0.2786: real time 0.2959 + SETDIJ: cpu time 3.7174: real time 3.7193 + EDDAV: cpu time 26.9886: real time 27.0065 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0787: real time 0.0787 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.0654: real time 31.1025 + + eigenvalue-minimisations : 2808 + total energy-change (2. order) :-0.2986047E-03 (-0.1620731E-03) + number of electron 761.9999978 magnetization 0.0000001 + augmentation part -16.0025052 magnetization 0.1122298 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54591.73021451 + -Hartree energ DENC = -11223.74142813 + -exchange EXHF = 2072.33040696 + -V(xc)+E(xc) XCENC = 1531.86884723 + PAW double counting = 62308.91508540 -61702.48546521 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.29592138 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1005.02573164 eV + + energy without entropy = -1005.02573164 energy(sigma->0) = -1005.02573164 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 34) --------------------------------------- + + + POTLOK: cpu time 0.2796: real time 0.2951 + SETDIJ: cpu time 3.7289: real time 3.7309 + EDDAV: cpu time 26.9967: real time 27.0169 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0786: real time 0.0786 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.0859: real time 31.1236 + + eigenvalue-minimisations : 2784 + total energy-change (2. order) :-0.2749360E-03 (-0.1483217E-03) + number of electron 761.9999978 magnetization 0.0000001 + augmentation part -16.0019611 magnetization 0.1115147 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54591.73021451 + -Hartree energ DENC = -11223.76600777 + -exchange EXHF = 2072.33093752 + -V(xc)+E(xc) XCENC = 1531.86944354 + PAW double counting = 62308.99035637 -61702.56453600 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.26894373 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1005.02600657 eV + + energy without entropy = -1005.02600657 energy(sigma->0) = -1005.02600657 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 35) --------------------------------------- + + + POTLOK: cpu time 0.2951: real time 0.2952 + SETDIJ: cpu time 3.7187: real time 3.7211 + EDDAV: cpu time 26.9639: real time 26.9828 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0835: real time 0.0835 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.0631: real time 31.0845 + + eigenvalue-minimisations : 2728 + total energy-change (2. order) :-0.2548105E-03 (-0.1365748E-03) + number of electron 761.9999978 magnetization 0.0000001 + augmentation part -16.0014779 magnetization 0.1108696 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54591.73021451 + -Hartree energ DENC = -11223.78794878 + -exchange EXHF = 2072.33139364 + -V(xc)+E(xc) XCENC = 1531.86998029 + PAW double counting = 62309.05856015 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-0.504448 -1.672034 + 4.05188 9.49087 6.73267 -2.496107 -2.421490 1.387052 + 1.23738 4.12949 9.32174 0.209614 -0.139587 0.329985 + 4.07799 6.77968 9.60213 -0.247117 -0.135619 -0.063934 + 6.71163 9.63862 9.31431 0.456585 -1.171757 0.508558 + 1.54325 9.53174 9.42160 -0.566828 -0.686835 -0.199219 + ----------------------------------------------------------------------------------- + total drift: 0.083322 0.033320 -0.032808 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -1005.02731977 eV + + energy without entropy= -1005.02731977 energy(sigma->0) = -1005.02731977 + + d Force = 0.1484977E+01[ 0.740E+00, 0.223E+01] d Energy = 0.8433205E+00 0.642E+00 + d Force = 0.5749101E+02[ 0.398E+02, 0.752E+02] d Ewald = 0.5757925E+02-0.882E-01 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 4.0241: real time 4.0264 + + +-------------------------------------------------------------------------------------------------------- + + + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0327: real time 0.0784 + FEWALD: cpu time 0.0064: real time 0.0064 + + real space projection operators: + total allocation : 64551.88 KBytes + max/ min on nodes : 4820.25 3682.06 + + ORTHCH: cpu time 0.2151: real time 0.2151 + LOOP+: cpu time 1322.9595: real time 1324.3691 + + +--------------------------------------- Ionic step 11 ------------------------------------------- + + + + +--------------------------------------- Iteration 11( 1) --------------------------------------- + + + POTLOK: cpu time 0.2702: real time 0.2703 + SETDIJ: cpu time 3.6972: real time 3.6990 + EDDAV: cpu time 26.5186: real time 26.5375 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0784: real time 0.0784 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.5665: real time 30.5874 + + eigenvalue-minimisations : 2400 + total energy-change (2. order) : 0.6819452E+02 (-0.3855067E+03) + number of electron 761.9999969 magnetization -0.0000001 + augmentation part -16.0500904 magnetization 0.1447826 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54820.29842390 + -Hartree energ DENC = -11005.13887068 + -exchange EXHF = 2062.90526661 + -V(xc)+E(xc) XCENC = 1529.78927913 + PAW double counting = 62309.33947057 -61702.93092652 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4604.61136688 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -936.83261367 eV + + energy without entropy = -936.83261367 energy(sigma->0) = -936.83261367 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 2) --------------------------------------- + + + POTLOK: cpu time 0.2788: real time 0.2971 + SETDIJ: cpu time 3.7669: real time 3.7682 + EDDAV: cpu time 27.4707: real time 27.4898 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.5960: real time 31.6348 + + eigenvalue-minimisations : 3128 + total energy-change (2. order) :-0.7245375E+02 (-0.3873168E+02) + number of electron 761.9999963 magnetization 0.0000000 + augmentation part -16.1768205 magnetization 0.1459703 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54820.29842390 + -Hartree energ DENC = -10919.49037257 + -exchange EXHF = 2053.95474349 + -V(xc)+E(xc) XCENC = 1525.33863391 + PAW double counting = 62759.99536044 -62154.20331801 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4748.69594432 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1009.28636296 eV + + energy without entropy = -1009.28636296 energy(sigma->0) = -1009.28636296 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 3) --------------------------------------- + + + POTLOK: cpu time 0.2777: real time 0.2946 + SETDIJ: cpu time 3.7196: real time 3.7215 + EDDAV: cpu time 27.5442: real time 27.5629 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0788: real time 0.0788 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.6224: real time 31.6598 + + eigenvalue-minimisations : 3224 + total energy-change (2. order) :-0.4850597E+01 (-0.3430077E+01) + number of electron 761.9999960 magnetization -0.0000000 + augmentation part -15.7902120 magnetization 0.1897577 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54820.29842390 + -Hartree energ DENC = -10982.18658393 + -exchange EXHF = 2079.97803339 + -V(xc)+E(xc) XCENC = 1529.42066555 + PAW double counting = 62541.68393961 -61934.44495663 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4722.40259248 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.13696038 eV + + energy without entropy = -1014.13696038 energy(sigma->0) = -1014.13696038 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 4) --------------------------------------- + + + POTLOK: cpu time 0.2780: real time 0.2937 + SETDIJ: cpu time 3.7278: real time 3.7296 + EDDAV: cpu time 27.7594: real time 27.7786 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0783: real time 0.0787 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.8454: real time 31.8826 + + eigenvalue-minimisations : 3384 + total energy-change (2. order) : 0.3832619E+00 (-0.1025720E+01) + number of electron 761.9999958 magnetization -0.0000000 + augmentation part -15.8640716 magnetization 0.2617403 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54820.29842390 + -Hartree energ DENC = -11004.28189257 + -exchange EXHF = 2073.64808180 + -V(xc)+E(xc) XCENC = 1530.52136214 + PAW double counting = 62277.20017796 -61669.99842509 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.65753679 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.75369845 eV + + energy without entropy = -1013.75369845 energy(sigma->0) = -1013.75369845 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 5) --------------------------------------- + + + POTLOK: cpu time 0.2772: real time 0.2948 + SETDIJ: cpu time 3.7245: real time 3.7262 + EDDAV: cpu time 27.6732: real time 27.6911 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.7548: real time 31.7921 + + eigenvalue-minimisations : 3296 + total energy-change (2. order) :-0.1126384E+00 (-0.4776244E+00) + number of electron 761.9999957 magnetization -0.0000000 + augmentation part -16.2085142 magnetization 0.2803164 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54820.29842390 + -Hartree energ DENC = -10995.90594621 + -exchange EXHF = 2068.24814089 + -V(xc)+E(xc) XCENC = 1529.90127126 + PAW double counting = 62085.89717317 -61479.03437780 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.78713230 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.86633689 eV + + energy without entropy = -1013.86633689 energy(sigma->0) = -1013.86633689 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 6) --------------------------------------- + + + POTLOK: cpu time 0.2937: real time 0.2944 + SETDIJ: cpu time 3.7317: real time 3.7331 + EDDAV: cpu time 28.2096: real time 28.2292 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0790: real time 0.0790 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.3160: real time 32.3377 + + eigenvalue-minimisations : 3712 + total energy-change (2. order) :-0.2151977E-01 (-0.1529196E+00) + number of electron 761.9999956 magnetization -0.0000000 + augmentation part -16.2587785 magnetization 0.2516395 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54820.29842390 + -Hartree energ DENC = -10996.97861750 + -exchange EXHF = 2071.20569755 + -V(xc)+E(xc) XCENC = 1530.16893100 + PAW double counting = 61960.37415822 -61352.95754938 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.51501066 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.88785667 eV + + energy without entropy = -1013.88785667 energy(sigma->0) = -1013.88785667 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 7) --------------------------------------- + + + POTLOK: cpu time 0.2811: real time 0.2936 + SETDIJ: cpu time 3.7254: real time 3.7272 + EDDAV: cpu time 27.9610: real time 27.9804 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0783: real time 0.0783 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.0480: real time 32.0816 + + eigenvalue-minimisations : 3512 + total energy-change (2. order) :-0.5192512E-01 (-0.8140840E-01) + number of electron 761.9999956 magnetization -0.0000000 + augmentation part -16.2314881 magnetization 0.2333230 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54820.29842390 + -Hartree energ DENC = -10998.29914652 + -exchange EXHF = 2071.35947153 + -V(xc)+E(xc) XCENC = 1530.32172454 + PAW double counting = 61865.96760749 -61258.19409010 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4698.90988282 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.93978178 eV + + energy without entropy = -1013.93978178 energy(sigma->0) = -1013.93978178 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 8) --------------------------------------- + + + POTLOK: cpu time 0.2773: real time 0.2951 + SETDIJ: cpu time 3.7243: real time 3.7262 + EDDAV: cpu time 28.1536: real time 28.1731 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0788: real time 0.0788 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.2361: real time 32.2753 + + eigenvalue-minimisations : 3648 + total energy-change (2. order) :-0.1573125E-01 (-0.2764889E-01) + number of electron 761.9999956 magnetization -0.0000000 + augmentation part -16.2696731 magnetization 0.2308677 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54820.29842390 + -Hartree energ DENC = -10997.49911464 + -exchange EXHF = 2070.76777309 + -V(xc)+E(xc) XCENC = 1530.24449378 + PAW double counting = 61812.33106018 -61204.50713797 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.10712157 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.95551303 eV + + energy without entropy = -1013.95551303 energy(sigma->0) = -1013.95551303 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 9) --------------------------------------- + + + POTLOK: cpu time 0.2781: real time 0.2953 + SETDIJ: cpu time 3.7230: real time 3.7248 + EDDAV: cpu time 27.9498: real time 27.9696 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0779: real time 0.0779 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.0311: real time 32.0698 + + eigenvalue-minimisations : 3504 + total energy-change (2. order) :-0.1113640E-01 (-0.1563017E-01) + number of electron 761.9999956 magnetization -0.0000000 + augmentation part -16.3145239 magnetization 0.2408767 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54820.29842390 + -Hartree energ DENC = -10998.55741617 + -exchange EXHF = 2071.14097291 + -V(xc)+E(xc) XCENC = 1530.27390570 + PAW double counting = 61776.15627681 -61168.19806194 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4698.59686084 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.96664943 eV + + energy without entropy = -1013.96664943 energy(sigma->0) = -1013.96664943 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 10) --------------------------------------- + + + POTLOK: cpu time 0.2816: real time 0.2951 + SETDIJ: cpu time 3.7214: real time 3.7232 + EDDAV: cpu time 28.2122: real time 28.2312 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0790: real time 0.0790 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.2963: real time 32.3307 + + eigenvalue-minimisations : 3696 + total energy-change (2. order) :-0.6723241E-02 (-0.6292728E-02) + number of electron 761.9999955 magnetization -0.0000000 + augmentation part -16.3425908 magnetization 0.2489146 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54820.29842390 + -Hartree energ DENC = -10998.78177393 + -exchange EXHF = 2071.14124258 + -V(xc)+E(xc) XCENC = 1530.27432878 + PAW double counting = 61754.96396345 -61146.83684036 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4698.54882729 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.97337267 eV + + energy without entropy = -1013.97337267 energy(sigma->0) = -1013.97337267 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 11) --------------------------------------- + + + POTLOK: cpu time 0.2937: real time 0.2948 + SETDIJ: cpu time 3.7213: real time 3.7228 + EDDAV: cpu time 28.1024: real time 28.1230 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0786: real time 0.0786 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.1982: real time 32.2214 + + eigenvalue-minimisations : 3624 + total energy-change (2. order) :-0.3281314E-02 (-0.3940605E-02) + number of electron 761.9999955 magnetization -0.0000000 + augmentation part -16.3624442 magnetization 0.2527272 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54820.29842390 + -Hartree energ DENC = -10998.61938952 + -exchange EXHF = 2071.08611010 + -V(xc)+E(xc) XCENC = 1530.25642262 + PAW double counting = 61740.97867135 -61132.69502215 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4698.79798050 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.97665398 eV + + energy without entropy = -1013.97665398 energy(sigma->0) = -1013.97665398 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 12) --------------------------------------- + + + POTLOK: cpu time 0.2797: real time 0.2953 + SETDIJ: cpu time 3.7198: real time 3.7218 + EDDAV: cpu time 27.6938: real time 27.7128 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0786: real time 0.0786 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.7739: real time 31.8106 + + eigenvalue-minimisations : 3352 + total energy-change (2. order) :-0.2487666E-02 (-0.2197803E-02) + number of electron 761.9999955 magnetization -0.0000000 + augmentation part -16.3704753 magnetization 0.2517742 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54820.29842390 + -Hartree energ DENC = -10998.49927499 + -exchange EXHF = 2071.11962107 + -V(xc)+E(xc) XCENC = 1530.24693692 + PAW double counting = 61732.89467716 -61124.48065802 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.07497789 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.97914165 eV + + energy without entropy = -1013.97914165 energy(sigma->0) = -1013.97914165 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 13) --------------------------------------- + + + POTLOK: cpu time 0.2938: real time 0.2944 + SETDIJ: cpu time 3.7211: real time 3.7229 + EDDAV: cpu time 28.0410: real time 28.0617 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.1360: real time 32.1591 + + eigenvalue-minimisations : 3592 + total energy-change (2. order) :-0.1656359E-02 (-0.1354793E-02) + number of electron 761.9999955 magnetization -0.0000000 + augmentation part -16.3756740 magnetization 0.2513346 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54820.29842390 + -Hartree energ DENC = -10998.46691636 + -exchange EXHF = 2071.12757910 + -V(xc)+E(xc) XCENC = 1530.23833930 + PAW double counting = 61727.53017607 -61119.02591566 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.19859456 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.98079801 eV + + energy without entropy = -1013.98079801 energy(sigma->0) = -1013.98079801 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 14) --------------------------------------- + + + POTLOK: cpu time 0.2781: real time 0.2952 + SETDIJ: cpu time 3.7185: real time 3.7204 + EDDAV: cpu time 27.8833: real time 27.9016 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0787: real time 0.0787 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.9610: real time 31.9984 + + eigenvalue-minimisations : 3472 + total energy-change (2. order) :-0.1103583E-02 (-0.9142930E-03) + number of electron 761.9999955 magnetization -0.0000000 + augmentation part -16.3803531 magnetization 0.2523256 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54820.29842390 + -Hartree energ DENC = -10998.45308384 + -exchange EXHF = 2071.13384618 + -V(xc)+E(xc) XCENC = 1530.23038347 + PAW double counting = 61724.59647943 -61116.03175221 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.27230872 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.98190159 eV + + energy without entropy = -1013.98190159 energy(sigma->0) = -1013.98190159 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 15) --------------------------------------- + + + POTLOK: cpu time 0.2789: real time 0.2945 + SETDIJ: cpu time 3.7224: real time 3.7244 + EDDAV: cpu time 27.7304: real time 27.7491 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0774: real time 0.0778 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.8114: real time 31.8481 + + eigenvalue-minimisations : 3344 + total energy-change (2. order) :-0.8850614E-03 (-0.6655087E-03) + number of electron 761.9999955 magnetization -0.0000000 + augmentation part -16.3860773 magnetization 0.2546734 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54820.29842390 + -Hartree energ DENC = -10998.47039626 + -exchange EXHF = 2071.14118641 + -V(xc)+E(xc) XCENC = 1530.22533319 + PAW double counting = 61722.56701861 -61113.95533749 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.30512522 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.98278665 eV + + energy without entropy = -1013.98278665 energy(sigma->0) = -1013.98278665 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 16) --------------------------------------- + + + POTLOK: cpu time 0.2819: real time 0.2956 + SETDIJ: cpu time 3.7120: real time 3.7138 + EDDAV: cpu time 27.6021: real time 27.6216 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.6755: real time 31.7106 + + eigenvalue-minimisations : 3264 + total energy-change (2. order) :-0.7037266E-03 (-0.5149779E-03) + number of electron 761.9999955 magnetization -0.0000000 + augmentation part -16.3900557 magnetization 0.2563174 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54820.29842390 + -Hartree energ DENC = -10998.43678608 + -exchange EXHF = 2071.14168368 + -V(xc)+E(xc) XCENC = 1530.22108878 + PAW double counting = 61721.23375774 -61112.58207221 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.37569640 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.98349038 eV + + energy without entropy = -1013.98349038 energy(sigma->0) = -1013.98349038 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 17) --------------------------------------- + + + POTLOK: cpu time 0.2805: real time 0.2973 + SETDIJ: cpu time 3.7203: real time 3.7216 + EDDAV: cpu time 27.6455: real time 27.6638 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0787: real time 0.0787 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.7271: real time 31.7634 + + eigenvalue-minimisations : 3208 + total energy-change (2. order) :-0.5828790E-03 (-0.4112492E-03) + number of electron 761.9999955 magnetization -0.0000000 + augmentation part -16.3924102 magnetization 0.2568585 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54820.29842390 + -Hartree energ DENC = -10998.38984893 + -exchange EXHF = 2071.14169477 + -V(xc)+E(xc) XCENC = 1530.21776672 + PAW double counting = 61720.22727434 -61111.54343466 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.45205960 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.98407326 eV + + energy without entropy = -1013.98407326 energy(sigma->0) = -1013.98407326 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 18) --------------------------------------- + + + POTLOK: cpu time 0.2968: real time 0.2972 + SETDIJ: cpu time 3.7201: real time 3.7219 + EDDAV: cpu time 27.5108: real time 27.5297 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0786: real time 0.0786 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.6085: real time 31.6295 + + eigenvalue-minimisations : 3216 + total energy-change (2. order) :-0.5208435E-03 (-0.3193616E-03) + number of electron 761.9999955 magnetization -0.0000000 + augmentation part -16.3936888 magnetization 0.2572923 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54820.29842390 + -Hartree energ DENC = -10998.34488328 + -exchange EXHF = 2071.14309602 + -V(xc)+E(xc) XCENC = 1530.21509384 + PAW double counting = 61719.58696005 -61110.88035207 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.51904276 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.98459410 eV + + energy without entropy = -1013.98459410 energy(sigma->0) = -1013.98459410 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 19) --------------------------------------- + + + POTLOK: cpu time 0.2772: real time 0.2941 + SETDIJ: cpu time 3.7170: real time 3.7190 + EDDAV: cpu time 27.5158: real time 27.5354 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.5896: real time 31.6280 + + eigenvalue-minimisations : 3200 + total energy-change (2. order) :-0.4510049E-03 (-0.2577460E-03) + number of electron 761.9999955 magnetization -0.0000000 + augmentation part -16.3948025 magnetization 0.2578472 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54820.29842390 + -Hartree energ DENC = -10998.31884462 + -exchange EXHF = 2071.14441766 + -V(xc)+E(xc) XCENC = 1530.21294889 + PAW double counting = 61719.12754585 -61110.40555151 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.56009549 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.98504511 eV + + energy without entropy = -1013.98504511 energy(sigma->0) = -1013.98504511 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 20) --------------------------------------- + + + POTLOK: cpu time 0.2782: real time 0.2955 + SETDIJ: cpu time 3.7194: real time 3.7208 + EDDAV: cpu time 27.5525: real time 27.5727 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0822: real time 0.0822 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.6344: real time 31.6733 + + eigenvalue-minimisations : 3104 + total energy-change (2. order) :-0.4036705E-03 (-0.2214153E-03) + number of electron 761.9999955 magnetization -0.0000000 + augmentation part -16.3960656 magnetization 0.2586953 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54820.29842390 + -Hartree energ DENC = -10998.29826343 + -exchange EXHF = 2071.14531498 + -V(xc)+E(xc) XCENC = 1530.21127339 + PAW double counting = 61718.81943931 -61110.08600340 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.59174372 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.98544878 eV + + energy without entropy = -1013.98544878 energy(sigma->0) = -1013.98544878 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 21) --------------------------------------- + + + POTLOK: cpu time 0.2820: real time 0.2959 + SETDIJ: cpu time 3.7250: real time 3.7268 + EDDAV: cpu time 27.2560: real time 27.2740 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0833: real time 0.0833 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.3482: real time 31.3820 + + eigenvalue-minimisations : 3016 + total energy-change (2. order) :-0.3650355E-03 (-0.1957164E-03) + number of electron 761.9999955 magnetization -0.0000000 + augmentation part -16.3972077 magnetization 0.2594329 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54820.29842390 + -Hartree energ DENC = -10998.27594208 + -exchange EXHF = 2071.14565874 + -V(xc)+E(xc) XCENC = 1530.21012116 + PAW double counting = 61718.55858655 -61109.81556350 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.62320879 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.98581381 eV + + energy without entropy = -1013.98581381 energy(sigma->0) = -1013.98581381 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 22) --------------------------------------- + + + POTLOK: cpu time 0.2778: real time 0.2955 + SETDIJ: cpu time 3.7209: real time 3.7223 + EDDAV: cpu time 27.2203: real time 27.2394 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.1035: real time 0.1035 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.3246: real time 31.3628 + + eigenvalue-minimisations : 2984 + total energy-change (2. order) :-0.3313191E-03 (-0.1747818E-03) + number of electron 761.9999955 magnetization -0.0000000 + augmentation part -16.3979651 magnetization 0.2598464 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54820.29842390 + -Hartree energ DENC = -10998.25044092 + -exchange EXHF = 2071.14571828 + -V(xc)+E(xc) XCENC = 1530.20919538 + PAW double counting = 61718.33913612 -61109.58802277 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.65626534 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.98614513 eV + + energy without entropy = -1013.98614513 energy(sigma->0) = -1013.98614513 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 23) --------------------------------------- + + + POTLOK: cpu time 0.2953: real time 0.2954 + SETDIJ: cpu time 3.7154: real time 3.7173 + EDDAV: cpu time 27.1327: real time 27.1524 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0785: real time 0.0785 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.2241: real time 31.2458 + + eigenvalue-minimisations : 2912 + total energy-change (2. order) :-0.3039582E-03 (-0.1559852E-03) + number of electron 761.9999955 magnetization -0.0000000 + augmentation part -16.3984081 magnetization 0.2600627 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54820.29842390 + -Hartree energ DENC = -10998.22818200 + -exchange EXHF = 2071.14613239 + -V(xc)+E(xc) XCENC = 1530.20845854 + PAW double counting = 61718.16604227 -61109.40872298 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.68471141 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.98644909 eV + + energy without entropy = -1013.98644909 energy(sigma->0) = -1013.98644909 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 24) --------------------------------------- + + + POTLOK: cpu time 0.2810: real time 0.2956 + SETDIJ: cpu time 3.7206: real time 3.7225 + EDDAV: cpu time 26.8583: real time 26.8775 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0788: real time 0.0789 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.9410: real time 30.9766 + + eigenvalue-minimisations : 2736 + total energy-change (2. order) :-0.2781374E-03 (-0.1405701E-03) + number of electron 761.9999955 magnetization -0.0000000 + augmentation part -16.3987436 magnetization 0.2604077 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54820.29842390 + -Hartree energ DENC = -10998.20939890 + -exchange EXHF = 2071.14614362 + -V(xc)+E(xc) XCENC = 1530.20777697 + PAW double counting = 61718.03760160 -61109.27579899 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.70758562 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.98672723 eV + + energy without entropy = -1013.98672723 energy(sigma->0) = -1013.98672723 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 25) --------------------------------------- + + + POTLOK: cpu time 0.2942: real time 0.2943 + SETDIJ: cpu time 3.7207: real time 3.7227 + EDDAV: cpu time 26.9488: real time 26.9674 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0786: real time 0.0786 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.0443: real time 31.0651 + + eigenvalue-minimisations : 2744 + total energy-change (2. order) :-0.2555420E-03 (-0.1287752E-03) + number of electron 761.9999955 magnetization -0.0000000 + augmentation part -16.3991557 magnetization 0.2607967 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54820.29842390 + -Hartree energ DENC = -10998.19340871 + -exchange EXHF = 2071.14615998 + -V(xc)+E(xc) XCENC = 1530.20725493 + PAW double counting = 61717.94139076 -61109.17618402 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.72672982 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.98698277 eV + + energy without entropy = -1013.98698277 energy(sigma->0) = -1013.98698277 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 26) --------------------------------------- + + + POTLOK: cpu time 0.2788: real time 0.2952 + SETDIJ: cpu time 3.7158: real time 3.7176 + EDDAV: cpu time 26.8857: real time 26.9042 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0783: real time 0.0783 + MIXING: cpu time 0.0012: real time 0.0012 + -------------------------------------------- + LOOP: cpu time 30.9610: real time 30.9978 + + eigenvalue-minimisations : 2696 + total energy-change (2. order) :-0.2359318E-03 (-0.1190236E-03) + number of electron 761.9999955 magnetization -0.0000000 + augmentation part -16.3995445 magnetization 0.2611436 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54820.29842390 + -Hartree energ DENC = -10998.17772526 + -exchange EXHF = 2071.14616808 + -V(xc)+E(xc) XCENC = 1530.20684929 + PAW double counting = 61717.85558377 -61109.08743437 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.74519431 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.98721870 eV + + energy without entropy = -1013.98721870 energy(sigma->0) = -1013.98721870 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 27) --------------------------------------- + + + POTLOK: cpu time 0.2778: real time 0.2940 + SETDIJ: cpu time 3.7229: real time 3.7246 + EDDAV: cpu time 26.9494: real time 26.9679 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0770: real time 0.0770 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 31.0295: real time 31.0658 + + eigenvalue-minimisations : 2768 + total energy-change (2. order) :-0.2188823E-03 (-0.1103446E-03) + number of electron 761.9999955 magnetization 0.0000000 + augmentation part -16.3998405 magnetization 0.2613811 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54820.29842390 + -Hartree energ DENC = -10998.16300302 + -exchange EXHF = 2071.14628203 + -V(xc)+E(xc) XCENC = 1530.20653526 + PAW double counting = 61717.77890011 -61109.00818911 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.76249697 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.98743758 eV + + energy without entropy = -1013.98743758 energy(sigma->0) = -1013.98743758 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 28) --------------------------------------- + + + POTLOK: cpu time 0.2771: real time 0.2946 + SETDIJ: cpu time 3.7234: real time 3.7253 + EDDAV: cpu time 26.6497: real time 26.6685 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0833: real time 0.0834 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.7356: real time 30.7738 + + eigenvalue-minimisations : 2536 + total energy-change (2. order) :-0.2039466E-03 (-0.1024850E-03) + number of electron 761.9999955 magnetization 0.0000000 + augmentation part -16.4000566 magnetization 0.2615809 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54820.29842390 + -Hartree energ DENC = -10998.15001247 + -exchange EXHF = 2071.14639397 + -V(xc)+E(xc) XCENC = 1530.20626683 + PAW double counting = 61717.71376072 -61108.94094264 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.77764203 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.98764153 eV + + energy without entropy = -1013.98764153 energy(sigma->0) = -1013.98764153 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 29) --------------------------------------- + + + POTLOK: cpu time 0.2940: real time 0.2942 + SETDIJ: cpu time 3.7164: real time 3.7184 + EDDAV: cpu time 26.7333: real time 26.7534 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0794: real time 0.0794 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.8251: real time 30.8474 + + eigenvalue-minimisations : 2640 + total energy-change (2. order) :-0.1907011E-03 (-0.9575102E-04) + number of electron 761.9999955 magnetization 0.0000000 + augmentation part -16.4002753 magnetization 0.2617789 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54820.29842390 + -Hartree energ DENC = -10998.13846642 + -exchange EXHF = 2071.14635499 + -V(xc)+E(xc) XCENC = 1530.20600469 + PAW double counting = 61717.65974067 -61108.88524943 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.79075083 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.98783223 eV + + energy without entropy = -1013.98783223 energy(sigma->0) = -1013.98783223 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 30) --------------------------------------- + + + POTLOK: cpu time 0.2959: real time 0.2960 + SETDIJ: cpu time 3.7216: real time 3.7235 + EDDAV: cpu time 26.4651: real time 26.4827 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0781: real time 0.0781 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.5627: real time 30.5824 + + eigenvalue-minimisations : 2440 + total energy-change (2. order) :-0.1789098E-03 (-0.8982437E-04) + number of electron 761.9999955 magnetization 0.0000000 + augmentation part -16.4004746 magnetization 0.2619865 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54820.29842390 + -Hartree energ DENC = -10998.12840697 + -exchange EXHF = 2071.14642324 + -V(xc)+E(xc) XCENC = 1530.20578315 + PAW double counting = 61717.61446115 -61108.83851729 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.80228852 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.98801114 eV + + energy without entropy = -1013.98801114 energy(sigma->0) = -1013.98801114 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 31) --------------------------------------- + + + POTLOK: cpu time 0.2824: real time 0.2963 + SETDIJ: cpu time 3.7177: real time 3.7191 + EDDAV: cpu time 26.6721: real time 26.6899 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0781: real time 0.0781 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.7524: real time 30.7855 + + eigenvalue-minimisations : 2592 + total energy-change (2. order) :-0.1684967E-03 (-0.8472666E-04) + number of electron 761.9999955 magnetization 0.0000000 + augmentation part -16.4006467 magnetization 0.2621571 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54820.29842390 + -Hartree energ DENC = -10998.11896166 + -exchange EXHF = 2071.14647747 + -V(xc)+E(xc) XCENC = 1530.20560603 + PAW double counting = 61717.57377186 -61108.79653511 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.81307232 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.98817964 eV + + energy without entropy = -1013.98817964 energy(sigma->0) = -1013.98817964 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 32) --------------------------------------- + + + POTLOK: cpu time 0.2951: real time 0.2953 + SETDIJ: cpu time 3.7176: real time 3.7195 + EDDAV: cpu time 26.5517: real time 26.5694 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.6439: real time 30.6638 + + eigenvalue-minimisations : 2416 + total energy-change (2. order) :-0.1592548E-03 (-0.8006770E-04) + number of electron 761.9999955 magnetization 0.0000000 + augmentation part -16.4007800 magnetization 0.2623031 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54820.29842390 + -Hartree energ DENC = -10998.11029194 + -exchange EXHF = 2071.14653725 + -V(xc)+E(xc) XCENC = 1530.20545631 + PAW double counting = 61717.53863209 -61108.76026025 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.82294645 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.98833889 eV + + energy without entropy = -1013.98833889 energy(sigma->0) = -1013.98833889 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 33) --------------------------------------- + + + POTLOK: cpu time 0.2841: real time 0.2964 + SETDIJ: cpu time 3.7130: real time 3.7150 + EDDAV: cpu time 26.6917: real time 26.7093 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0792: real time 0.0792 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 30.7700: real time 30.8018 + + eigenvalue-minimisations : 2512 + total energy-change (2. order) :-0.1510362E-03 (-0.7592795E-04) + number of electron 761.9999955 magnetization 0.0000000 + augmentation part -16.4009035 magnetization 0.2624273 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54820.29842390 + -Hartree energ DENC = -10998.10242992 + -exchange EXHF = 2071.14657530 + -V(xc)+E(xc) XCENC = 1530.20532536 + PAW double counting = 61717.50823000 -61108.72891504 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.83180974 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.98848993 eV + + energy without entropy = -1013.98848993 energy(sigma->0) = -1013.98848993 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 34) --------------------------------------- + + + POTLOK: cpu time 0.2770: real time 0.2946 + SETDIJ: cpu time 3.7155: real time 3.7168 + EDDAV: cpu time 26.3952: real time 26.4122 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0795: real time 0.0795 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.4694: real time 30.5053 + + eigenvalue-minimisations : 2392 + total energy-change (2. order) :-0.1436188E-03 (-0.7219553E-04) + number of electron 761.9999955 magnetization 0.0000000 + augmentation part -16.4010177 magnetization 0.2625534 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54820.29842390 + -Hartree energ DENC = -10998.09554021 + -exchange EXHF = 2071.14663918 + -V(xc)+E(xc) XCENC = 1530.20520717 + PAW double counting = 61717.48248822 -61108.70235681 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.83960520 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.98863355 eV + + energy without entropy = -1013.98863355 energy(sigma->0) = -1013.98863355 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 35) --------------------------------------- + + + POTLOK: cpu time 0.2960: real time 0.2962 + SETDIJ: cpu time 3.7242: real time 3.7260 + EDDAV: cpu time 26.3583: real time 26.3755 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0795: real time 0.0795 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.4602: real time 30.4795 + + eigenvalue-minimisations : 2400 + total energy-change (2. order) :-0.1369151E-03 (-0.6884222E-04) + number of electron 761.9999955 magnetization 0.0000000 + augmentation part -16.4011280 magnetization 0.2626683 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54820.29842390 + -Hartree energ DENC = -10998.08931617 + -exchange EXHF = 2071.14669623 + -V(xc)+E(xc) XCENC = 1530.20510634 + PAW double counting = 61717.45926651 -61108.67841636 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.84664111 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.98877046 eV + + energy without entropy = -1013.98877046 energy(sigma->0) = -1013.98877046 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 36) --------------------------------------- + + + POTLOK: cpu time 0.2769: real time 0.2947 + SETDIJ: cpu time 3.7151: real time 3.7165 + EDDAV: cpu time 26.4046: real time 26.4213 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0783: real time 0.0783 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.4770: real time 30.5128 + + eigenvalue-minimisations : 2352 + total energy-change (2. order) :-0.1308028E-03 (-0.6580099E-04) + number of electron 761.9999955 magnetization 0.0000000 + augmentation part -16.4012207 magnetization 0.2627773 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54820.29842390 + -Hartree energ DENC = -10998.08357255 + -exchange EXHF = 2071.14675788 + -V(xc)+E(xc) XCENC = 1530.20501546 + PAW double counting = 61717.43841944 -61108.65690482 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.85315078 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.98890127 eV + + energy without entropy = -1013.98890127 energy(sigma->0) = -1013.98890127 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 37) --------------------------------------- + + + POTLOK: cpu time 0.2958: real time 0.2958 + SETDIJ: cpu time 3.7151: real time 3.7168 + EDDAV: cpu time 26.3147: real time 26.3313 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0779: real time 0.0779 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.4056: real time 30.4240 + + eigenvalue-minimisations : 2280 + total energy-change (2. order) :-0.1252422E-03 (-0.6300872E-04) + number of electron 761.9999955 magnetization 0.0000000 + augmentation part -16.4013010 magnetization 0.2628668 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54820.29842390 + -Hartree energ DENC = -10998.07837065 + -exchange EXHF = 2071.14683383 + -V(xc)+E(xc) XCENC = 1530.20494511 + PAW double counting = 61717.41980685 -61108.63770484 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.85907092 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.98902651 eV + + energy without entropy = -1013.98902651 energy(sigma->0) = -1013.98902651 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 38) --------------------------------------- + + + POTLOK: cpu time 0.2809: real time 0.2946 + SETDIJ: cpu time 3.7161: real time 3.7174 + EDDAV: cpu time 26.2565: real time 26.2772 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0781: real time 0.0782 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.3336: real time 30.3694 + + eigenvalue-minimisations : 2304 + total energy-change (2. order) :-0.1201411E-03 (-0.6047090E-04) + number of electron 761.9999955 magnetization 0.0000000 + augmentation part -16.4013648 magnetization 0.2629487 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54820.29842390 + -Hartree energ DENC = -10998.07357471 + -exchange EXHF = 2071.14688843 + -V(xc)+E(xc) XCENC = 1530.20487596 + PAW double counting = 61717.40307765 -61108.62046139 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.86448670 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.98914665 eV + + energy without entropy = -1013.98914665 energy(sigma->0) = -1013.98914665 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 39) --------------------------------------- + + + POTLOK: cpu time 0.2825: real time 0.2940 + SETDIJ: cpu time 3.7133: real time 3.7153 + EDDAV: cpu time 26.1749: real time 26.1951 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0778: real time 0.0779 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.2508: real time 30.2844 + + eigenvalue-minimisations : 2280 + total energy-change (2. order) :-0.1154380E-03 (-0.5808858E-04) + number of electron 761.9999955 magnetization 0.0000000 + augmentation part -16.4014225 magnetization 0.2630228 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54820.29842390 + -Hartree energ DENC = -10998.06940569 + -exchange EXHF = 2071.14696657 + -V(xc)+E(xc) XCENC = 1530.20482196 + PAW double counting = 61717.38860778 -61108.60556281 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.86922400 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.98926209 eV + + energy without entropy = -1013.98926209 energy(sigma->0) = -1013.98926209 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 40) --------------------------------------- + + + POTLOK: cpu time 0.2800: real time 0.2958 + SETDIJ: cpu time 3.7309: real time 3.7329 + EDDAV: cpu time 26.2052: real time 26.2236 + DOS: cpu time 0.0012: real time 0.0012 + -------------------------------------------- + LOOP: cpu time 30.2173: real time 30.2535 + + eigenvalue-minimisations : 2256 + total energy-change (2. order) :-0.1110663E-03 (-0.5591292E-04) + number of electron 761.9999955 magnetization 0.0000000 + augmentation part -16.4014225 magnetization 0.2630228 + + Free energy of the ion-electron system (eV) + 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The forces and other quantities evaluated | +| might not be reliable so examine the results carefully. If you find | +| spurious results, we suggest increasing NELM, if you were close to | +| convergence or switching to a different ALGO or adjusting the | +| density mixing parameters otherwise. | +| | + ----------------------------------------------------------------------------- + + + optimized coefficients for linear combined projectors, energy window -32.65 11.05 + species Ce NT= 1 L= 0 0.989 -0.097 + species Ce NT= 1 L= 1 0.969 -0.001 + species Ce NT= 1 L= 2 0.726 -0.776 + species Ce NT= 1 L= 3 0.984 0.987 + species O NT= 2 L= 0 0.901 -0.969 + species O NT= 2 L= 1 0.851 -0.934 + + + + total charge + +# of ion s p d f tot +-------------------------------------------------- + 1 2.034 5.847 0.975 0.798 9.654 + 2 2.036 5.843 1.013 0.809 9.701 + 3 2.035 5.842 0.992 0.818 9.688 + 4 2.037 5.847 1.008 0.809 9.701 + 5 2.035 5.850 0.977 0.796 9.657 + 6 2.030 5.839 0.943 0.774 9.586 + 7 2.033 5.844 0.956 0.794 9.627 + 8 2.037 5.850 0.999 0.807 9.693 + 9 2.076 5.772 0.740 1.192 9.780 + 10 2.032 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-0.063529 -0.704006 -0.162804 + 3.97840 9.38325 6.74217 0.368882 0.436735 -0.307636 + 1.25774 4.12663 9.35139 0.278212 -0.040209 0.576724 + 4.03544 6.79377 9.58159 0.557258 -0.972333 0.101390 + 6.75597 9.54036 9.33045 0.224459 -0.349996 0.451987 + 1.49143 9.47124 9.44127 -0.181584 0.120748 -0.449860 + ----------------------------------------------------------------------------------- + total drift: 0.067046 0.080619 0.055444 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -1013.98937315 eV + + energy without entropy= -1013.98937315 energy(sigma->0) = -1013.98937315 + + d Force = 0.9249967E+01[ 0.481E+00, 0.180E+02] d Energy = 0.8962053E+01 0.288E+00 + d Force = 0.2306596E+03[ 0.533E+02, 0.408E+03] d Ewald = 0.2285682E+03 0.209E+01 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 4.0169: real time 4.0188 + + +-------------------------------------------------------------------------------------------------------- + + + Conjugate gradient step on ions: + trial-energy change: -8.962053 1 .order -9.249967 -18.018437 -0.481497 + (g-gl).g = 0.207E+02 g.g = 0.248E+02 gl.gl = 0.584E+02 + g(Force) = 0.248E+02 g(Stress)= 0.000E+00 ortho =-0.460E+01 + gamma = 0.35353 + trial = 0.77782 + opt step = 0.80159 (harmonic = 0.79918) maximal distance =0.16270318 + next E = -1013.996722 (d E = -8.96940) + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0275: real time 0.0510 + FEWALD: cpu time 0.0042: real time 0.0042 + + real space projection operators: + total allocation : 64558.12 KBytes + max/ min on nodes : 4818.88 3683.38 + + ORTHCH: cpu time 0.2141: real time 0.2141 + LOOP+: cpu time 1317.1779: real time 1318.5113 + + +--------------------------------------- Ionic step 12 ------------------------------------------- + + + + +--------------------------------------- Iteration 12( 1) --------------------------------------- + + + POTLOK: cpu time 0.2664: real time 0.2669 + SETDIJ: cpu time 3.6918: real time 3.6934 + EDDAV: cpu time 25.9999: real time 26.0192 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0791: real time 0.0791 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.0394: real time 30.0607 + + eigenvalue-minimisations : 1984 + total energy-change (2. order) : 0.6129153E-01 (-0.3591386E+00) + number of electron 761.9999956 magnetization 0.0000000 + augmentation part -16.4077536 magnetization 0.2616383 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54821.76708655 + -Hartree energ DENC = -10996.40605773 + -exchange EXHF = 2071.14581627 + -V(xc)+E(xc) XCENC = 1530.20222834 + PAW double counting = 61717.36487767 -61108.58112518 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.99958138 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.92797056 eV + + energy without entropy = -1013.92797056 energy(sigma->0) = -1013.92797056 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 2) --------------------------------------- + + + POTLOK: cpu time 0.2803: real time 0.2953 + SETDIJ: cpu time 3.7389: real time 3.7405 + EDDAV: cpu time 27.3941: real time 27.4143 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0783: real time 0.0783 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.4937: real time 31.5305 + + eigenvalue-minimisations : 3032 + total energy-change (2. order) :-0.6357982E-01 (-0.3295329E-01) + number of electron 761.9999956 magnetization 0.0000000 + augmentation part -16.4030564 magnetization 0.2629801 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54821.76708655 + -Hartree energ DENC = -10996.36372354 + -exchange EXHF = 2071.17168307 + -V(xc)+E(xc) XCENC = 1530.20457767 + PAW double counting = 61720.23181288 -61111.43949676 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.14227513 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.99155038 eV + + energy without entropy = -1013.99155038 energy(sigma->0) = -1013.99155038 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 3) --------------------------------------- + + + POTLOK: cpu time 0.2825: real time 0.2945 + SETDIJ: cpu time 3.7212: real time 3.7232 + EDDAV: cpu time 27.7765: real time 27.7972 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0790: real time 0.0790 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.8613: real time 31.8960 + + eigenvalue-minimisations : 3320 + total energy-change (2. order) :-0.5580571E-02 (-0.3388636E-02) + number of electron 761.9999956 magnetization 0.0000000 + augmentation part -16.4050892 magnetization 0.2666518 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54821.76708655 + -Hartree energ DENC = -10996.40342849 + -exchange EXHF = 2071.15677513 + -V(xc)+E(xc) XCENC = 1530.20549678 + PAW double counting = 61720.37375972 -61111.58402917 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.09157637 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.99713095 eV + + energy without entropy = -1013.99713095 energy(sigma->0) = -1013.99713095 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 4) --------------------------------------- + + + POTLOK: cpu time 0.2874: real time 0.2949 + SETDIJ: cpu time 3.7181: real time 3.7200 + EDDAV: cpu time 27.8753: real time 27.8956 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0784: real time 0.0784 + MIXING: cpu time 0.0009: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.9614: real time 31.9912 + + eigenvalue-minimisations : 3408 + total energy-change (2. order) : 0.3493368E-03 (-0.1092273E-02) + number of electron 761.9999956 magnetization 0.0000000 + augmentation part -16.4096860 magnetization 0.2687789 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54821.76708655 + -Hartree energ DENC = -10996.31474973 + -exchange EXHF = 2071.12023593 + -V(xc)+E(xc) XCENC = 1530.20058452 + PAW double counting = 61719.81618229 -61111.01923355 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.14567251 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.99678161 eV + + energy without entropy = -1013.99678161 energy(sigma->0) = -1013.99678161 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 5) --------------------------------------- + + + POTLOK: cpu time 0.2784: real time 0.2954 + SETDIJ: cpu time 3.7237: real time 3.7255 + EDDAV: cpu time 27.6583: real time 27.6764 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0785: real time 0.0785 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.7410: real time 31.7780 + + eigenvalue-minimisations : 3240 + total energy-change (2. order) :-0.2631067E-03 (-0.5337356E-03) + number of electron 761.9999956 magnetization 0.0000000 + augmentation part -16.4100032 magnetization 0.2680095 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54821.76708655 + -Hartree energ DENC = -10996.20835875 + -exchange EXHF = 2071.12512282 + -V(xc)+E(xc) XCENC = 1530.19992442 + PAW double counting = 61719.30427042 -61110.49022300 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.27365206 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.99704472 eV + + energy without entropy = -1013.99704472 energy(sigma->0) = -1013.99704472 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 6) --------------------------------------- + + + POTLOK: cpu time 0.2953: real time 0.2954 + SETDIJ: cpu time 3.7182: real time 3.7201 + EDDAV: cpu time 28.1451: real time 28.1666 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0782: real time 0.0782 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.2388: real time 32.2622 + + eigenvalue-minimisations : 3632 + total energy-change (2. order) :-0.1465167E-03 (-0.2181342E-03) + number of electron 761.9999956 magnetization 0.0000000 + augmentation part -16.4080254 magnetization 0.2666978 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54821.76708655 + -Hartree energ DENC = -10996.14784500 + -exchange EXHF = 2071.12982850 + -V(xc)+E(xc) XCENC = 1530.20006906 + PAW double counting = 61718.97491006 -61110.15109587 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.34892944 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.99719123 eV + + energy without entropy = -1013.99719123 energy(sigma->0) = -1013.99719123 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 7) --------------------------------------- + + + POTLOK: cpu time 0.2797: real time 0.2950 + SETDIJ: cpu time 3.7175: real time 3.7196 + EDDAV: cpu time 27.8658: real time 27.8853 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0788: real time 0.0788 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.9440: real time 31.9808 + + eigenvalue-minimisations : 3448 + total energy-change (2. order) :-0.1450250E-03 (-0.1265479E-03) + number of electron 761.9999956 magnetization 0.0000000 + augmentation part -16.4071033 magnetization 0.2660915 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54821.76708655 + -Hartree energ DENC = -10996.11529234 + -exchange EXHF = 2071.12474595 + -V(xc)+E(xc) XCENC = 1530.19813248 + PAW double counting = 61718.83130141 -61110.00783082 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.37426438 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.99733626 eV + + energy without entropy = -1013.99733626 energy(sigma->0) = -1013.99733626 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 8) --------------------------------------- + + + POTLOK: cpu time 0.2779: real time 0.2957 + SETDIJ: cpu time 3.7177: real time 3.7198 + EDDAV: cpu time 28.0765: real time 28.0951 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0804: real time 0.0804 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.1547: real time 32.1932 + + eigenvalue-minimisations : 3616 + total energy-change (2. order) :-0.1091551E-03 (-0.7604766E-04) + number of electron 761.9999956 magnetization 0.0000000 + augmentation part -16.4070546 magnetization 0.2661653 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54821.76708655 + -Hartree energ DENC = -10996.14053473 + -exchange EXHF = 2071.13211326 + -V(xc)+E(xc) XCENC = 1530.19881981 + PAW double counting = 61718.70882723 -61109.88735232 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.35519011 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.99744541 eV + + energy without entropy = -1013.99744541 energy(sigma->0) = -1013.99744541 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 9) --------------------------------------- + + + POTLOK: cpu time 0.2803: real time 0.2942 + SETDIJ: cpu time 3.7192: real time 3.7211 + EDDAV: cpu time 27.8640: real time 27.8838 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0796: real time 0.0796 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.9454: real time 31.9809 + + eigenvalue-minimisations : 3456 + total energy-change (2. order) :-0.1011900E-03 (-0.5832821E-04) + number of electron 761.9999956 magnetization 0.0000000 + augmentation part -16.4075374 magnetization 0.2664505 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54821.76708655 + -Hartree energ DENC = -10996.16085065 + -exchange EXHF = 2071.13330112 + -V(xc)+E(xc) XCENC = 1530.19950691 + PAW double counting = 61718.60058269 -61109.78003659 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.33592153 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.99754660 eV + + energy without entropy = -1013.99754660 energy(sigma->0) = -1013.99754660 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 10) --------------------------------------- + + + POTLOK: cpu time 0.2792: real time 0.2956 + SETDIJ: cpu time 3.7141: real time 3.7161 + EDDAV: cpu time 27.8370: real time 27.8572 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.9100: real time 31.9486 + + eigenvalue-minimisations : 3424 + total energy-change (2. order) :-0.9202413E-04 (-0.4923386E-04) + number of electron 761.9999956 magnetization 0.0000000 + augmentation part -16.4077590 magnetization 0.2666334 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54821.76708655 + -Hartree energ DENC = -10996.15992437 + -exchange EXHF = 2071.13168540 + -V(xc)+E(xc) XCENC = 1530.19958290 + PAW double counting = 61718.50062486 -61109.67964959 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.33582928 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.99763863 eV + + energy without entropy = -1013.99763863 energy(sigma->0) = -1013.99763863 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 11) --------------------------------------- + + + POTLOK: cpu time 0.2952: real time 0.2953 + SETDIJ: cpu time 3.7159: real time 3.7179 + EDDAV: cpu time 27.6539: real time 27.6744 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0782: real time 0.0782 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.7454: real time 31.7679 + + eigenvalue-minimisations : 3264 + total energy-change (2. order) :-0.8741526E-04 (-0.4578855E-04) + number of electron 761.9999956 magnetization 0.0000000 + augmentation part -16.4077588 magnetization 0.2666109 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54821.76708655 + -Hartree energ DENC = -10996.15216727 + -exchange EXHF = 2071.13095139 + -V(xc)+E(xc) XCENC = 1530.19944842 + PAW double counting = 61718.42952130 -61109.60788374 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.34346760 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.99772604 eV + + energy without entropy = -1013.99772604 energy(sigma->0) = -1013.99772604 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 12) --------------------------------------- + + + POTLOK: cpu time 0.2784: real time 0.2946 + SETDIJ: cpu time 3.7182: real time 3.7203 + EDDAV: cpu time 26.5937: real time 26.6112 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0779: real time 0.0779 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.6704: real time 30.7061 + + eigenvalue-minimisations : 2544 + total energy-change (2. order) :-0.8418568E-04 (-0.4258301E-04) + number of electron 761.9999956 magnetization 0.0000000 + augmentation part -16.4076614 magnetization 0.2665684 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54821.76708655 + -Hartree energ DENC = -10996.14835359 + -exchange EXHF = 2071.13137030 + -V(xc)+E(xc) XCENC = 1530.19945015 + PAW double counting = 61718.37963073 -61109.55774332 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.34803594 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.99781023 eV + + energy without entropy = -1013.99781023 energy(sigma->0) = -1013.99781023 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 13) --------------------------------------- + + + POTLOK: cpu time 0.2951: real time 0.2958 + SETDIJ: cpu time 3.7203: real time 3.7219 + EDDAV: cpu time 26.0693: real time 26.0870 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0788: real time 0.0788 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.1656: real time 30.1856 + + eigenvalue-minimisations : 2064 + total energy-change (2. order) :-0.8057861E-04 (-0.4070080E-04) + number of electron 761.9999956 magnetization 0.0000000 + augmentation part -16.4076126 magnetization 0.2665660 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54821.76708655 + -Hartree energ DENC = -10996.14651589 + -exchange EXHF = 2071.13146180 + -V(xc)+E(xc) XCENC = 1530.19941780 + PAW double counting = 61718.34733315 -61109.52558878 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.34987033 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.99789081 eV + + energy without entropy = -1013.99789081 energy(sigma->0) = -1013.99789081 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 14) --------------------------------------- + + + POTLOK: cpu time 0.2793: real time 0.2951 + SETDIJ: cpu time 3.7171: real time 3.7189 + EDDAV: cpu time 26.0986: real time 26.1163 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0789: real time 0.0789 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.1761: real time 30.2115 + + eigenvalue-minimisations : 2120 + total energy-change (2. order) :-0.7792682E-04 (-0.3933935E-04) + number of electron 761.9999956 magnetization 0.0000000 + augmentation part -16.4076487 magnetization 0.2666468 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54821.76708655 + -Hartree energ DENC = -10996.14580048 + -exchange EXHF = 2071.13157482 + -V(xc)+E(xc) XCENC = 1530.19940624 + PAW double counting = 61718.32507041 -61109.50351080 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.35058037 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.99796873 eV + + energy without entropy = -1013.99796873 energy(sigma->0) = -1013.99796873 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 15) --------------------------------------- + + + POTLOK: cpu time 0.2781: real time 0.2952 + SETDIJ: cpu time 3.7133: real time 3.7152 + EDDAV: cpu time 25.9710: real time 25.9896 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.0421: real time 30.0798 + + eigenvalue-minimisations : 2024 + total energy-change (2. order) :-0.7534843E-04 (-0.3801766E-04) + number of electron 761.9999956 magnetization 0.0000000 + augmentation part -16.4076942 magnetization 0.2667232 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54821.76708655 + -Hartree energ DENC = -10996.14460302 + -exchange EXHF = 2071.13165325 + -V(xc)+E(xc) XCENC = 1530.19941634 + PAW double counting = 61718.30708234 -61109.48551491 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.35194952 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.99804408 eV + + energy without entropy = -1013.99804408 energy(sigma->0) = -1013.99804408 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 16) --------------------------------------- + + + POTLOK: cpu time 0.2789: real time 0.2960 + SETDIJ: cpu time 3.7201: real time 3.7220 + EDDAV: cpu time 26.3240: real time 26.3433 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0787: real time 0.0787 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 30.4035: real time 30.4418 + + eigenvalue-minimisations : 2136 + total energy-change (2. order) :-0.7291706E-04 (-0.3683230E-04) + number of electron 761.9999956 magnetization 0.0000000 + augmentation part -16.4076910 magnetization 0.2667506 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54821.76708655 + -Hartree energ DENC = -10996.14277041 + -exchange EXHF = 2071.13171290 + -V(xc)+E(xc) XCENC = 1530.19943654 + PAW double counting = 61718.29189253 -61109.47020611 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.35405389 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.99811700 eV + + energy without entropy = -1013.99811700 energy(sigma->0) = -1013.99811700 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 17) --------------------------------------- + + + POTLOK: cpu time 0.2778: real time 0.2956 + SETDIJ: cpu time 3.7301: real time 3.7315 + EDDAV: cpu time 25.9598: real time 25.9783 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0782: real time 0.0782 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.0483: real time 30.0859 + + eigenvalue-minimisations : 1992 + total energy-change (2. order) :-0.7072134E-04 (-0.3568420E-04) + number of electron 761.9999956 magnetization 0.0000000 + augmentation part -16.4076580 magnetization 0.2667530 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54821.76708655 + -Hartree energ DENC = -10996.14131768 + -exchange EXHF = 2071.13183472 + -V(xc)+E(xc) XCENC = 1530.19946348 + PAW double counting = 61718.28023982 -61109.45851922 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.35576028 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.99818772 eV + + energy without entropy = -1013.99818772 energy(sigma->0) = -1013.99818772 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 18) --------------------------------------- + + + POTLOK: cpu time 0.2944: real time 0.2950 + SETDIJ: cpu time 3.7131: real time 3.7146 + EDDAV: cpu time 26.0182: real time 26.0366 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0779: real time 0.0784 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.1057: real time 30.1267 + + eigenvalue-minimisations : 1992 + total energy-change (2. order) :-0.6854324E-04 (-0.3456231E-04) + number of electron 761.9999956 magnetization 0.0000000 + augmentation part -16.4076319 magnetization 0.2667700 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54821.76708655 + -Hartree energ DENC = -10996.14040799 + -exchange EXHF = 2071.13189733 + -V(xc)+E(xc) XCENC = 1530.19947258 + PAW double counting = 61718.27210140 -61109.45046808 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.35672296 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.99825626 eV + + energy without entropy = -1013.99825626 energy(sigma->0) = -1013.99825626 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 19) --------------------------------------- + + + POTLOK: cpu time 0.2788: real time 0.2950 + SETDIJ: cpu time 3.7114: real time 3.7134 + EDDAV: cpu time 25.8123: real time 25.8295 + DOS: cpu time 0.0013: real time 0.0012 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.8823: real time 29.9175 + + eigenvalue-minimisations : 1872 + total energy-change (2. order) :-0.6645286E-04 (-0.3351199E-04) + number of electron 761.9999956 magnetization 0.0000000 + augmentation part -16.4076351 magnetization 0.2668153 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54821.76708655 + -Hartree energ DENC = -10996.13977787 + -exchange EXHF = 2071.13195215 + -V(xc)+E(xc) XCENC = 1530.19947406 + PAW double counting = 61718.26732838 -61109.44580637 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.35736452 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.99832272 eV + + energy without entropy = -1013.99832272 energy(sigma->0) = -1013.99832272 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 20) --------------------------------------- + + + POTLOK: cpu time 0.2802: real time 0.2956 + SETDIJ: cpu time 3.7232: real time 3.7246 + EDDAV: cpu time 25.9776: real time 25.9956 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0778: real time 0.0784 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.0610: real time 30.0964 + + eigenvalue-minimisations : 1960 + total energy-change (2. order) :-0.6447401E-04 (-0.3252648E-04) + number of electron 761.9999956 magnetization 0.0000000 + augmentation part -16.4076369 magnetization 0.2668570 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54821.76708655 + -Hartree energ DENC = -10996.13905039 + -exchange EXHF = 2071.13202774 + -V(xc)+E(xc) XCENC = 1530.19948800 + PAW double counting = 61718.26359076 -61109.44211857 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.35819617 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.99838719 eV + + energy without entropy = -1013.99838719 energy(sigma->0) = -1013.99838719 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 21) --------------------------------------- + + + POTLOK: cpu time 0.2805: real time 0.2964 + SETDIJ: cpu time 3.7246: real time 3.7265 + EDDAV: cpu time 25.7624: real time 25.7798 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 29.8471: real time 29.8823 + + eigenvalue-minimisations : 1864 + total energy-change (2. order) :-0.6257115E-04 (-0.3157960E-04) + number of electron 761.9999956 magnetization 0.0000000 + augmentation part -16.4076256 magnetization 0.2668823 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54821.76708655 + -Hartree energ DENC = -10996.13824183 + -exchange EXHF = 2071.13210822 + -V(xc)+E(xc) XCENC = 1530.19951409 + PAW double counting = 61718.26020748 -61109.43875141 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.35915776 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.99844976 eV + + energy without entropy = -1013.99844976 energy(sigma->0) = -1013.99844976 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 22) --------------------------------------- + + + POTLOK: cpu time 0.2770: real time 0.2939 + SETDIJ: cpu time 3.7205: real time 3.7218 + EDDAV: cpu time 25.8666: real time 25.8833 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.9439: real time 29.9789 + + eigenvalue-minimisations : 1864 + total energy-change (2. order) :-0.6078718E-04 (-0.3067784E-04) + number of electron 761.9999956 magnetization 0.0000000 + augmentation part -16.4075968 magnetization 0.2668973 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54821.76708655 + -Hartree energ DENC = -10996.13752805 + -exchange EXHF = 2071.13219089 + -V(xc)+E(xc) XCENC = 1530.19954029 + PAW double counting = 61718.25731920 -61109.43590938 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.35999495 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.99851055 eV + + energy without entropy = -1013.99851055 energy(sigma->0) = -1013.99851055 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 23) --------------------------------------- + + + POTLOK: cpu time 0.2964: real time 0.2971 + SETDIJ: cpu time 3.7164: real time 3.7179 + EDDAV: cpu time 25.9007: real time 25.9181 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 29.9932: real time 30.0128 + + eigenvalue-minimisations : 1816 + total energy-change (2. order) :-0.5904913E-04 (-0.2979652E-04) + number of electron 761.9999956 magnetization 0.0000000 + augmentation part -16.4075713 magnetization 0.2669143 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54821.76708655 + -Hartree energ DENC = -10996.13709385 + -exchange EXHF = 2071.13226676 + -V(xc)+E(xc) XCENC = 1530.19956366 + PAW double counting = 61718.25566780 -61109.43435882 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.36048660 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.99856960 eV + + energy without entropy = -1013.99856960 energy(sigma->0) = -1013.99856960 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 24) --------------------------------------- + + + POTLOK: cpu time 0.2869: real time 0.2949 + SETDIJ: cpu time 3.7240: real time 3.7255 + EDDAV: cpu time 25.7727: real time 25.7917 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0779: real time 0.0779 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.8638: real time 29.8923 + + eigenvalue-minimisations : 1840 + total energy-change (2. order) :-0.5736601E-04 (-0.2894412E-04) + number of electron 761.9999956 magnetization 0.0000000 + augmentation part -16.4075578 magnetization 0.2669397 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54821.76708655 + -Hartree energ DENC = -10996.13681342 + -exchange EXHF = 2071.13233238 + -V(xc)+E(xc) XCENC = 1530.19958315 + PAW double counting = 61718.25476867 -61109.43357833 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.36079086 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.99862697 eV + + energy without entropy = -1013.99862697 energy(sigma->0) = -1013.99862697 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 25) --------------------------------------- + + + POTLOK: cpu time 0.2959: real time 0.2966 + SETDIJ: cpu time 3.7162: real time 3.7176 + EDDAV: cpu time 25.6136: real time 25.6328 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.7055: real time 29.7267 + + eigenvalue-minimisations : 1776 + total energy-change (2. order) :-0.5573968E-04 (-0.2814236E-04) + number of electron 761.9999956 magnetization 0.0000000 + augmentation part -16.4075461 magnetization 0.2669663 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54821.76708655 + -Hartree energ DENC = -10996.13644935 + -exchange EXHF = 2071.13238857 + -V(xc)+E(xc) XCENC = 1530.19960374 + PAW double counting = 61718.25430300 -61109.43320734 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.36119276 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.99868270 eV + + energy without entropy = -1013.99868270 energy(sigma->0) = -1013.99868270 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 26) --------------------------------------- + + + POTLOK: cpu time 0.2788: real time 0.2952 + SETDIJ: cpu time 3.7180: real time 3.7199 + EDDAV: cpu time 25.7037: real time 25.7220 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0779: real time 0.0779 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.7804: real time 29.8170 + + eigenvalue-minimisations : 1856 + total energy-change (2. order) :-0.5419717E-04 (-0.2735902E-04) + number of electron 761.9999956 magnetization 0.0000000 + augmentation part -16.4075249 magnetization 0.2669829 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54821.76708655 + -Hartree energ DENC = -10996.13612409 + -exchange EXHF = 2071.13246873 + -V(xc)+E(xc) XCENC = 1530.19963121 + PAW double counting = 61718.25396940 -61109.43295357 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.36160002 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.99873690 eV + + energy without entropy = -1013.99873690 energy(sigma->0) = -1013.99873690 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 27) --------------------------------------- + + + POTLOK: cpu time 0.2796: real time 0.2955 + SETDIJ: cpu time 3.7204: real time 3.7224 + EDDAV: cpu time 25.6167: real time 25.6357 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0787: real time 0.0787 + MIXING: cpu time 0.0012: real time 0.0012 + -------------------------------------------- + LOOP: cpu time 29.6978: real time 29.7348 + + eigenvalue-minimisations : 1792 + total energy-change (2. order) :-0.5269780E-04 (-0.2660984E-04) + number of electron 761.9999956 magnetization 0.0000000 + augmentation part -16.4075008 magnetization 0.2669961 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54821.76708655 + -Hartree energ DENC = -10996.13587953 + -exchange EXHF = 2071.13254052 + -V(xc)+E(xc) XCENC = 1530.19965934 + PAW double counting = 61718.25370070 -61109.43277994 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.36190214 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.99878960 eV + + energy without entropy = -1013.99878960 energy(sigma->0) = -1013.99878960 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 28) --------------------------------------- + + + POTLOK: cpu time 0.2788: real time 0.2949 + SETDIJ: cpu time 3.7206: real time 3.7226 + EDDAV: cpu time 25.6302: real time 25.6473 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0783: real time 0.0783 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.7100: real time 29.7452 + + eigenvalue-minimisations : 1776 + total energy-change (2. order) :-0.5125337E-04 (-0.2587131E-04) + number of electron 761.9999956 magnetization 0.0000000 + augmentation part -16.4074752 magnetization 0.2670092 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54821.76708655 + -Hartree energ DENC = -10996.13578837 + -exchange EXHF = 2071.13261943 + -V(xc)+E(xc) XCENC = 1530.19968741 + PAW double counting = 61718.25369341 -61109.43288770 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.36203648 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.99884085 eV + + energy without entropy = -1013.99884085 energy(sigma->0) = -1013.99884085 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 29) --------------------------------------- + + + POTLOK: cpu time 0.2947: real time 0.2953 + SETDIJ: cpu time 3.7087: real time 3.7104 + EDDAV: cpu time 25.5790: real time 25.5978 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.6624: real time 29.6835 + + eigenvalue-minimisations : 1752 + total energy-change (2. order) :-0.4984249E-04 (-0.2516834E-04) + number of electron 761.9999956 magnetization 0.0000000 + augmentation part -16.4074528 magnetization 0.2670261 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54821.76708655 + -Hartree energ DENC = -10996.13576207 + -exchange EXHF = 2071.13268954 + -V(xc)+E(xc) XCENC = 1530.19971416 + PAW double counting = 61718.25429622 -61109.43361402 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.36208597 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.99889070 eV + + energy without entropy = -1013.99889070 energy(sigma->0) = -1013.99889070 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 30) --------------------------------------- + + + POTLOK: cpu time 0.2954: real time 0.2957 + SETDIJ: cpu time 3.7273: real time 3.7295 + EDDAV: cpu time 25.5621: real time 25.5795 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0777: real time 0.0778 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.6648: real time 29.6846 + + eigenvalue-minimisations : 1744 + total energy-change (2. order) :-0.4847839E-04 (-0.2447505E-04) + number of electron 761.9999956 magnetization 0.0000000 + augmentation part -16.4074313 magnetization 0.2670438 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54821.76708655 + -Hartree energ DENC = -10996.13572328 + -exchange EXHF = 2071.13274698 + -V(xc)+E(xc) XCENC = 1530.19974108 + PAW double counting = 61718.25496338 -61109.43440410 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.36213468 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.99893917 eV + + energy without entropy = -1013.99893917 energy(sigma->0) = -1013.99893917 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 31) --------------------------------------- + + + POTLOK: cpu time 0.2794: real time 0.2947 + SETDIJ: cpu time 3.7187: real time 3.7207 + EDDAV: cpu time 25.5271: real time 25.5455 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0785: real time 0.0785 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.6061: real time 29.6417 + + eigenvalue-minimisations : 1736 + total energy-change (2. order) :-0.4716843E-04 (-0.2382667E-04) + number of electron 761.9999956 magnetization 0.0000000 + augmentation part -16.4074054 magnetization 0.2670594 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54821.76708655 + -Hartree energ DENC = -10996.13569236 + -exchange EXHF = 2071.13281942 + -V(xc)+E(xc) XCENC = 1530.19976990 + PAW double counting = 61718.25578971 -61109.43534722 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.36219725 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.99898634 eV + + energy without entropy = -1013.99898634 energy(sigma->0) = -1013.99898634 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 32) --------------------------------------- + + + POTLOK: cpu time 0.2950: real time 0.2956 + SETDIJ: cpu time 3.7176: real time 3.7190 + EDDAV: cpu time 25.5431: real time 25.5608 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0800: real time 0.0800 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 29.6376: real time 29.6574 + + eigenvalue-minimisations : 1744 + total energy-change (2. order) :-0.4590125E-04 (-0.2318090E-04) + number of electron 761.9999956 magnetization 0.0000000 + augmentation part -16.4073774 magnetization 0.2670712 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54821.76708655 + -Hartree energ DENC = -10996.13573963 + -exchange EXHF = 2071.13288731 + -V(xc)+E(xc) XCENC = 1530.19980256 + PAW double counting = 61718.25667399 -61109.43635953 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.36216839 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.99903224 eV + + energy without entropy = -1013.99903224 energy(sigma->0) = -1013.99903224 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 33) 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EBANDS = -4700.36206860 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.99907690 eV + + energy without entropy = -1013.99907690 energy(sigma->0) = -1013.99907690 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 34) --------------------------------------- + + + POTLOK: cpu time 0.2817: real time 0.2963 + SETDIJ: cpu time 3.7193: real time 3.7214 + EDDAV: cpu time 25.5830: real time 25.5990 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.6641: real time 29.6970 + + eigenvalue-minimisations : 1696 + total energy-change (2. order) :-0.4346395E-04 (-0.2195242E-04) + number of electron 761.9999956 magnetization 0.0000000 + augmentation part -16.4073218 magnetization 0.2670972 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54821.76708655 + -Hartree energ DENC = -10996.13599990 + -exchange EXHF = 2071.13302083 + -V(xc)+E(xc) XCENC = 1530.19986412 + PAW double counting = 61718.25913645 -61109.43910608 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.36190723 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.99912037 eV + + energy without entropy = -1013.99912037 energy(sigma->0) = -1013.99912037 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 35) --------------------------------------- + + + POTLOK: cpu time 0.2954: real time 0.2960 + SETDIJ: cpu time 3.6953: real time 3.6966 + EDDAV: cpu time 25.5777: real time 25.5956 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0786: real time 0.0786 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.6490: real time 29.6689 + + eigenvalue-minimisations : 1744 + total energy-change (2. order) :-0.4230722E-04 (-0.2137598E-04) + number of electron 761.9999956 magnetization 0.0000000 + augmentation part -16.4072944 magnetization 0.2671106 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54821.76708655 + -Hartree energ DENC = -10996.13617519 + -exchange EXHF = 2071.13309335 + -V(xc)+E(xc) XCENC = 1530.19989608 + PAW double counting = 61718.26074655 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26.1449: real time 26.1626 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0856: real time 0.0856 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.2355: real time 30.2551 + + eigenvalue-minimisations : 2168 + total energy-change (2. order) : 0.1734502E+02 (-0.1111885E+03) + number of electron 761.9999985 magnetization -0.0000001 + augmentation part -16.5549886 magnetization 0.2632081 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54927.66494364 + -Hartree energ DENC = -10899.16191384 + -exchange EXHF = 2068.07187732 + -V(xc)+E(xc) XCENC = 1529.29097890 + PAW double counting = 61718.27081542 -61109.45182812 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4670.12224796 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -996.65430392 eV + + energy without entropy = -996.65430392 energy(sigma->0) = -996.65430392 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 2) --------------------------------------- + + + POTLOK: cpu time 0.2787: real time 0.2970 + SETDIJ: cpu time 3.7179: real time 3.7197 + EDDAV: cpu time 27.4257: real time 27.4436 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0786: real time 0.0786 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.5031: real time 31.5410 + + eigenvalue-minimisations : 3096 + total energy-change (2. order) :-0.1949364E+02 (-0.9774684E+01) + number of electron 762.0000002 magnetization -0.0000000 + augmentation part -16.5702526 magnetization 0.2346054 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54927.66494364 + -Hartree energ DENC = -10872.19583387 + -exchange EXHF = 2065.62213018 + -V(xc)+E(xc) XCENC = 1527.92261876 + PAW double counting = 61798.47299118 -61189.43795043 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4712.97991826 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1016.14794808 eV + + energy without entropy = -1016.14794808 energy(sigma->0) = -1016.14794808 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 3) --------------------------------------- + + + POTLOK: cpu time 0.2778: real time 0.2931 + SETDIJ: cpu time 3.7291: real time 3.7309 + EDDAV: cpu time 27.7600: real time 27.7792 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0785: real time 0.0785 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.8473: real time 31.8836 + + eigenvalue-minimisations : 3320 + total energy-change (2. order) :-0.1400888E+01 (-0.9024585E+00) + number of electron 762.0000012 magnetization -0.0000000 + augmentation part -16.3044658 magnetization 0.1730682 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54927.66494364 + -Hartree energ DENC = -10886.90229668 + -exchange EXHF = 2072.96010621 + -V(xc)+E(xc) XCENC = 1529.06102053 + PAW double counting = 61698.29420181 -61088.74433647 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4708.66554535 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.54883558 eV + + energy without entropy = -1017.54883558 energy(sigma->0) = -1017.54883558 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 4) --------------------------------------- + + + POTLOK: cpu time 0.2802: real time 0.2946 + SETDIJ: cpu time 3.7212: real time 3.7231 + EDDAV: cpu time 27.7906: real time 27.8096 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0771: real time 0.0776 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.8712: real time 31.9070 + + eigenvalue-minimisations : 3368 + total energy-change (2. order) : 0.1133687E+00 (-0.2434999E+00) + number of electron 762.0000019 magnetization -0.0000000 + augmentation part -16.2667715 magnetization 0.1559673 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54927.66494364 + -Hartree energ DENC = -10892.44678299 + -exchange EXHF = 2071.02180998 + -V(xc)+E(xc) XCENC = 1529.32819416 + PAW double counting = 61594.22790111 -60985.05145285 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.96315063 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.43546686 eV + + energy without entropy = -1017.43546686 energy(sigma->0) = -1017.43546686 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 5) --------------------------------------- + + + POTLOK: cpu time 0.2819: real time 0.2949 + SETDIJ: cpu time 3.7228: real time 3.7246 + EDDAV: cpu time 27.6406: real time 27.6599 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0782: real time 0.0782 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.7255: real time 31.7596 + + eigenvalue-minimisations : 3280 + total energy-change (2. order) :-0.3102128E-01 (-0.1027891E+00) + number of electron 762.0000022 magnetization -0.0000000 + augmentation part -16.3650574 magnetization 0.1581618 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54927.66494364 + -Hartree energ DENC = -10891.57366068 + -exchange EXHF = 2069.83504482 + -V(xc)+E(xc) XCENC = 1529.19519438 + PAW double counting = 61531.56216322 -60922.83614500 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.09709924 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.46648814 eV + + energy without entropy = -1017.46648814 energy(sigma->0) = -1017.46648814 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 6) --------------------------------------- + + + POTLOK: cpu time 0.2953: real time 0.2962 + SETDIJ: cpu time 3.7190: real time 3.7204 + EDDAV: cpu time 28.1721: real time 28.1918 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0832: real time 0.0836 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.2718: real time 32.2942 + + eigenvalue-minimisations : 3664 + total energy-change (2. order) :-0.1044021E-01 (-0.3459308E-01) + number of electron 762.0000025 magnetization -0.0000000 + augmentation part -16.3785740 magnetization 0.1624603 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54927.66494364 + -Hartree energ DENC = -10893.20791870 + -exchange EXHF = 2070.67464628 + -V(xc)+E(xc) XCENC = 1529.32206416 + PAW double counting = 61486.58049293 -60877.85420433 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.44002306 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.47692835 eV + + energy without entropy = -1017.47692835 energy(sigma->0) = -1017.47692835 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 7) --------------------------------------- + + + POTLOK: cpu time 0.2785: real time 0.2939 + SETDIJ: cpu time 3.7225: real time 3.7244 + EDDAV: cpu time 28.1462: real time 28.1672 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0792: real time 0.0792 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.2284: real time 32.2668 + + eigenvalue-minimisations : 3616 + total energy-change (2. order) :-0.8022749E-02 (-0.1642736E-01) + number of electron 762.0000026 magnetization -0.0000000 + augmentation part -16.3940126 magnetization 0.1643310 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54927.66494364 + -Hartree energ DENC = -10892.85481946 + -exchange EXHF = 2070.34940057 + -V(xc)+E(xc) XCENC = 1529.32295950 + PAW double counting = 61458.03628183 -60849.29637751 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.49041038 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.48495110 eV + + energy without entropy = -1017.48495110 energy(sigma->0) = -1017.48495110 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 8) --------------------------------------- + + + POTLOK: cpu time 0.2779: real time 0.2937 + SETDIJ: cpu time 3.7287: real time 3.7306 + EDDAV: cpu time 28.1880: real time 28.2068 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0819: real time 0.0819 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.2786: real time 32.3151 + + eigenvalue-minimisations : 3672 + total energy-change (2. order) :-0.3755114E-02 (-0.6058229E-02) + number of electron 762.0000027 magnetization -0.0000000 + augmentation part -16.3929594 magnetization 0.1582554 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54927.66494364 + -Hartree energ DENC = -10892.53114623 + -exchange EXHF = 2070.37006032 + -V(xc)+E(xc) XCENC = 1529.32907259 + PAW double counting = 61440.41394874 -60831.65277150 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.86588449 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.48870621 eV + + energy without entropy = -1017.48870621 energy(sigma->0) = -1017.48870621 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 9) --------------------------------------- + + + POTLOK: cpu time 0.2833: real time 0.2962 + SETDIJ: cpu time 3.7309: real time 3.7329 + EDDAV: cpu time 28.2090: real time 28.2305 + DOS: cpu time 0.0110: real time 0.0112 + CHARGE: cpu time 0.0844: real time 0.0856 + MIXING: cpu time 0.0021: real time 0.0021 + -------------------------------------------- + LOOP: cpu time 32.3223: real time 32.3601 + + eigenvalue-minimisations : 3680 + total energy-change (2. order) :-0.2492182E-02 (-0.2751474E-02) + number of electron 762.0000027 magnetization -0.0000000 + augmentation part -16.3912143 magnetization 0.1512242 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54927.66494364 + -Hartree energ DENC = -10892.41015859 + -exchange EXHF = 2070.36937984 + -V(xc)+E(xc) XCENC = 1529.32886206 + PAW double counting = 61429.43248688 -60820.67043045 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.98935250 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.49119839 eV + + energy without entropy = -1017.49119839 energy(sigma->0) = -1017.49119839 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 10) --------------------------------------- + + + POTLOK: cpu time 0.2960: real time 0.3104 + SETDIJ: cpu time 3.7248: real time 3.7269 + EDDAV: cpu time 28.0001: real time 28.0199 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0821: real time 0.0821 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.1036: real time 32.1399 + + eigenvalue-minimisations : 3520 + total energy-change (2. order) :-0.8618483E-03 (-0.1424094E-02) + number of electron 762.0000027 magnetization -0.0000000 + augmentation part -16.3906807 magnetization 0.1472555 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54927.66494364 + -Hartree energ DENC = -10892.56097195 + -exchange EXHF = 2070.42584674 + -V(xc)+E(xc) XCENC = 1529.33545770 + PAW double counting = 61423.57177158 -60814.82083938 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.89133929 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.49206024 eV + + energy without entropy = -1017.49206024 energy(sigma->0) = -1017.49206024 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 11) --------------------------------------- + + + POTLOK: cpu time 0.2952: real time 0.2953 + SETDIJ: cpu time 3.7218: real time 3.7239 + EDDAV: cpu time 27.8994: real time 27.9176 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0779: real time 0.0779 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.9963: real time 32.0167 + + eigenvalue-minimisations : 3408 + total energy-change (2. order) :-0.7004505E-03 (-0.7926729E-03) + number of electron 762.0000028 magnetization -0.0000000 + augmentation part -16.3937056 magnetization 0.1470015 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54927.66494364 + -Hartree energ DENC = -10892.68861241 + -exchange EXHF = 2070.41194597 + -V(xc)+E(xc) XCENC = 1529.33437329 + PAW double counting = 61419.88393645 -60811.13929084 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.74312752 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.49276069 eV + + energy without entropy = -1017.49276069 energy(sigma->0) = -1017.49276069 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 12) --------------------------------------- + + + POTLOK: cpu time 0.2803: real time 0.2958 + SETDIJ: cpu time 3.7253: real time 3.7270 + EDDAV: cpu time 28.1336: real time 28.1521 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.2189: real time 32.2547 + + eigenvalue-minimisations : 3656 + total energy-change (2. order) :-0.5695290E-03 (-0.4223435E-03) + number of electron 762.0000028 magnetization -0.0000000 + augmentation part -16.3972508 magnetization 0.1472219 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54927.66494364 + -Hartree energ DENC = -10892.76235531 + -exchange EXHF = 2070.41189129 + -V(xc)+E(xc) XCENC = 1529.33413905 + PAW double counting = 61417.88387461 -60809.13498991 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.67390431 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.49333022 eV + + energy without entropy = -1017.49333022 energy(sigma->0) = -1017.49333022 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 13) --------------------------------------- + + + POTLOK: cpu time 0.2952: real time 0.2953 + SETDIJ: cpu time 3.7214: real time 3.7231 + EDDAV: cpu time 28.2223: real time 28.2404 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0789: real time 0.0789 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.3201: real time 32.3400 + + eigenvalue-minimisations : 3568 + total energy-change (2. order) :-0.3661807E-03 (-0.3038006E-03) + number of electron 762.0000028 magnetization -0.0000000 + augmentation part -16.3996082 magnetization 0.1465244 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54927.66494364 + -Hartree energ DENC = -10892.77980174 + -exchange EXHF = 2070.40722254 + -V(xc)+E(xc) XCENC = 1529.33430646 + PAW double counting = 61416.48893814 -60807.72772066 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.66465549 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.49369640 eV + + energy without entropy = -1017.49369640 energy(sigma->0) = -1017.49369640 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 14) --------------------------------------- + + + POTLOK: cpu time 0.2782: real time 0.2953 + SETDIJ: cpu time 3.7158: real time 3.7171 + EDDAV: cpu time 27.8801: real time 27.8982 + DOS: cpu time 0.0015: real time 0.0017 + CHARGE: cpu time 0.0784: real time 0.0784 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.9549: real time 31.9915 + + eigenvalue-minimisations : 3440 + total energy-change (2. order) :-0.3668659E-03 (-0.2194862E-03) + number of electron 762.0000028 magnetization -0.0000000 + augmentation part -16.3992337 magnetization 0.1446148 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54927.66494364 + -Hartree energ DENC = -10892.76502300 + -exchange EXHF = 2070.40867774 + -V(xc)+E(xc) XCENC = 1529.33417116 + PAW double counting = 61415.76807643 -60806.99685148 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.69112847 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.49406327 eV + + energy without entropy = -1017.49406327 energy(sigma->0) = -1017.49406327 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 15) --------------------------------------- + + + POTLOK: cpu time 0.2775: real time 0.2952 + SETDIJ: cpu time 3.7232: real time 3.7247 + EDDAV: cpu time 27.6915: real time 27.7101 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0783: real time 0.0783 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.7729: real time 31.8107 + + eigenvalue-minimisations : 3360 + total energy-change (2. order) :-0.3164527E-03 (-0.1865314E-03) + number of electron 762.0000028 magnetization -0.0000000 + augmentation part -16.3985622 magnetization 0.1429798 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54927.66494364 + -Hartree energ DENC = -10892.77260244 + -exchange EXHF = 2070.41207196 + -V(xc)+E(xc) XCENC = 1529.33404004 + PAW double counting = 61415.34591565 -60806.57070150 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.69111779 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.49437972 eV + + energy without entropy = -1017.49437972 energy(sigma->0) = -1017.49437972 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 16) --------------------------------------- + + + POTLOK: cpu time 0.2792: real time 0.2960 + SETDIJ: cpu time 3.7197: real time 3.7217 + EDDAV: cpu time 27.8219: real time 27.8413 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0833: real time 0.0833 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.9060: real time 31.9442 + + eigenvalue-minimisations : 3280 + total energy-change (2. order) :-0.2789105E-03 (-0.1740481E-03) + number of electron 762.0000028 magnetization -0.0000000 + augmentation part -16.3983001 magnetization 0.1422027 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54927.66494364 + -Hartree energ DENC = -10892.79431150 + -exchange EXHF = 2070.41368458 + -V(xc)+E(xc) XCENC = 1529.33361344 + PAW double counting = 61415.19828549 -60806.42297323 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.67097178 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.49465863 eV + + energy without entropy = -1017.49465863 energy(sigma->0) = -1017.49465863 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 17) --------------------------------------- + + + POTLOK: cpu time 0.2777: real time 0.2943 + SETDIJ: cpu time 3.7230: real time 3.7248 + EDDAV: cpu time 27.6651: real time 27.6851 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0790: real time 0.0790 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.7469: real time 31.7854 + + eigenvalue-minimisations : 3304 + total energy-change (2. order) :-0.2721933E-03 (-0.1463926E-03) + number of electron 762.0000028 magnetization -0.0000000 + augmentation part -16.3987304 magnetization 0.1418114 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54927.66494364 + -Hartree energ DENC = -10892.82190908 + -exchange EXHF = 2070.41264651 + -V(xc)+E(xc) XCENC = 1529.33325273 + PAW double counting = 61415.08960911 -60806.31397244 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.64257201 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.49493082 eV + + energy without entropy = -1017.49493082 energy(sigma->0) = -1017.49493082 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 18) --------------------------------------- + + + POTLOK: cpu time 0.2969: real time 0.2971 + SETDIJ: cpu time 3.7264: real time 3.7282 + EDDAV: cpu time 27.7641: real time 27.7815 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0787: real time 0.0787 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.8685: real time 31.8877 + + eigenvalue-minimisations : 3288 + total energy-change (2. order) :-0.2471534E-03 (-0.1280344E-03) + number of electron 762.0000028 magnetization -0.0000000 + augmentation part -16.3989829 magnetization 0.1412234 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54927.66494364 + -Hartree energ DENC = -10892.84041237 + -exchange EXHF = 2070.41328044 + -V(xc)+E(xc) XCENC = 1529.33352161 + PAW double counting = 61415.03396481 -60806.25677889 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.62676795 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.49517798 eV + + energy without entropy = -1017.49517798 energy(sigma->0) = -1017.49517798 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 19) --------------------------------------- + + + POTLOK: cpu time 0.2791: real time 0.2947 + SETDIJ: cpu time 3.7242: real time 3.7260 + EDDAV: cpu time 27.1711: real time 27.1898 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0791: real time 0.0791 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.2557: real time 31.2917 + + eigenvalue-minimisations : 2920 + total energy-change (2. order) :-0.2315693E-03 (-0.1187212E-03) + number of electron 762.0000028 magnetization -0.0000000 + augmentation part -16.3985832 magnetization 0.1403547 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54927.66494364 + -Hartree energ DENC = -10892.85459346 + -exchange EXHF = 2070.41447679 + -V(xc)+E(xc) XCENC = 1529.33401348 + PAW double counting = 61414.99771956 -60806.21917840 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.61586188 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.49540954 eV + + energy without entropy = -1017.49540954 energy(sigma->0) = -1017.49540954 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 20) --------------------------------------- + + + POTLOK: cpu time 0.2773: real time 0.2946 + SETDIJ: cpu time 3.7188: real time 3.7205 + EDDAV: cpu time 27.0098: real time 27.0284 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0817: real time 0.0817 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.0898: real time 31.1275 + + eigenvalue-minimisations : 2768 + total energy-change (2. order) :-0.2173968E-03 (-0.1123569E-03) + number of electron 762.0000028 magnetization -0.0000000 + augmentation part -16.3979778 magnetization 0.1395065 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54927.66494364 + -Hartree energ DENC = -10892.86653949 + -exchange EXHF = 2070.41473435 + -V(xc)+E(xc) XCENC = 1529.33420834 + PAW double counting = 61415.00939810 -60806.23131964 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.60412296 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.49562694 eV + + energy without entropy = -1017.49562694 energy(sigma->0) = -1017.49562694 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 21) --------------------------------------- + + + POTLOK: cpu time 0.2793: real time 0.2956 + SETDIJ: cpu time 3.7189: real time 3.7207 + EDDAV: cpu time 26.9836: real time 26.9996 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0788: real time 0.0788 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.0629: real time 31.0969 + + eigenvalue-minimisations : 2808 + total energy-change (2. order) :-0.2020881E-03 (-0.1066760E-03) + number of electron 762.0000028 magnetization -0.0000000 + augmentation part -16.3974930 magnetization 0.1388656 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54927.66494364 + -Hartree energ DENC = -10892.88342163 + -exchange EXHF = 2070.41556549 + -V(xc)+E(xc) XCENC = 1529.33446136 + PAW double counting = 61415.05080724 -60806.27444379 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.58681206 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.49582903 eV + + energy without entropy = -1017.49582903 energy(sigma->0) = -1017.49582903 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 22) --------------------------------------- + + + POTLOK: cpu time 0.2825: real time 0.2951 + SETDIJ: cpu time 3.7220: real time 3.7239 + EDDAV: cpu time 26.9508: real time 26.9689 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0793: real time 0.0793 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.0367: real time 31.0694 + + eigenvalue-minimisations : 2800 + total energy-change (2. order) :-0.1909346E-03 (-0.9885252E-04) + number of electron 762.0000028 magnetization -0.0000000 + augmentation part -16.3972399 magnetization 0.1383475 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54927.66494364 + -Hartree energ DENC = -10892.90064277 + -exchange EXHF = 2070.41540598 + -V(xc)+E(xc) XCENC = 1529.33464290 + PAW double counting = 61415.09644479 -60806.32197905 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.56790619 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.49601996 eV + + energy without entropy = -1017.49601996 energy(sigma->0) = -1017.49601996 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 23) --------------------------------------- + + + POTLOK: cpu time 0.2942: real time 0.2948 + SETDIJ: cpu time 3.7258: real time 3.7273 + EDDAV: cpu time 26.8217: real time 26.8412 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0788: real time 0.0788 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 30.9225: real time 30.9441 + + eigenvalue-minimisations : 2656 + total energy-change (2. order) :-0.1791611E-03 (-0.9111099E-04) + number of electron 762.0000028 magnetization -0.0000000 + augmentation part -16.3969662 magnetization 0.1378233 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54927.66494364 + -Hartree energ DENC = -10892.91630238 + -exchange EXHF = 2070.41566852 + -V(xc)+E(xc) XCENC = 1529.33498744 + PAW double counting = 61415.13528297 -60806.36224236 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.55160768 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.49619913 eV + + energy without entropy = -1017.49619913 energy(sigma->0) = -1017.49619913 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 24) --------------------------------------- + + + POTLOK: cpu time 0.2829: real time 0.2960 + SETDIJ: cpu time 3.7134: real time 3.7149 + EDDAV: cpu time 26.6692: real time 26.6868 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0788: real time 0.0788 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.7464: real time 30.7786 + + eigenvalue-minimisations : 2592 + total energy-change (2. order) :-0.1679109E-03 (-0.8546224E-04) + number of electron 762.0000028 magnetization -0.0000000 + augmentation part -16.3965937 magnetization 0.1372253 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54927.66494364 + -Hartree energ DENC = -10892.92984805 + -exchange EXHF = 2070.41619947 + -V(xc)+E(xc) XCENC = 1529.33543964 + PAW double counting = 61415.17201704 -60806.40040195 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.53778755 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.49636704 eV + + energy without entropy = -1017.49636704 energy(sigma->0) = -1017.49636704 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 25) --------------------------------------- + + + POTLOK: cpu time 0.2942: real time 0.2943 + SETDIJ: cpu time 3.7161: real time 3.7181 + EDDAV: cpu time 26.7981: real time 26.8171 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0825: real time 0.0825 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.8929: real time 30.9141 + + eigenvalue-minimisations : 2632 + total energy-change (2. order) :-0.1576412E-03 (-0.8084585E-04) + number of electron 762.0000028 magnetization -0.0000000 + augmentation part -16.3961896 magnetization 0.1366392 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54927.66494364 + -Hartree energ DENC = -10892.94339275 + -exchange EXHF = 2070.41658489 + -V(xc)+E(xc) XCENC = 1529.33581653 + PAW double counting = 61415.21075209 -60806.44087372 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.52342608 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.49652468 eV + + energy without entropy = -1017.49652468 energy(sigma->0) = -1017.49652468 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 26) --------------------------------------- + + + POTLOK: cpu time 0.2798: real time 0.2957 + SETDIJ: cpu time 3.7183: real time 3.7201 + EDDAV: cpu time 26.8848: real time 26.9046 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0784: real time 0.0784 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.9634: real time 31.0009 + + eigenvalue-minimisations : 2728 + total energy-change (2. order) :-0.1479987E-03 (-0.7641060E-04) + number of electron 762.0000028 magnetization -0.0000000 + augmentation part -16.3958298 magnetization 0.1361025 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54927.66494364 + -Hartree energ DENC = -10892.95737856 + -exchange EXHF = 2070.41688367 + -V(xc)+E(xc) XCENC = 1529.33611851 + PAW double counting = 61415.25434808 -60806.48642024 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.50823851 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.49667268 eV + + energy without entropy = -1017.49667268 energy(sigma->0) = -1017.49667268 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 27) --------------------------------------- + + + POTLOK: cpu time 0.2794: real time 0.2954 + SETDIJ: cpu time 3.7167: real time 3.7185 + EDDAV: cpu time 26.8978: real time 26.9159 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0788: real time 0.0788 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.9749: real time 31.0108 + + eigenvalue-minimisations : 2640 + total energy-change (2. order) :-0.1393969E-03 (-0.7159822E-04) + number of electron 762.0000028 magnetization -0.0000000 + augmentation part -16.3955227 magnetization 0.1356348 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54927.66494364 + -Hartree energ DENC = -10892.97125468 + -exchange EXHF = 2070.41704649 + -V(xc)+E(xc) XCENC = 1529.33638508 + PAW double counting = 61415.29652184 -60806.53047399 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.49305117 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.49681207 eV + + energy without entropy = -1017.49681207 energy(sigma->0) = -1017.49681207 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 28) --------------------------------------- + + + POTLOK: cpu time 0.2776: real time 0.2948 + SETDIJ: cpu time 3.7156: real time 3.7176 + EDDAV: cpu time 26.6144: real time 26.6331 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0824: real time 0.0824 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.6922: real time 30.7300 + + eigenvalue-minimisations : 2544 + total energy-change (2. order) :-0.1312175E-03 (-0.6705122E-04) + number of electron 762.0000028 magnetization -0.0000000 + augmentation part -16.3952232 magnetization 0.1351806 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54927.66494364 + -Hartree energ DENC = -10892.98433328 + -exchange EXHF = 2070.41734281 + -V(xc)+E(xc) XCENC = 1529.33670217 + PAW double counting = 61415.33647311 -60806.57211285 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.47902960 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.49694329 eV + + energy without entropy = -1017.49694329 energy(sigma->0) = -1017.49694329 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 29) --------------------------------------- + + + POTLOK: cpu time 0.2955: real time 0.2956 + SETDIJ: cpu time 3.7267: real time 3.7286 + EDDAV: cpu time 26.6185: real time 26.6371 + DOS: cpu time 0.0013: real time 0.0012 + CHARGE: cpu time 0.0790: real time 0.0790 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.7217: real time 30.7423 + + eigenvalue-minimisations : 2544 + total energy-change (2. order) :-0.1234744E-03 (-0.6312836E-04) + number of electron 762.0000028 magnetization -0.0000000 + augmentation part -16.3949112 magnetization 0.1347144 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54927.66494364 + -Hartree energ DENC = -10892.99670345 + -exchange EXHF = 2070.41770969 + -V(xc)+E(xc) XCENC = 1529.33705604 + PAW double counting = 61415.37323425 -60806.61050958 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.46586809 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.49706677 eV + + energy without entropy = -1017.49706677 energy(sigma->0) = -1017.49706677 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 30) --------------------------------------- + + + POTLOK: cpu time 0.2945: real time 0.2951 + SETDIJ: cpu time 3.7066: real time 3.7078 + EDDAV: cpu time 26.8477: real time 26.8654 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0790: real time 0.0790 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.9298: real time 30.9493 + + eigenvalue-minimisations : 2512 + total energy-change (2. order) :-0.1162340E-03 (-0.5961589E-04) + number of electron 762.0000028 magnetization -0.0000000 + augmentation part -16.3946073 magnetization 0.1342523 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54927.66494364 + -Hartree energ DENC = -10893.00860413 + -exchange EXHF = 2070.41797378 + -V(xc)+E(xc) XCENC = 1529.33736714 + PAW double counting = 61415.40988477 -60806.64882084 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.45299808 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.49718300 eV + + energy without entropy = -1017.49718300 energy(sigma->0) = -1017.49718300 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 31) --------------------------------------- + + + POTLOK: cpu time 0.2775: real time 0.2955 + SETDIJ: cpu time 3.7227: real time 3.7241 + EDDAV: cpu time 26.6235: real time 26.6418 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.7032: real time 30.7409 + + eigenvalue-minimisations : 2544 + total energy-change (2. order) :-0.1095303E-03 (-0.5629691E-04) + number of electron 762.0000028 magnetization -0.0000000 + augmentation part -16.3943330 magnetization 0.1338249 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54927.66494364 + -Hartree energ DENC = -10893.02038372 + -exchange EXHF = 2070.41821353 + -V(xc)+E(xc) XCENC = 1529.33763843 + PAW double counting = 61415.44709744 -60806.68767953 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.44019303 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.49729253 eV + + energy without entropy = -1017.49729253 energy(sigma->0) = -1017.49729253 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 32) --------------------------------------- + + + POTLOK: cpu time 0.2943: real time 0.2944 + SETDIJ: cpu time 3.7092: real time 3.7112 + EDDAV: cpu time 26.6401: real time 26.6583 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0762: real time 0.0762 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.7219: real time 30.7421 + + eigenvalue-minimisations : 2496 + total energy-change (2. order) :-0.1033574E-03 (-0.5303515E-04) + number of electron 762.0000028 magnetization -0.0000000 + augmentation part -16.3940750 magnetization 0.1334133 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54927.66494364 + -Hartree energ DENC = -10893.03177456 + -exchange EXHF = 2070.41843139 + -V(xc)+E(xc) XCENC = 1529.33789304 + PAW double counting = 61415.48209696 -60806.72422190 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.42783519 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.49739589 eV + + energy without entropy = -1017.49739589 energy(sigma->0) = -1017.49739589 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 33) --------------------------------------- + + + POTLOK: cpu time 0.2820: real time 0.2946 + SETDIJ: cpu time 3.7175: real time 3.7194 + EDDAV: cpu time 26.5437: real time 26.5608 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0784: real time 0.0784 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.6238: real time 30.6553 + + eigenvalue-minimisations : 2448 + total energy-change (2. order) :-0.9756398E-04 (-0.4997657E-04) + number of electron 762.0000028 magnetization -0.0000000 + augmentation part -16.3938261 magnetization 0.1330253 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54927.66494364 + -Hartree energ DENC = -10893.04253960 + -exchange EXHF = 2070.41867285 + -V(xc)+E(xc) XCENC = 1529.33815037 + PAW double counting = 61415.51514928 -60806.75870729 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.41623341 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.49749345 eV + + energy without entropy = -1017.49749345 energy(sigma->0) = -1017.49749345 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 34) --------------------------------------- + + + POTLOK: cpu time 0.2779: real time 0.2947 + SETDIJ: cpu time 3.7253: real time 3.7272 + EDDAV: cpu time 26.6826: real time 26.6999 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0786: real time 0.0786 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.7667: real time 30.8027 + + eigenvalue-minimisations : 2400 + total energy-change (2. order) :-0.9212186E-04 (-0.4720494E-04) + number of electron 762.0000028 magnetization -0.0000000 + augmentation part -16.3935749 magnetization 0.1326357 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54927.66494364 + -Hartree energ DENC = -10893.05278104 + -exchange EXHF = 2070.41892358 + -V(xc)+E(xc) XCENC = 1529.33841718 + PAW double counting = 61415.54555450 -60806.79050246 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.40521169 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.49758557 eV + + energy without entropy = -1017.49758557 energy(sigma->0) = -1017.49758557 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 35) --------------------------------------- + + + POTLOK: cpu time 0.2929: real time 0.2936 + SETDIJ: cpu time 3.7250: real time 3.7265 + EDDAV: cpu time 26.5149: real time 26.5358 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0822: real time 0.0822 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.6171: real time 30.6402 + + eigenvalue-minimisations : 2456 + total energy-change (2. order) :-0.8705415E-04 (-0.4467463E-04) + number of electron 762.0000028 magnetization -0.0000000 + augmentation part -16.3933388 magnetization 0.1322669 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54927.66494364 + -Hartree energ DENC = -10893.06261262 + -exchange EXHF = 2070.41912871 + -V(xc)+E(xc) XCENC = 1529.33865518 + PAW double counting = 61415.57651606 -60806.82282087 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.39455344 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.49767263 eV + + energy without entropy = -1017.49767263 energy(sigma->0) = -1017.49767263 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 36) --------------------------------------- + + + POTLOK: cpu time 0.2785: real time 0.2997 + SETDIJ: cpu time 3.7869: real time 3.7888 + EDDAV: cpu time 26.4537: real time 26.4720 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0789: real time 0.0795 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.6001: real time 30.6421 + + eigenvalue-minimisations : 2392 + total energy-change (2. order) :-0.8233022E-04 (-0.4225423E-04) + number of electron 762.0000028 magnetization -0.0000000 + augmentation part -16.3931170 magnetization 0.1319109 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54927.66494364 + -Hartree energ DENC = -10893.07216342 + -exchange EXHF = 2070.41933617 + -V(xc)+E(xc) XCENC = 1529.33888202 + PAW double counting = 61415.60632293 -60806.85394744 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.38419958 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.49775496 eV + + energy without entropy = -1017.49775496 energy(sigma->0) = -1017.49775496 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 37) --------------------------------------- + + + POTLOK: cpu time 0.2952: real time 0.2952 + SETDIJ: cpu time 3.7129: real time 3.7148 + EDDAV: cpu time 26.6005: real time 26.6198 + DOS: cpu time 0.0012: real time 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0.016344 -0.368643 0.005601 + 3.97578 9.37502 6.73227 0.251021 0.425733 -0.204296 + 1.27347 4.12449 9.38099 0.019579 -0.082785 0.061366 + 4.04697 6.75956 9.58056 -0.095488 0.014424 -0.472717 + 6.77507 9.50376 9.35155 -0.012127 -0.139073 -0.067948 + 1.47219 9.46168 9.42888 -0.430374 0.162201 -0.482900 + ----------------------------------------------------------------------------------- + total drift: 0.062934 0.055044 0.116213 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -1017.49804309 eV + + energy without entropy= -1017.49804309 energy(sigma->0) = -1017.49804309 + + d Force = 0.3517938E+01[ 0.125E+01, 0.578E+01] d Energy = 0.3498685E+01 0.193E-01 + d Force = 0.1059625E+03[ 0.647E+02, 0.147E+03] d Ewald = 0.1058979E+03 0.646E-01 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9605: real time 3.9624 + + +-------------------------------------------------------------------------------------------------------- + + + Conjugate gradient step on ions: + trial-energy change: -3.498685 1 .order -3.517938 -5.782652 -1.253225 + (g-gl).g = 0.535E+01 g.g = 0.739E+01 gl.gl = 0.248E+02 + g(Force) = 0.739E+01 g(Stress)= 0.000E+00 ortho =-0.305E-02 + gamma = 0.21568 + trial = 0.78258 + opt step = 1.00645 (harmonic = 0.99910) maximal distance =0.12046756 + next E = -1017.676846 (d E = -3.67749) + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0354: real time 0.1265 + FEWALD: cpu time 0.0059: real time 0.0059 + + real space projection operators: + total allocation : 64572.94 KBytes + max/ min on nodes : 4803.75 3686.00 + + ORTHCH: cpu time 0.2132: real time 0.2132 + LOOP+: cpu time 1317.6811: real time 1319.0934 + + +--------------------------------------- Ionic step 14 ------------------------------------------- + + + + +--------------------------------------- Iteration 14( 1) --------------------------------------- + + + POTLOK: cpu time 0.2699: real time 0.2705 + SETDIJ: cpu time 3.6917: real time 3.6936 + EDDAV: cpu time 26.2374: real time 26.2562 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.2785: real time 30.2997 + + eigenvalue-minimisations : 2040 + total energy-change (2. order) : 0.1499321E+01 (-0.9116038E+01) + number of electron 762.0000020 magnetization 0.0000000 + augmentation part -16.4379585 magnetization 0.1331447 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54942.81247974 + -Hartree energ DENC = -10878.73408149 + -exchange EXHF = 2070.12500515 + -V(xc)+E(xc) XCENC = 1529.23541794 + PAW double counting = 61415.73434932 -60806.98767117 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.67215416 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1015.99865615 eV + + energy without entropy = -1015.99865615 energy(sigma->0) = -1015.99865615 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 2) --------------------------------------- + + + POTLOK: cpu time 0.2770: real time 0.2949 + SETDIJ: cpu time 3.7185: real time 3.7198 + EDDAV: cpu time 27.3571: real time 27.3774 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0761: real time 0.0762 + MIXING: cpu time 0.0009: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.4308: real time 31.4704 + + eigenvalue-minimisations : 3032 + total energy-change (2. order) :-0.1560918E+01 (-0.7694483E+00) + number of electron 762.0000015 magnetization 0.0000000 + augmentation part -16.4088355 magnetization 0.1272981 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54942.81247974 + -Hartree energ DENC = -10876.18236560 + -exchange EXHF = 2070.05764651 + -V(xc)+E(xc) XCENC = 1529.13278583 + PAW double counting = 61422.66955673 -60813.82854258 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.70913342 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.55957428 eV + + energy without entropy = -1017.55957428 energy(sigma->0) = -1017.55957428 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 3) --------------------------------------- + + + POTLOK: cpu time 0.2807: real time 0.2956 + SETDIJ: cpu time 3.7354: real time 3.7373 + EDDAV: cpu time 27.9299: real time 27.9488 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.0256: real time 32.0613 + + eigenvalue-minimisations : 3312 + total energy-change (2. order) :-0.1199061E+00 (-0.7726713E-01) + number of electron 762.0000012 magnetization 0.0000000 + augmentation part -16.3765640 magnetization 0.1147881 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54942.81247974 + -Hartree energ DENC = -10876.79098053 + -exchange EXHF = 2070.46746364 + -V(xc)+E(xc) XCENC = 1529.20750689 + PAW double counting = 61410.15052262 -60801.31298325 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.70148797 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.67948034 eV + + energy without entropy = -1017.67948034 energy(sigma->0) = -1017.67948034 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 4) --------------------------------------- + + + POTLOK: cpu time 0.2812: real time 0.2954 + SETDIJ: cpu time 3.7213: real time 3.7232 + EDDAV: cpu time 27.8237: real time 27.8424 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.9053: real time 31.9403 + + eigenvalue-minimisations : 3416 + total energy-change (2. order) : 0.7342936E-02 (-0.1958286E-01) + number of electron 762.0000010 magnetization 0.0000000 + augmentation part -16.3785499 magnetization 0.1054035 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54942.81247974 + -Hartree energ DENC = -10876.86956392 + -exchange EXHF = 2070.25028394 + -V(xc)+E(xc) XCENC = 1529.20645869 + PAW double counting = 61398.56417386 -60789.80640073 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.31756750 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.67213741 eV + + energy without entropy = -1017.67213741 energy(sigma->0) = -1017.67213741 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 5) --------------------------------------- + + + POTLOK: cpu time 0.2808: real time 0.2955 + SETDIJ: cpu time 3.7197: real time 3.7217 + EDDAV: cpu time 27.7568: real time 27.7769 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0765: real time 0.0765 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.8358: real time 31.8726 + + eigenvalue-minimisations : 3312 + total energy-change (2. order) :-0.3406367E-02 (-0.8216851E-02) + number of electron 762.0000009 magnetization 0.0000000 + augmentation part -16.3871755 magnetization 0.1025890 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54942.81247974 + -Hartree energ DENC = -10876.83322788 + -exchange EXHF = 2070.22825230 + -V(xc)+E(xc) XCENC = 1529.20082000 + PAW double counting = 61391.73204939 -60783.01297463 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.29094121 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.67554377 eV + + energy without entropy = -1017.67554377 energy(sigma->0) = -1017.67554377 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 6) --------------------------------------- + + + POTLOK: cpu time 0.2970: real time 0.2974 + SETDIJ: cpu time 3.7196: real time 3.7217 + EDDAV: cpu time 28.1724: real time 28.1918 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.2682: real time 32.2902 + + eigenvalue-minimisations : 3616 + total energy-change (2. order) :-0.8391117E-03 (-0.2848874E-02) + number of electron 762.0000008 magnetization 0.0000000 + augmentation part -16.3864708 magnetization 0.1023088 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54942.81247974 + -Hartree energ DENC = -10876.91514726 + -exchange EXHF = 2070.26513102 + -V(xc)+E(xc) XCENC = 1529.20979449 + PAW double counting = 61386.57962096 -60777.85552496 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.26073540 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.67638289 eV + + energy without entropy = -1017.67638289 energy(sigma->0) = -1017.67638289 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 7) --------------------------------------- + + + POTLOK: cpu time 0.2807: real time 0.2961 + SETDIJ: cpu time 3.7189: real time 3.7208 + EDDAV: cpu time 28.2293: real time 28.2482 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0762: real time 0.0763 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 32.3071: real time 32.3433 + + eigenvalue-minimisations : 3624 + total energy-change (2. order) :-0.9625122E-03 (-0.1321553E-02) + number of electron 762.0000008 magnetization 0.0000000 + augmentation part -16.3883068 magnetization 0.1019641 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54942.81247974 + -Hartree energ DENC = -10876.77067583 + -exchange EXHF = 2070.21544785 + -V(xc)+E(xc) XCENC = 1529.20564588 + PAW double counting = 61383.44753019 -60774.72725033 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.34852143 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.67734540 eV + + energy without entropy = -1017.67734540 energy(sigma->0) = -1017.67734540 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 8) --------------------------------------- + + + POTLOK: cpu time 0.2780: real time 0.2941 + SETDIJ: cpu time 3.7227: real time 3.7240 + EDDAV: cpu time 28.2978: real time 28.3160 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.3780: real time 32.4136 + + eigenvalue-minimisations : 3696 + total energy-change (2. order) :-0.4493640E-03 (-0.5275103E-03) + number of electron 762.0000007 magnetization 0.0000000 + augmentation part -16.3856390 magnetization 0.1002053 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54942.81247974 + -Hartree energ DENC = -10876.74354205 + -exchange EXHF = 2070.23835563 + -V(xc)+E(xc) XCENC = 1529.20906903 + PAW double counting = 61381.33115160 -60772.61021336 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.40309388 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.67779476 eV + + energy without entropy = -1017.67779476 energy(sigma->0) = -1017.67779476 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 9) --------------------------------------- + + + POTLOK: cpu time 0.2791: real time 0.2980 + SETDIJ: cpu time 3.7544: real time 3.7562 + EDDAV: cpu time 28.2334: real time 28.2528 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0763: real time 0.0763 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.3454: real time 32.3855 + + eigenvalue-minimisations : 3656 + total energy-change (2. order) :-0.3178101E-03 (-0.2752162E-03) + number of electron 762.0000007 magnetization 0.0000000 + augmentation part -16.3836999 magnetization 0.0982751 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54942.81247974 + -Hartree energ DENC = -10876.72157587 + -exchange EXHF = 2070.23116865 + -V(xc)+E(xc) XCENC = 1529.20916306 + PAW double counting = 61379.97458112 -60771.26251230 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.40941549 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.67811257 eV + + energy without entropy = -1017.67811257 energy(sigma->0) = -1017.67811257 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 10) --------------------------------------- + + + POTLOK: cpu time 0.2784: real time 0.2961 + SETDIJ: cpu time 3.7237: real time 3.7255 + EDDAV: cpu time 28.0478: real time 28.0667 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0763: real time 0.0763 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.1283: real time 32.1666 + + eigenvalue-minimisations : 3552 + total energy-change (2. order) :-0.2007938E-03 (-0.1646667E-03) + number of electron 762.0000007 magnetization 0.0000000 + augmentation part -16.3825433 magnetization 0.0965637 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54942.81247974 + -Hartree energ DENC = -10876.76203336 + -exchange EXHF = 2070.24211139 + -V(xc)+E(xc) XCENC = 1529.21119612 + PAW double counting = 61379.19524247 -60770.49348030 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.37182794 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.67831337 eV + + energy without entropy = -1017.67831337 energy(sigma->0) = -1017.67831337 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 11) --------------------------------------- + + + POTLOK: cpu time 0.2953: real time 0.2960 + SETDIJ: cpu time 3.7177: real time 3.7191 + EDDAV: cpu time 27.7999: real time 27.8188 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.8916: real time 31.9126 + + eigenvalue-minimisations : 3336 + total energy-change (2. order) :-0.1640464E-03 (-0.1171015E-03) + number of electron 762.0000007 magnetization 0.0000000 + augmentation part -16.3826734 magnetization 0.0957951 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54942.81247974 + -Hartree energ DENC = -10876.79425627 + -exchange EXHF = 2070.23836109 + -V(xc)+E(xc) XCENC = 1529.21141051 + PAW double counting = 61378.72278818 -60770.02937030 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.32788888 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.67847741 eV + + energy without entropy = -1017.67847741 energy(sigma->0) = -1017.67847741 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 12) --------------------------------------- + + + POTLOK: cpu time 0.2789: real time 0.2969 + SETDIJ: cpu time 3.7133: real time 3.7153 + EDDAV: cpu time 27.8799: real time 27.8997 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0773: real time 0.0773 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.9515: real time 31.9911 + + eigenvalue-minimisations : 3440 + total energy-change (2. order) :-0.1455176E-03 (-0.8613888E-04) + number of electron 762.0000007 magnetization 0.0000000 + augmentation part -16.3829487 magnetization 0.0952954 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54942.81247974 + -Hartree energ DENC = -10876.81847122 + -exchange EXHF = 2070.23795406 + -V(xc)+E(xc) XCENC = 1529.21170151 + PAW double counting = 61378.45497843 -60769.76559857 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.29966540 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.67862293 eV + + energy without entropy = -1017.67862293 energy(sigma->0) = -1017.67862293 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 13) --------------------------------------- + + + POTLOK: cpu time 0.2951: real time 0.2952 + SETDIJ: cpu time 3.7194: real time 3.7214 + EDDAV: cpu time 27.9109: real time 27.9287 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0764: real time 0.0764 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.0038: real time 32.0238 + + eigenvalue-minimisations : 3432 + total energy-change (2. order) :-0.1262151E-03 (-0.7092365E-04) + number of electron 762.0000007 magnetization 0.0000000 + augmentation part -16.3831307 magnetization 0.0947832 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54942.81247974 + -Hartree energ DENC = -10876.83271717 + -exchange EXHF = 2070.23715966 + -V(xc)+E(xc) XCENC = 1529.21219614 + PAW double counting = 61378.24611588 -60769.55803641 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.28394550 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.67874915 eV + + energy without entropy = -1017.67874915 energy(sigma->0) = -1017.67874915 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 14) --------------------------------------- + + + POTLOK: cpu time 0.2787: real time 0.2956 + SETDIJ: cpu time 3.7237: real time 3.7257 + EDDAV: cpu time 27.6717: real time 27.6929 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0789: real time 0.0789 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.7554: real time 31.7955 + + eigenvalue-minimisations : 3264 + total energy-change (2. order) :-0.1160741E-03 (-0.6201402E-04) + number of electron 762.0000007 magnetization 0.0000000 + augmentation part -16.3828152 magnetization 0.0939925 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54942.81247974 + -Hartree energ DENC = -10876.83490298 + -exchange EXHF = 2070.23688860 + -V(xc)+E(xc) XCENC = 1529.21253812 + PAW double counting = 61378.13177707 -60769.44445929 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.28118500 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.67886522 eV + + energy without entropy = -1017.67886522 energy(sigma->0) = -1017.67886522 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 15) --------------------------------------- + + + POTLOK: cpu time 0.2818: real time 0.2937 + SETDIJ: cpu time 3.7210: real time 3.7228 + EDDAV: cpu time 27.4771: real time 27.4954 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0760: real time 0.0771 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.5580: real time 31.5912 + + eigenvalue-minimisations : 3160 + total energy-change (2. order) :-0.1073140E-03 (-0.5754371E-04) + number of electron 762.0000007 magnetization 0.0000000 + augmentation part -16.3824216 magnetization 0.0932082 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54942.81247974 + -Hartree energ DENC = -10876.84145058 + -exchange EXHF = 2070.23773747 + -V(xc)+E(xc) XCENC = 1529.21280937 + PAW double counting = 61378.07518429 -60769.38929233 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.27443901 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.67897253 eV + + energy without entropy = -1017.67897253 energy(sigma->0) = -1017.67897253 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 16) --------------------------------------- + + + POTLOK: cpu time 0.2786: real time 0.2941 + SETDIJ: cpu time 3.7216: real time 3.7234 + EDDAV: cpu time 27.3397: real time 27.3583 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0779: real time 0.0779 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.4197: real time 31.4557 + + eigenvalue-minimisations : 3040 + total energy-change (2. order) :-0.9840813E-04 (-0.5439429E-04) + number of electron 762.0000007 magnetization 0.0000000 + augmentation part -16.3821011 magnetization 0.0926238 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54942.81247974 + -Hartree energ DENC = -10876.85105850 + -exchange EXHF = 2070.23825620 + -V(xc)+E(xc) XCENC = 1529.21296864 + PAW double counting = 61378.06645737 -60769.38246565 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.26370727 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.67907094 eV + + energy without entropy = -1017.67907094 energy(sigma->0) = -1017.67907094 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 17) --------------------------------------- + + + POTLOK: cpu time 0.2792: real time 0.2940 + SETDIJ: cpu time 3.7143: real time 3.7163 + EDDAV: cpu time 26.9549: real time 26.9732 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0760: real time 0.0760 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.0267: real time 31.0617 + + eigenvalue-minimisations : 2680 + total energy-change (2. order) :-0.9275524E-04 (-0.4934574E-04) + number of electron 762.0000007 magnetization 0.0000000 + augmentation part -16.3819099 magnetization 0.0921917 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54942.81247974 + -Hartree energ DENC = -10876.86218047 + -exchange EXHF = 2070.23789180 + -V(xc)+E(xc) XCENC = 1529.21302781 + PAW double counting = 61378.06499008 -60769.38263266 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.25073851 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.67916370 eV + + energy without entropy = -1017.67916370 energy(sigma->0) = -1017.67916370 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 18) --------------------------------------- + + + POTLOK: cpu time 0.2963: real time 0.2967 + SETDIJ: cpu time 3.7211: real time 3.7230 + EDDAV: cpu time 26.6637: real time 26.6823 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0907: real time 0.0907 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.7741: real time 30.7949 + + eigenvalue-minimisations : 2552 + total energy-change (2. order) :-0.8636785E-04 (-0.4479776E-04) + number of electron 762.0000007 magnetization 0.0000000 + augmentation part -16.3817963 magnetization 0.0917735 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54942.81247974 + -Hartree energ DENC = -10876.87195756 + -exchange EXHF = 2070.23798869 + -V(xc)+E(xc) XCENC = 1529.21326283 + PAW double counting = 61378.07096851 -60769.38977960 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.24021119 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.67925006 eV + + energy without entropy = -1017.67925006 energy(sigma->0) = -1017.67925006 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 19) --------------------------------------- + + + POTLOK: cpu time 0.2810: real time 0.2954 + SETDIJ: cpu time 3.7207: real time 3.7225 + EDDAV: cpu time 26.5663: real time 26.5854 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0767: real time 0.0772 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.6469: real time 30.6826 + + eigenvalue-minimisations : 2448 + total energy-change (2. order) :-0.8052413E-04 (-0.4175631E-04) + number of electron 762.0000007 magnetization 0.0000000 + augmentation part -16.3815772 magnetization 0.0912859 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54942.81247974 + -Hartree energ DENC = -10876.88032165 + -exchange EXHF = 2070.23847808 + -V(xc)+E(xc) XCENC = 1529.21360511 + PAW double counting = 61378.08009067 -60769.39988311 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.23177794 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.67933059 eV + + energy without entropy = -1017.67933059 energy(sigma->0) = -1017.67933059 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 20) --------------------------------------- + + + POTLOK: cpu time 0.2786: real time 0.2945 + SETDIJ: cpu time 3.7207: real time 3.7225 + EDDAV: cpu time 26.6261: real time 26.6436 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.7046: real time 30.7397 + + eigenvalue-minimisations : 2520 + total energy-change (2. order) :-0.7539594E-04 (-0.3940882E-04) + number of electron 762.0000007 magnetization 0.0000000 + augmentation part -16.3813281 magnetization 0.0908073 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54942.81247974 + -Hartree energ DENC = -10876.88793888 + -exchange EXHF = 2070.23861827 + -V(xc)+E(xc) XCENC = 1529.21381577 + PAW double counting = 61378.09203936 -60769.41298323 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.22343554 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.67940598 eV + + energy without entropy = -1017.67940598 energy(sigma->0) = -1017.67940598 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 21) --------------------------------------- + + + POTLOK: cpu time 0.2779: real time 0.2946 + SETDIJ: cpu time 3.7222: real time 3.7234 + EDDAV: cpu time 26.7611: real time 26.7790 + DOS: cpu time 0.0013: real time 0.0012 + CHARGE: cpu time 0.0765: real time 0.0765 + MIXING: cpu time 0.0009: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.8398: real time 30.8756 + + eigenvalue-minimisations : 2552 + total energy-change (2. order) :-0.7062267E-04 (-0.3715345E-04) + number of electron 762.0000007 magnetization 0.0000000 + augmentation part -16.3810990 magnetization 0.0903972 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54942.81247974 + -Hartree energ DENC = -10876.89599765 + -exchange EXHF = 2070.23878927 + -V(xc)+E(xc) XCENC = 1529.21396820 + PAW double counting = 61378.11099944 -60769.43321420 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.21449993 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.67947661 eV + + energy without entropy = -1017.67947661 energy(sigma->0) = -1017.67947661 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 22) --------------------------------------- + + + POTLOK: cpu time 0.2785: real time 0.2957 + SETDIJ: cpu time 3.7205: real time 3.7223 + EDDAV: cpu time 26.5272: real time 26.5462 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0966: real time 0.0966 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.6249: real time 30.6629 + + eigenvalue-minimisations : 2408 + total energy-change (2. order) :-0.6641566E-04 (-0.3463356E-04) + number of electron 762.0000007 magnetization 0.0000000 + augmentation part -16.3809152 magnetization 0.0900319 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54942.81247974 + -Hartree energ DENC = -10876.90407401 + -exchange EXHF = 2070.23880576 + -V(xc)+E(xc) XCENC = 1529.21409151 + PAW double counting = 61378.13113331 -60769.45453337 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.20544447 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.67954302 eV + + energy without entropy = -1017.67954302 energy(sigma->0) = -1017.67954302 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 23) --------------------------------------- + + + POTLOK: cpu time 0.2949: real time 0.2950 + SETDIJ: cpu time 3.7236: real time 3.7255 + EDDAV: cpu time 26.4467: real time 26.4641 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0764: real time 0.0764 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 30.5435: real time 30.5628 + + eigenvalue-minimisations : 2400 + total energy-change (2. order) :-0.6241409E-04 (-0.3231933E-04) + number of electron 762.0000007 magnetization 0.0000000 + augmentation part -16.3807579 magnetization 0.0897017 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54942.81247974 + -Hartree energ DENC = -10876.91177732 + -exchange EXHF = 2070.23898906 + -V(xc)+E(xc) XCENC = 1529.21427571 + PAW double counting = 61378.15179107 -60769.47622551 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.19713670 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.67960544 eV + + energy without entropy = -1017.67960544 energy(sigma->0) = -1017.67960544 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 24) --------------------------------------- + + + POTLOK: cpu time 0.2781: real time 0.2959 + SETDIJ: cpu time 3.7192: real time 3.7207 + EDDAV: cpu time 26.3484: real time 26.3667 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0764: real time 0.0765 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 30.4242: real time 30.4617 + + eigenvalue-minimisations : 2304 + total energy-change (2. order) :-0.5864835E-04 (-0.3035097E-04) + number of electron 762.0000007 magnetization 0.0000000 + augmentation part -16.3805857 magnetization 0.0893472 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54942.81247974 + -Hartree energ DENC = -10876.91881563 + -exchange EXHF = 2070.23917948 + -V(xc)+E(xc) XCENC = 1529.21447797 + PAW double counting = 61378.16980724 -60769.49520684 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.18958457 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.67966409 eV + + energy without entropy = -1017.67966409 energy(sigma->0) = -1017.67966409 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 25) --------------------------------------- + + + POTLOK: cpu time 0.2954: real time 0.2955 + SETDIJ: cpu time 3.7170: real time 3.7191 + EDDAV: cpu time 26.4389: real time 26.4574 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.5307: real time 30.5514 + + eigenvalue-minimisations : 2360 + total energy-change (2. order) :-0.5519914E-04 (-0.2863211E-04) + number of electron 762.0000007 magnetization 0.0000000 + augmentation part -16.3804053 magnetization 0.0890089 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54942.81247974 + -Hartree energ DENC = -10876.92550321 + -exchange EXHF = 2070.23933548 + -V(xc)+E(xc) XCENC = 1529.21464355 + PAW double counting = 61378.18851630 -60769.51487010 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.18231956 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.67971928 eV + + energy without entropy = -1017.67971928 energy(sigma->0) = -1017.67971928 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 26) --------------------------------------- + + + POTLOK: cpu time 0.2774: real time 0.2942 + SETDIJ: cpu time 3.7206: real time 3.7220 + EDDAV: cpu time 26.3792: real time 26.3974 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0764: real time 0.0765 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.4557: real time 30.4920 + + eigenvalue-minimisations : 2328 + total energy-change (2. order) :-0.5203655E-04 (-0.2701193E-04) + number of electron 762.0000007 magnetization 0.0000000 + augmentation part -16.3802469 magnetization 0.0886986 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54942.81247974 + -Hartree energ DENC = -10876.93193492 + -exchange EXHF = 2070.23941865 + -V(xc)+E(xc) XCENC = 1529.21478301 + PAW double counting = 61378.20802108 -60769.53533847 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.17519892 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.67977132 eV + + energy without entropy = -1017.67977132 energy(sigma->0) = -1017.67977132 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 27) --------------------------------------- + + + POTLOK: cpu time 0.2826: real time 0.2968 + SETDIJ: cpu time 3.7175: real time 3.7195 + EDDAV: cpu time 26.4787: real time 26.4956 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0770: real time 0.0776 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.5580: real time 30.5918 + + eigenvalue-minimisations : 2344 + total energy-change (2. order) :-0.4912607E-04 (-0.2543632E-04) + number of electron 762.0000007 magnetization 0.0000000 + augmentation part -16.3801119 magnetization 0.0884152 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54942.81247974 + -Hartree energ DENC = -10876.93805529 + -exchange EXHF = 2070.23948177 + -V(xc)+E(xc) XCENC = 1529.21490572 + PAW double counting = 61378.22680095 -60769.55501032 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.16842154 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.67982045 eV + + energy without entropy = -1017.67982045 energy(sigma->0) = -1017.67982045 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 28) --------------------------------------- + + + POTLOK: cpu time 0.2769: real time 0.2956 + SETDIJ: cpu time 3.7218: real time 3.7238 + EDDAV: cpu time 26.3578: real time 26.3750 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0768: real time 0.0768 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.4355: real time 30.4733 + + eigenvalue-minimisations : 2176 + total energy-change (2. order) :-0.4639465E-04 (-0.2394223E-04) + number of electron 762.0000007 magnetization 0.0000000 + augmentation part -16.3799818 magnetization 0.0881417 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54942.81247974 + -Hartree energ DENC = -10876.94381626 + -exchange EXHF = 2070.23960111 + -V(xc)+E(xc) XCENC = 1529.21503767 + PAW double counting = 61378.24408071 -60769.57309134 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.16215699 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.67986684 eV + + energy without entropy = -1017.67986684 energy(sigma->0) = -1017.67986684 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 29) --------------------------------------- + + + POTLOK: cpu time 0.2953: real time 0.2954 + SETDIJ: cpu time 3.7182: real time 3.7203 + EDDAV: cpu time 26.1867: real time 26.2039 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0770: real time 0.0770 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.2794: real time 30.2987 + + eigenvalue-minimisations : 2184 + total energy-change (2. order) :-0.4385927E-04 (-0.2264203E-04) + number of electron 762.0000007 magnetization 0.0000000 + augmentation part -16.3798504 magnetization 0.0878823 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54942.81247974 + -Hartree energ DENC = -10876.94932345 + -exchange EXHF = 2070.23975368 + -V(xc)+E(xc) XCENC = 1529.21517842 + PAW double counting = 61378.26097659 -60769.59073791 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.15623628 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.67991070 eV + + energy without entropy = -1017.67991070 energy(sigma->0) = -1017.67991070 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 30) --------------------------------------- + + + POTLOK: cpu time 0.2938: real time 0.2944 + SETDIJ: cpu time 3.7215: real time 3.7228 + EDDAV: cpu time 26.2911: real time 26.3086 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0789: real time 0.0789 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 30.3873: real time 30.4068 + + eigenvalue-minimisations : 2176 + total energy-change (2. order) :-0.4151196E-04 (-0.2142939E-04) + number of electron 762.0000007 magnetization 0.0000000 + augmentation part -16.3797328 magnetization 0.0876354 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54942.81247974 + -Hartree energ DENC = -10876.95447132 + -exchange EXHF = 2070.23981231 + -V(xc)+E(xc) XCENC = 1529.21529359 + PAW double counting = 61378.27704280 -60769.60753455 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.15057331 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.67995221 eV + + energy without entropy = -1017.67995221 energy(sigma->0) = -1017.67995221 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 31) --------------------------------------- + + + POTLOK: cpu time 0.2774: real time 0.2928 + SETDIJ: cpu time 3.7284: real time 3.7304 + EDDAV: cpu time 26.1594: real time 26.1774 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0764: real time 0.0764 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.2438: real time 30.2791 + + eigenvalue-minimisations : 2136 + total energy-change (2. order) :-0.3933492E-04 (-0.2028520E-04) + number of electron 762.0000007 magnetization 0.0000000 + augmentation part -16.3796234 magnetization 0.0874048 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54942.81247974 + -Hartree energ DENC = -10876.95931005 + -exchange EXHF = 2070.23988826 + -V(xc)+E(xc) XCENC = 1529.21540067 + PAW double counting = 61378.29224108 -60769.62341512 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.14527464 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.67999155 eV + + energy without entropy = -1017.67999155 energy(sigma->0) = -1017.67999155 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 32) --------------------------------------- + + + POTLOK: cpu time 0.2951: real time 0.2953 + SETDIJ: cpu time 3.7206: real time 3.7226 + EDDAV: cpu time 26.1809: real time 26.1990 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0765: real time 0.0765 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.2752: real time 30.2955 + + eigenvalue-minimisations : 2104 + total energy-change (2. order) :-0.3729772E-04 (-0.1920951E-04) + number of electron 762.0000007 magnetization 0.0000000 + augmentation part -16.3795268 magnetization 0.0871830 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54942.81247974 + -Hartree energ DENC = -10876.96384875 + -exchange EXHF = 2070.23994984 + -V(xc)+E(xc) XCENC = 1529.21549624 + PAW double counting = 61378.30629613 -60769.63810360 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.14029697 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.68002885 eV + + energy without entropy = -1017.68002885 energy(sigma->0) = -1017.68002885 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 33) --------------------------------------- + + + POTLOK: cpu time 0.2764: real time 0.2953 + SETDIJ: cpu time 3.7239: real time 3.7254 + EDDAV: cpu time 26.1099: real time 26.1282 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0773: real time 0.0773 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.1897: real time 30.2283 + + eigenvalue-minimisations : 2104 + total energy-change (2. order) :-0.3540846E-04 (-0.1822781E-04) + number of electron 762.0000007 magnetization 0.0000000 + augmentation part -16.3794284 magnetization 0.0869739 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54942.81247974 + -Hartree energ DENC = -10876.96819264 + -exchange EXHF = 2070.24006057 + -V(xc)+E(xc) XCENC = 1529.21559868 + PAW double counting = 61378.31994849 -60769.65233494 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.13562268 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.68006425 eV + + energy without entropy = -1017.68006425 energy(sigma->0) = -1017.68006425 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 34) --------------------------------------- + + + POTLOK: cpu time 0.2845: real time 0.2962 + SETDIJ: cpu time 3.7187: real time 3.7206 + EDDAV: cpu time 26.0714: real time 26.0888 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0765: real time 0.0765 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.1533: real time 30.1843 + + eigenvalue-minimisations : 2072 + total energy-change (2. order) :-0.3364319E-04 (-0.1730463E-04) + number of electron 762.0000007 magnetization 0.0000000 + augmentation part -16.3793426 magnetization 0.0867731 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54942.81247974 + -Hartree energ DENC = -10876.97223722 + -exchange EXHF = 2070.24009567 + -V(xc)+E(xc) XCENC = 1529.21568132 + PAW double counting = 61378.33207501 -60769.66501299 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.13117794 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.68009790 eV + + energy without entropy = -1017.68009790 energy(sigma->0) = -1017.68009790 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 35) --------------------------------------- + + + POTLOK: cpu time 0.2953: real time 0.2954 + SETDIJ: cpu time 3.7610: real time 3.7630 + EDDAV: cpu time 26.0219: real time 26.0394 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.1568: real time 30.1765 + + eigenvalue-minimisations : 2040 + total energy-change (2. order) :-0.3199693E-04 (-0.1644554E-04) + number of electron 762.0000007 magnetization 0.0000000 + augmentation part -16.3792584 magnetization 0.0865865 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54942.81247974 + -Hartree energ DENC = -10876.97602901 + -exchange EXHF = 2070.24016748 + -V(xc)+E(xc) XCENC = 1529.21576819 + PAW double counting = 61378.34399871 -60769.67744522 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.12706830 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.68012989 eV + + energy without entropy = -1017.68012989 energy(sigma->0) = -1017.68012989 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 36) --------------------------------------- + + + POTLOK: cpu time 0.2787: real time 0.2947 + SETDIJ: cpu time 3.7186: real time 3.7204 + EDDAV: cpu time 26.0674: real time 26.0839 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.1447: real time 30.1791 + + eigenvalue-minimisations : 2016 + total energy-change (2. order) :-0.3045891E-04 (-0.1564310E-04) + number of electron 762.0000007 magnetization 0.0000000 + augmentation part -16.3791857 magnetization 0.0864068 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54942.81247974 + -Hartree energ DENC = -10876.97957856 + -exchange EXHF = 2070.24020703 + -V(xc)+E(xc) XCENC = 1529.21583942 + PAW double counting = 61378.35490817 -60769.68883472 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.12317995 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.68016035 eV + + energy without entropy = -1017.68016035 energy(sigma->0) = -1017.68016035 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 37) --------------------------------------- + + + POTLOK: cpu time 0.2962: real time 0.2964 + SETDIJ: cpu time 3.7231: real time 3.7250 + EDDAV: cpu time 25.9284: real time 25.9458 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.0273: real time 30.0467 + + eigenvalue-minimisations : 1912 + total energy-change (2. order) :-0.2900364E-04 (-0.1487989E-04) + number of electron 762.0000007 magnetization 0.0000000 + augmentation part -16.3791123 magnetization 0.0862361 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54942.81247974 + -Hartree energ DENC = -10876.98291244 + -exchange EXHF = 2070.24027958 + -V(xc)+E(xc) XCENC = 1529.21591699 + PAW double counting = 61378.36537680 -60769.69974324 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.11958531 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.68018936 eV + + energy without entropy = -1017.68018936 energy(sigma->0) = -1017.68018936 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 38) --------------------------------------- + + + POTLOK: cpu time 0.2786: real time 0.2950 + SETDIJ: cpu time 3.7190: real time 3.7209 + EDDAV: cpu time 26.0594: real time 26.0771 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0762: real time 0.0762 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.1352: real time 30.1713 + + eigenvalue-minimisations : 2040 + total energy-change (2. order) :-0.2766469E-04 (-0.1420705E-04) + number of electron 762.0000007 magnetization 0.0000000 + augmentation part -16.3790519 magnetization 0.0860793 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54942.81247974 + -Hartree energ DENC = -10876.98613622 + -exchange EXHF = 2070.24032055 + -V(xc)+E(xc) XCENC = 1529.21597921 + PAW double counting = 61378.37526803 -60769.71004967 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.11607718 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.68021702 eV + + energy without entropy = -1017.68021702 energy(sigma->0) = -1017.68021702 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 39) --------------------------------------- + + + POTLOK: cpu time 0.2824: real time 0.2952 + SETDIJ: cpu time 3.7245: real time 3.7259 + EDDAV: cpu time 25.9234: real time 25.9404 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0773: real time 0.0773 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 30.0098: real time 30.0410 + + eigenvalue-minimisations : 1928 + total energy-change (2. order) :-0.2639322E-04 (-0.1352382E-04) + number of electron 762.0000007 magnetization 0.0000000 + augmentation part -16.3789913 magnetization 0.0859282 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54942.81247974 + -Hartree energ DENC = -10876.98898260 + -exchange EXHF = 2070.24034364 + -V(xc)+E(xc) XCENC = 1529.21603951 + PAW double counting = 61378.38405783 -60769.71921434 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.11296573 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.68024342 eV + + energy without entropy = -1017.68024341 energy(sigma->0) = -1017.68024342 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 40) --------------------------------------- + + + POTLOK: cpu time 0.2788: real time 0.2941 + SETDIJ: cpu time 3.7268: real time 3.7282 + EDDAV: cpu time 25.9081: real time 25.9262 + DOS: cpu time 0.0012: real time 0.0012 + -------------------------------------------- + LOOP: cpu time 29.9149: real time 29.9497 + + eigenvalue-minimisations : 1912 + total energy-change (2. order) :-0.2519824E-04 (-0.1290683E-04) + number of electron 762.0000007 magnetization 0.0000000 + augmentation part -16.3789913 magnetization 0.0859282 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54942.81247974 + -Hartree energ DENC = -10876.99173630 + -exchange EXHF = 2070.24038868 + -V(xc)+E(xc) XCENC = 1529.21609429 + PAW double counting = 61378.39250724 -60769.72801271 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.10998808 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.68026861 eV + + energy without entropy = -1017.68026861 energy(sigma->0) = -1017.68026861 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + + average (electrostatic) potential at core + the test charge radii are 1.1513 0.7215 + (the norm of the test charge is 1.0000) + 1 -73.4924 2 -73.6058 3 -73.5839 4 -73.8342 5 -73.4871 + 6 -73.3422 7 -73.4966 8 -73.6319 9 -70.1378 10 -73.2712 + 11 -73.9292 12 -73.6359 13 -73.7841 14 -73.6034 15 -73.5985 + 16 -73.5591 17 -71.1631 18 -73.2004 19 -73.7938 20 -73.5622 + 21 -73.4242 22 -73.3782 23 -73.9032 24 -73.5184 25 -73.5639 + 26 -73.3705 27 -73.5737 28 -73.8417 29 -73.7336 30 -73.6873 + 31 -73.6849 32 -73.9458 33 -60.8755 34 -61.1664 35 -61.3813 + 36 -60.8223 37 -61.0849 38 -61.4235 39 -61.1678 40 -61.3060 + 41 -61.5690 42 -61.3983 43 -61.4480 44 -61.1699 45 -61.3677 + 46 -61.2958 47 -61.6031 48 -61.4297 49 -61.6110 50 -60.9162 + 51 -61.1547 52 -61.5910 53 -61.5921 54 -60.7871 55 -60.9921 + 56 -61.4211 57 -61.4498 58 -61.4433 59 -61.2131 60 -60.8082 + 61 -61.1621 62 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self-consistency was not achieved in the given | +| number of steps (NELM). The forces and other quantities evaluated | +| might not be reliable so examine the results carefully. If you find | +| spurious results, we suggest increasing NELM, if you were close to | +| convergence or switching to a different ALGO or adjusting the | +| density mixing parameters otherwise. | +| | + ----------------------------------------------------------------------------- + + + optimized coefficients for linear combined projectors, energy window -32.65 10.99 + species Ce NT= 1 L= 0 0.989 -0.097 + species Ce NT= 1 L= 1 0.969 -0.001 + species Ce NT= 1 L= 2 0.726 -0.776 + species Ce NT= 1 L= 3 0.984 0.988 + species O NT= 2 L= 0 0.901 -0.969 + species O NT= 2 L= 1 0.851 -0.934 + + + + total charge + +# of ion s p d f tot +-------------------------------------------------- + 1 2.034 5.847 0.963 0.793 9.636 + 2 2.032 5.841 0.973 0.793 9.639 + 3 2.033 5.843 0.967 0.798 9.641 + 4 2.032 5.844 0.962 0.790 9.629 + 5 2.033 5.847 0.957 0.787 9.625 + 6 2.032 5.844 0.949 0.782 9.606 + 7 2.033 5.847 0.956 0.789 9.625 + 8 2.033 5.847 0.967 0.793 9.639 + 9 2.073 5.789 0.776 1.165 9.803 + 10 2.031 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26.2639: real time 26.2823 + DOS: cpu time 0.0013: real time 0.0023 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.3068: real time 30.3284 + + eigenvalue-minimisations : 2184 + total energy-change (2. order) : 0.1364558E+02 (-0.8336184E+02) + number of electron 762.0000021 magnetization -0.0000000 + augmentation part -16.5120778 magnetization 0.0806028 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55025.09109605 + -Hartree energ DENC = -10799.80290705 + -exchange EXHF = 2067.91820034 + -V(xc)+E(xc) XCENC = 1528.63856021 + PAW double counting = 61378.40027577 -60769.73611293 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4678.47454407 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1004.03466578 eV + + energy without entropy = -1004.03466578 energy(sigma->0) = -1004.03466578 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 2) --------------------------------------- + + + POTLOK: cpu time 0.2814: real time 0.2960 + SETDIJ: cpu time 3.7186: real time 3.7207 + EDDAV: cpu time 27.4014: real time 27.4194 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0781: real time 0.0781 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.4816: real time 31.5162 + + eigenvalue-minimisations : 3064 + total energy-change (2. order) :-0.1439584E+02 (-0.7016392E+01) + number of electron 762.0000029 magnetization 0.0000000 + augmentation part -16.5055597 magnetization 0.0757114 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55025.09109605 + -Hartree energ DENC = -10779.60607660 + -exchange EXHF = 2065.89638781 + -V(xc)+E(xc) XCENC = 1527.53926036 + PAW double counting = 61456.98392801 -60848.18179158 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4710.08407479 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.43050484 eV + + energy without entropy = -1018.43050484 energy(sigma->0) = -1018.43050484 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 3) --------------------------------------- + + + POTLOK: cpu time 0.2791: real time 0.2942 + SETDIJ: cpu time 3.7232: real time 3.7253 + EDDAV: cpu time 27.6673: real time 27.6878 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.7485: real time 31.7864 + + eigenvalue-minimisations : 3256 + total energy-change (2. order) :-0.1132432E+01 (-0.6839348E+00) + number of electron 762.0000034 magnetization 0.0000000 + augmentation part -16.3068914 magnetization 0.0535105 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55025.09109605 + -Hartree energ DENC = -10793.89864595 + -exchange EXHF = 2072.20151358 + -V(xc)+E(xc) XCENC = 1528.55816692 + PAW double counting = 61399.51075553 -60790.34059436 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4704.61599479 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.56293711 eV + + energy without entropy = -1019.56293711 energy(sigma->0) = -1019.56293711 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 4) --------------------------------------- + + + POTLOK: cpu time 0.2786: real time 0.2951 + SETDIJ: cpu time 3.7315: real time 3.7336 + EDDAV: cpu time 28.0564: real time 28.0769 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.1461: real time 32.1852 + + eigenvalue-minimisations : 3504 + total energy-change (2. order) : 0.7015979E-01 (-0.1622618E+00) + number of electron 762.0000037 magnetization 0.0000000 + augmentation part -16.2608719 magnetization 0.0440922 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55025.09109605 + -Hartree energ DENC = -10798.71591070 + -exchange EXHF = 2070.54400266 + -V(xc)+E(xc) XCENC = 1528.76692755 + PAW double counting = 61334.43073717 -60725.54311133 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4697.99728462 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.49277732 eV + + energy without entropy = -1019.49277732 energy(sigma->0) = -1019.49277732 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 5) --------------------------------------- + + + POTLOK: cpu time 0.2817: real time 0.2942 + SETDIJ: cpu time 3.7270: real time 3.7288 + EDDAV: cpu time 27.7451: real time 27.7651 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0773: real time 0.0773 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.8333: real time 31.8676 + + eigenvalue-minimisations : 3336 + total energy-change (2. order) :-0.2328285E-01 (-0.7186369E-01) + number of electron 762.0000039 magnetization 0.0000000 + augmentation part -16.3340167 magnetization 0.0389028 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55025.09109605 + -Hartree energ DENC = -10797.97778146 + -exchange EXHF = 2069.46527066 + -V(xc)+E(xc) XCENC = 1528.63922936 + PAW double counting = 61294.38298680 -60685.87850838 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4697.16911911 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.51606018 eV + + energy without entropy = -1019.51606018 energy(sigma->0) = -1019.51606018 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 6) --------------------------------------- + + + POTLOK: cpu time 0.2947: real time 0.2948 + SETDIJ: cpu time 3.7203: real time 3.7222 + EDDAV: cpu time 28.3544: real time 28.3736 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0764: real time 0.0764 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.4480: real time 32.4691 + + eigenvalue-minimisations : 3640 + total energy-change (2. order) :-0.9838589E-02 (-0.2464138E-01) + number of electron 762.0000040 magnetization 0.0000000 + augmentation part -16.3296027 magnetization 0.0384616 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55025.09109605 + -Hartree energ DENC = -10799.60484957 + -exchange EXHF = 2070.26227961 + -V(xc)+E(xc) XCENC = 1528.75288197 + PAW double counting = 61265.22645517 -60656.73933515 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.44519274 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.52589877 eV + + energy without entropy = -1019.52589877 energy(sigma->0) = -1019.52589877 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 7) --------------------------------------- + + + POTLOK: cpu time 0.2812: real time 0.2962 + SETDIJ: cpu time 3.7203: real time 3.7217 + EDDAV: cpu time 28.1306: real time 28.1506 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0764: real time 0.0764 + MIXING: cpu time 0.0009: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.2106: real time 32.2470 + + eigenvalue-minimisations : 3600 + total energy-change (2. order) :-0.7869942E-02 (-0.1091652E-01) + number of electron 762.0000041 magnetization 0.0000000 + augmentation part -16.3387306 magnetization 0.0395682 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55025.09109605 + -Hartree energ DENC = -10799.48164730 + -exchange EXHF = 2069.92259038 + -V(xc)+E(xc) XCENC = 1528.74746544 + PAW double counting = 61246.75873685 -60638.29483894 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.20793708 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.53376871 eV + + energy without entropy = -1019.53376871 energy(sigma->0) = -1019.53376871 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 8) --------------------------------------- + + + POTLOK: cpu time 0.2780: real time 0.2953 + SETDIJ: cpu time 3.7235: real time 3.7256 + EDDAV: cpu time 28.2806: real time 28.3008 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0761: real time 0.0761 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.3605: real time 32.4002 + + eigenvalue-minimisations : 3688 + total energy-change (2. order) :-0.3360061E-02 (-0.4122453E-02) + number of electron 762.0000041 magnetization 0.0000000 + augmentation part -16.3357660 magnetization 0.0373390 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55025.09109605 + -Hartree energ DENC = -10799.44771288 + -exchange EXHF = 2069.98282384 + -V(xc)+E(xc) XCENC = 1528.76189016 + PAW double counting = 61235.74266796 -60627.28450770 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.31415209 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.53712877 eV + + energy without entropy = -1019.53712877 energy(sigma->0) = -1019.53712877 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 9) --------------------------------------- + + + POTLOK: cpu time 0.2815: real time 0.2963 + SETDIJ: cpu time 3.7290: real time 3.7308 + EDDAV: cpu time 28.2313: real time 28.2509 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.3205: real time 32.3567 + + eigenvalue-minimisations : 3664 + total energy-change (2. order) :-0.2335079E-02 (-0.2167358E-02) + number of electron 762.0000041 magnetization 0.0000000 + augmentation part -16.3344078 magnetization 0.0338516 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55025.09109605 + -Hartree energ DENC = -10799.38040405 + -exchange EXHF = 2069.94865608 + -V(xc)+E(xc) XCENC = 1528.75983313 + PAW double counting = 61228.50777230 -60620.06574723 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.33143603 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.53946385 eV + + energy without entropy = -1019.53946385 energy(sigma->0) = -1019.53946385 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 10) --------------------------------------- + + + POTLOK: cpu time 0.2794: real time 0.2958 + SETDIJ: cpu time 3.7211: real time 3.7224 + EDDAV: cpu time 28.1686: real time 28.1889 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0764: real time 0.0764 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.2476: real time 32.2856 + + eigenvalue-minimisations : 3600 + total energy-change (2. order) :-0.1338490E-02 (-0.1234090E-02) + number of electron 762.0000041 magnetization 0.0000000 + augmentation part -16.3307108 magnetization 0.0303302 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55025.09109605 + -Hartree energ DENC = -10799.57095750 + -exchange EXHF = 2070.02489207 + -V(xc)+E(xc) XCENC = 1528.77133881 + PAW double counting = 61224.96416068 -60616.54113322 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.21096513 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.54080234 eV + + energy without entropy = -1019.54080234 energy(sigma->0) = -1019.54080234 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 11) --------------------------------------- + + + POTLOK: cpu time 0.2959: real time 0.2959 + SETDIJ: cpu time 3.7164: real time 3.7183 + EDDAV: cpu time 27.7837: real time 27.8029 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0772: real time 0.0777 + MIXING: cpu time 0.0009: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.8753: real time 31.8969 + + eigenvalue-minimisations : 3352 + total energy-change (2. order) :-0.9564456E-03 (-0.7966713E-03) + number of electron 762.0000042 magnetization 0.0000000 + augmentation part -16.3300923 magnetization 0.0287341 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55025.09109605 + -Hartree energ DENC = -10799.67460998 + -exchange EXHF = 2069.99546856 + -V(xc)+E(xc) XCENC = 1528.77003021 + PAW double counting = 61222.49044037 -60614.08626438 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.05868550 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.54175878 eV + + energy without entropy = -1019.54175878 energy(sigma->0) = -1019.54175878 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 12) --------------------------------------- + + + POTLOK: cpu time 0.2788: real time 0.2940 + SETDIJ: cpu time 3.7245: real time 3.7266 + EDDAV: cpu time 28.0307: real time 28.0515 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.1125: real time 32.1507 + + eigenvalue-minimisations : 3504 + total energy-change (2. order) :-0.7206901E-03 (-0.5221365E-03) + number of electron 762.0000042 magnetization 0.0000000 + augmentation part -16.3308948 magnetization 0.0273696 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55025.09109605 + -Hartree energ DENC = -10799.77888111 + -exchange EXHF = 2070.00668582 + -V(xc)+E(xc) XCENC = 1528.77194595 + PAW double counting = 61221.47791380 -60613.08580041 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.95620547 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.54247947 eV + + energy without entropy = -1019.54247947 energy(sigma->0) = -1019.54247947 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 13) --------------------------------------- + + + POTLOK: cpu time 0.2958: real time 0.2961 + SETDIJ: cpu time 3.7172: real time 3.7192 + EDDAV: cpu time 28.0343: real time 28.0548 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0764: real time 0.0764 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.1257: real time 32.1485 + + eigenvalue-minimisations : 3480 + total energy-change (2. order) :-0.5531539E-03 (-0.3718624E-03) + number of electron 762.0000042 magnetization 0.0000000 + augmentation part -16.3310811 magnetization 0.0261419 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55025.09109605 + -Hartree energ DENC = -10799.87114089 + -exchange EXHF = 2070.00826620 + -V(xc)+E(xc) XCENC = 1528.77392801 + PAW double counting = 61220.66349463 -60612.27479590 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.86464663 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.54303263 eV + + energy without entropy = -1019.54303263 energy(sigma->0) = -1019.54303263 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 14) --------------------------------------- + + + POTLOK: cpu time 0.2792: real time 0.2956 + SETDIJ: cpu time 3.7180: real time 3.7199 + EDDAV: cpu time 27.9934: real time 28.0125 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0773: real time 0.0773 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.0703: real time 32.1077 + + eigenvalue-minimisations : 3408 + total energy-change (2. order) :-0.4376896E-03 (-0.2821333E-03) + number of electron 762.0000042 magnetization 0.0000000 + augmentation part -16.3301896 magnetization 0.0246579 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55025.09109605 + -Hartree energ DENC = -10799.91377656 + -exchange EXHF = 2070.00878375 + -V(xc)+E(xc) XCENC = 1528.77497509 + PAW double counting = 61220.36068644 -60611.97515371 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.82084728 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.54347032 eV + + energy without entropy = -1019.54347032 energy(sigma->0) = -1019.54347032 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 15) --------------------------------------- + + + POTLOK: cpu time 0.2781: real time 0.2948 + SETDIJ: cpu time 3.7207: real time 3.7224 + EDDAV: cpu time 27.7099: real time 27.7284 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0763: real time 0.0764 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.7874: real time 31.8243 + + eigenvalue-minimisations : 3304 + total energy-change (2. order) :-0.3579060E-03 (-0.2283238E-03) + number of electron 762.0000042 magnetization 0.0000000 + augmentation part -16.3291604 magnetization 0.0232323 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55025.09109605 + -Hartree energ DENC = -10799.96100102 + -exchange EXHF = 2070.01072028 + -V(xc)+E(xc) XCENC = 1528.77586099 + PAW double counting = 61220.16642038 -60611.78494146 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.77274934 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.54382822 eV + + energy without entropy = -1019.54382822 energy(sigma->0) = -1019.54382822 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 16) --------------------------------------- + + + POTLOK: cpu time 0.2802: real time 0.2953 + SETDIJ: cpu time 3.7130: real time 3.7147 + EDDAV: cpu time 27.7983: real time 27.8171 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0921: real time 0.0921 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.8854: real time 31.9210 + + eigenvalue-minimisations : 3328 + total energy-change (2. order) :-0.2947836E-03 (-0.1902894E-03) + number of electron 762.0000042 magnetization 0.0000000 + augmentation part -16.3282183 magnetization 0.0219262 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55025.09109605 + -Hartree energ DENC = -10800.00250814 + -exchange EXHF = 2070.01289178 + -V(xc)+E(xc) XCENC = 1528.77657489 + PAW double counting = 61220.15778050 -60611.78163599 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.72908800 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.54412301 eV + + energy without entropy = -1019.54412301 energy(sigma->0) = -1019.54412301 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 17) --------------------------------------- + + + POTLOK: cpu time 0.2791: real time 0.2973 + SETDIJ: cpu time 3.7154: real time 3.7173 + EDDAV: cpu time 27.7829: real time 27.8019 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0773: real time 0.0774 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.8568: real time 31.8960 + + eigenvalue-minimisations : 3288 + total energy-change (2. order) :-0.2475560E-03 (-0.1562773E-03) + number of electron 762.0000042 magnetization 0.0000000 + augmentation part -16.3273994 magnetization 0.0208260 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55025.09109605 + -Hartree energ DENC = -10800.04719517 + -exchange EXHF = 2070.01448563 + -V(xc)+E(xc) XCENC = 1528.77730884 + PAW double counting = 61220.15822155 -60611.78706235 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.68199101 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.54437056 eV + + energy without entropy = -1019.54437056 energy(sigma->0) = -1019.54437056 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 18) --------------------------------------- + + + POTLOK: cpu time 0.2956: real time 0.2957 + SETDIJ: cpu time 3.7167: real time 3.7188 + EDDAV: cpu time 27.6062: real time 27.6250 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.6977: real time 31.7186 + + eigenvalue-minimisations : 3176 + total energy-change (2. order) :-0.2085171E-03 (-0.1280520E-03) + number of electron 762.0000042 magnetization 0.0000000 + augmentation part -16.3266828 magnetization 0.0198058 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55025.09109605 + -Hartree energ DENC = -10800.08368847 + -exchange EXHF = 2070.01548218 + -V(xc)+E(xc) XCENC = 1528.77805547 + PAW double counting = 61220.20936550 -60611.84288529 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.64277042 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.54457908 eV + + energy without entropy = -1019.54457908 energy(sigma->0) = -1019.54457908 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 19) --------------------------------------- + + + POTLOK: cpu time 0.2787: real time 0.2951 + SETDIJ: cpu time 3.7179: real time 3.7193 + EDDAV: cpu time 27.3520: real time 27.3720 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.4282: real time 31.4660 + + eigenvalue-minimisations : 2952 + total energy-change (2. order) :-0.1762533E-03 (-0.1061363E-03) + number of electron 762.0000042 magnetization 0.0000000 + augmentation part -16.3260172 magnetization 0.0188721 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55025.09109605 + -Hartree energ DENC = -10800.11582002 + -exchange EXHF = 2070.01639160 + -V(xc)+E(xc) XCENC = 1528.77881349 + PAW double counting = 61220.24812611 -60611.88588750 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.60824097 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.54475533 eV + + energy without entropy = -1019.54475533 energy(sigma->0) = -1019.54475533 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 20) --------------------------------------- + + + POTLOK: cpu time 0.2788: real time 0.2946 + SETDIJ: cpu time 3.7131: real time 3.7151 + EDDAV: cpu time 27.3008: real time 27.3195 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0764: real time 0.0764 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.3710: real time 31.4077 + + eigenvalue-minimisations : 2960 + total energy-change (2. order) :-0.1503096E-03 (-0.8973573E-04) + number of electron 762.0000042 magnetization 0.0000000 + augmentation part -16.3253970 magnetization 0.0179711 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55025.09109605 + -Hartree energ DENC = -10800.14261513 + -exchange EXHF = 2070.01722874 + -V(xc)+E(xc) XCENC = 1528.77949858 + PAW double counting = 61220.30692352 -60611.94871633 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.57908698 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.54490564 eV + + energy without entropy = -1019.54490564 energy(sigma->0) = -1019.54490564 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 21) --------------------------------------- + + + POTLOK: cpu time 0.2808: real time 0.2966 + SETDIJ: cpu time 3.7214: real time 3.7228 + EDDAV: cpu time 27.0905: real time 27.1099 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0765: real time 0.0765 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.1713: real time 31.2079 + + eigenvalue-minimisations : 2816 + total energy-change (2. order) :-0.1297405E-03 (-0.7654928E-04) + number of electron 762.0000042 magnetization 0.0000000 + augmentation part -16.3248295 magnetization 0.0171905 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55025.09109605 + -Hartree energ DENC = -10800.16620766 + -exchange EXHF = 2070.01786232 + -V(xc)+E(xc) XCENC = 1528.78006830 + PAW double counting = 61220.36452925 -60612.01006652 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.55308303 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.54503538 eV + + energy without entropy = -1019.54503538 energy(sigma->0) = -1019.54503538 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 22) --------------------------------------- + + + POTLOK: cpu time 0.2831: real time 0.3024 + SETDIJ: cpu time 3.7207: real time 3.7221 + EDDAV: cpu time 27.1694: real time 27.1878 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0764: real time 0.0764 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.2518: real time 31.2908 + + eigenvalue-minimisations : 2864 + total energy-change (2. order) :-0.1130056E-03 (-0.6585596E-04) + number of electron 762.0000042 magnetization 0.0000000 + augmentation part -16.3243255 magnetization 0.0165048 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55025.09109605 + -Hartree energ DENC = -10800.18661864 + -exchange EXHF = 2070.01837651 + -V(xc)+E(xc) XCENC = 1528.78055909 + PAW double counting = 61220.41899342 -60612.06798769 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.53033303 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.54514839 eV + + energy without entropy = -1019.54514839 energy(sigma->0) = -1019.54514839 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 23) --------------------------------------- + + + POTLOK: cpu time 0.2951: real time 0.2952 + SETDIJ: cpu time 3.7247: real time 3.7265 + EDDAV: cpu time 26.9609: real time 26.9785 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0764: real time 0.0764 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.0591: real time 31.0786 + + eigenvalue-minimisations : 2688 + total energy-change (2. order) :-0.9919757E-04 (-0.5683564E-04) + number of electron 762.0000042 magnetization 0.0000000 + augmentation part -16.3239704 magnetization 0.0159456 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55025.09109605 + -Hartree energ DENC = -10800.20446486 + -exchange EXHF = 2070.01882922 + -V(xc)+E(xc) XCENC = 1528.78100581 + PAW double counting = 61220.46580443 -60612.11788966 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.51039447 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.54524759 eV + + energy without entropy = -1019.54524759 energy(sigma->0) = -1019.54524759 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 24) --------------------------------------- + + + POTLOK: cpu time 0.2790: real time 0.2962 + SETDIJ: cpu time 3.7221: real time 3.7239 + EDDAV: cpu time 26.9983: real time 27.0163 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0767: real time 0.0767 + MIXING: cpu time 0.0007: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.0781: real time 31.1151 + + eigenvalue-minimisations : 2744 + total energy-change (2. order) :-0.8782765E-04 (-0.4973286E-04) + number of electron 762.0000042 magnetization 0.0000000 + augmentation part -16.3236058 magnetization 0.0154062 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55025.09109605 + -Hartree energ DENC = -10800.21995647 + -exchange EXHF = 2070.01934489 + -V(xc)+E(xc) XCENC = 1528.78140268 + PAW double counting = 61220.50909397 -60612.16377024 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.49331218 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.54533541 eV + + energy without entropy = -1019.54533541 energy(sigma->0) = -1019.54533541 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 25) --------------------------------------- + + + POTLOK: cpu time 0.2950: real time 0.2951 + SETDIJ: cpu time 3.7190: real time 3.7210 + EDDAV: cpu time 26.7478: real time 26.7660 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0779: real time 0.0779 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.8418: real time 30.8622 + + eigenvalue-minimisations : 2568 + total energy-change (2. order) :-0.7855480E-04 (-0.4384554E-04) + number of electron 762.0000042 magnetization 0.0000000 + augmentation part -16.3232799 magnetization 0.0149249 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55025.09109605 + -Hartree energ DENC = -10800.23305071 + -exchange EXHF = 2070.01962254 + -V(xc)+E(xc) XCENC = 1528.78173922 + PAW double counting = 61220.54815389 -60612.20513973 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.47860114 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.54541397 eV + + energy without entropy = -1019.54541397 energy(sigma->0) = -1019.54541397 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 26) --------------------------------------- + + + POTLOK: cpu time 0.2908: real time 0.2952 + SETDIJ: cpu time 3.7276: real time 3.7295 + EDDAV: cpu time 26.6897: real time 26.7082 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.7868: real time 30.8117 + + eigenvalue-minimisations : 2536 + total energy-change (2. order) :-0.7090792E-04 (-0.3912059E-04) + number of electron 762.0000042 magnetization 0.0000000 + augmentation part -16.3229474 magnetization 0.0145132 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55025.09109605 + -Hartree energ DENC = -10800.24407887 + -exchange EXHF = 2070.01988395 + -V(xc)+E(xc) XCENC = 1528.78203104 + PAW double counting = 61220.58374267 -60612.24278549 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.46614013 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.54548488 eV + + energy without entropy = -1019.54548488 energy(sigma->0) = -1019.54548488 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 27) --------------------------------------- + + + POTLOK: cpu time 0.2818: real time 0.2953 + SETDIJ: cpu time 3.7269: real time 3.7289 + EDDAV: cpu time 26.6176: real time 26.6348 + DOS: cpu time 0.0013: real time 0.0012 + CHARGE: cpu time 0.0768: real time 0.0768 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.7054: real time 30.7380 + + eigenvalue-minimisations : 2480 + total energy-change (2. order) :-0.6442344E-04 (-0.3509299E-04) + number of electron 762.0000042 magnetization 0.0000000 + augmentation part -16.3227391 magnetization 0.0141305 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55025.09109605 + -Hartree energ DENC = -10800.25339101 + -exchange EXHF = 2070.02006184 + -V(xc)+E(xc) XCENC = 1528.78230060 + PAW double counting = 61220.61840870 -60612.27936413 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.45542725 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.54554930 eV + + energy without entropy = -1019.54554930 energy(sigma->0) = -1019.54554930 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 28) --------------------------------------- + + + POTLOK: cpu time 0.2782: real time 0.2963 + SETDIJ: cpu time 3.7277: real time 3.7291 + EDDAV: cpu time 26.5038: real time 26.5226 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0007: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.5891: real time 30.6275 + + eigenvalue-minimisations : 2392 + total energy-change (2. order) :-0.5893533E-04 (-0.3179487E-04) + number of electron 762.0000042 magnetization 0.0000000 + augmentation part -16.3225608 magnetization 0.0137917 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55025.09109605 + -Hartree energ DENC = -10800.26149642 + -exchange EXHF = 2070.02030830 + -V(xc)+E(xc) XCENC = 1528.78252137 + PAW double counting = 61220.64600597 -60612.30853182 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.44627759 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.54560824 eV + + energy without entropy = -1019.54560824 energy(sigma->0) = -1019.54560824 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 29) --------------------------------------- + + + POTLOK: cpu time 0.2941: real time 0.2942 + SETDIJ: cpu time 3.7218: real time 3.7238 + EDDAV: cpu time 26.5004: real time 26.5175 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0766: real time 0.0771 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 30.5949: real time 30.6145 + + eigenvalue-minimisations : 2360 + total energy-change (2. order) :-0.5437781E-04 (-0.2907216E-04) + number of electron 762.0000042 magnetization 0.0000000 + augmentation part -16.3224156 magnetization 0.0134771 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55025.09109605 + -Hartree energ DENC = -10800.26831552 + -exchange EXHF = 2070.02046301 + -V(xc)+E(xc) XCENC = 1528.78269830 + PAW double counting = 61220.66823917 -60612.33208130 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.43852822 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.54566261 eV + + energy without entropy = -1019.54566261 energy(sigma->0) = -1019.54566261 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 30) --------------------------------------- + + + POTLOK: cpu time 0.2935: real time 0.2936 + SETDIJ: cpu time 3.7184: real time 3.7202 + EDDAV: cpu time 26.3632: real time 26.3817 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0773: real time 0.0773 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.4544: real time 30.4750 + + eigenvalue-minimisations : 2288 + total energy-change (2. order) :-0.5046880E-04 (-0.2671584E-04) + number of electron 762.0000042 magnetization 0.0000000 + augmentation part -16.3222669 magnetization 0.0132122 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55025.09109605 + -Hartree energ DENC = -10800.27403319 + -exchange EXHF = 2070.02061037 + -V(xc)+E(xc) XCENC = 1528.78284370 + PAW double counting = 61220.68694499 -60612.35186797 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.43207293 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.54571308 eV + + energy without entropy = -1019.54571308 energy(sigma->0) = -1019.54571308 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 31) --------------------------------------- + + + POTLOK: cpu time 0.2807: real time 0.2958 + SETDIJ: cpu time 3.7256: real time 3.7277 + EDDAV: cpu time 26.3051: real time 26.3232 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.3902: real time 30.4253 + + eigenvalue-minimisations : 2232 + total energy-change (2. order) :-0.4705849E-04 (-0.2472795E-04) + number of electron 762.0000042 magnetization 0.0000000 + augmentation part -16.3221401 magnetization 0.0129902 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55025.09109605 + -Hartree energ DENC = -10800.27878607 + -exchange EXHF = 2070.02072102 + -V(xc)+E(xc) XCENC = 1528.78297115 + PAW double counting = 61220.70365923 -60612.36953233 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.42665509 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.54576014 eV + + energy without entropy = -1019.54576014 energy(sigma->0) = -1019.54576014 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 32) --------------------------------------- + + + POTLOK: cpu time 0.2954: real time 0.2961 + SETDIJ: cpu time 3.7204: real time 3.7219 + EDDAV: cpu time 26.1664: real time 26.1848 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 30.2608: real time 30.2813 + + eigenvalue-minimisations : 2112 + total energy-change (2. order) :-0.4404051E-04 (-0.2297946E-04) + number of electron 762.0000042 magnetization 0.0000000 + augmentation part -16.3220336 magnetization 0.0127843 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55025.09109605 + -Hartree energ DENC = -10800.28274386 + -exchange EXHF = 2070.02081596 + -V(xc)+E(xc) XCENC = 1528.78308705 + PAW double counting = 61220.71893981 -60612.38563962 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.42212547 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.54580418 eV + + energy without entropy = -1019.54580418 energy(sigma->0) = -1019.54580418 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 33) --------------------------------------- + + + POTLOK: cpu time 0.2788: real time 0.2964 + SETDIJ: cpu time 3.7199: real time 3.7217 + EDDAV: cpu time 26.2211: real time 26.2385 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0929: real time 0.0929 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 30.3151: real time 30.3520 + + eigenvalue-minimisations : 2128 + total energy-change (2. order) :-0.4137964E-04 (-0.2149590E-04) + number of electron 762.0000042 magnetization 0.0000000 + augmentation part -16.3219575 magnetization 0.0125977 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55025.09109605 + -Hartree energ DENC = -10800.28604034 + -exchange EXHF = 2070.02088747 + -V(xc)+E(xc) XCENC = 1528.78317552 + PAW double counting = 61220.73260346 -60612.40000962 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.41832401 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.54584556 eV + + energy without entropy = -1019.54584556 energy(sigma->0) = -1019.54584556 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 34) --------------------------------------- + + + POTLOK: cpu time 0.2828: real time 0.2982 + SETDIJ: cpu time 3.7315: real time 3.7333 + EDDAV: cpu time 26.0648: real time 26.0818 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0765: real time 0.0765 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.1576: real time 30.1919 + + eigenvalue-minimisations : 2048 + total energy-change (2. order) :-0.3899972E-04 (-0.2016209E-04) + number of electron 762.0000042 magnetization 0.0000000 + augmentation part -16.3218980 magnetization 0.0124373 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55025.09109605 + -Hartree energ DENC = -10800.28884356 + -exchange EXHF = 2070.02097406 + -V(xc)+E(xc) XCENC = 1528.78324781 + PAW double counting = 61220.74335234 -60612.41133150 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.41514567 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.54588456 eV + + energy without entropy = -1019.54588456 energy(sigma->0) = -1019.54588456 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 35) --------------------------------------- + + + POTLOK: cpu time 0.2988: real time 0.2996 + SETDIJ: cpu time 3.7221: real time 3.7234 + EDDAV: cpu time 26.0078: real time 26.0255 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0772: real time 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+-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9614: real time 3.9635 + + +-------------------------------------------------------------------------------------------------------- + + + Conjugate gradient step on ions: + trial-energy change: -1.865811 1 .order -1.849610 -3.002433 -0.696787 + (g-gl).g = 0.371E+01 g.g = 0.362E+01 gl.gl = 0.739E+01 + g(Force) = 0.362E+01 g(Stress)= 0.000E+00 ortho = 0.928E-02 + gamma = 0.50226 + trial = 0.82735 + opt step = 1.06452 (harmonic = 1.07738) maximal distance =0.14819664 + next E = -1019.646331 (d E = -1.96606) + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0276: real time 0.0924 + FEWALD: cpu time 0.0045: real time 0.0045 + + real space projection operators: + total allocation : 64580.19 KBytes + max/ min on nodes : 4805.44 3688.62 + + ORTHCH: cpu time 0.2127: real time 0.2127 + LOOP+: cpu time 1315.7877: real time 1317.1698 + + +--------------------------------------- Ionic step 16 ------------------------------------------- + + + + +--------------------------------------- Iteration 16( 1) --------------------------------------- + + + POTLOK: cpu time 0.2661: real time 0.2665 + SETDIJ: cpu time 3.6924: real time 3.6940 + EDDAV: cpu time 26.1202: real time 26.1376 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0771: real time 0.0775 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.1578: real time 30.1777 + + eigenvalue-minimisations : 2048 + total energy-change (2. order) : 0.1150944E+01 (-0.6855607E+01) + number of electron 762.0000032 magnetization 0.0000001 + augmentation part -16.3572889 magnetization 0.0132251 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55038.69816703 + -Hartree energ DENC = -10787.13149708 + -exchange EXHF = 2069.82782058 + -V(xc)+E(xc) XCENC = 1528.71925717 + PAW double counting = 61220.77978332 -60612.44974602 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4693.55551589 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.39510696 eV + + energy without entropy = -1018.39510696 energy(sigma->0) = -1018.39510696 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 2) --------------------------------------- + + + POTLOK: cpu time 0.2801: real time 0.2957 + SETDIJ: cpu time 3.6928: real time 3.6947 + EDDAV: cpu time 27.4018: real time 27.4197 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0765: real time 0.0765 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.4532: real time 31.4886 + + eigenvalue-minimisations : 3024 + total energy-change (2. order) :-0.1157672E+01 (-0.5502409E+00) + number of electron 762.0000027 magnetization 0.0000001 + augmentation part -16.3394645 magnetization 0.0113788 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55038.69816703 + -Hartree energ DENC = -10785.43688662 + -exchange EXHF = 2069.74335817 + -V(xc)+E(xc) XCENC = 1528.63946954 + PAW double counting = 61229.28056185 -60620.88990928 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.30416366 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.55277904 eV + + energy without entropy = -1019.55277904 energy(sigma->0) = -1019.55277904 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 3) --------------------------------------- + + + POTLOK: cpu time 0.2788: real time 0.2960 + SETDIJ: cpu time 3.7166: real time 3.7184 + EDDAV: cpu time 27.7316: real time 27.7515 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0781: real time 0.0781 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.8073: real time 31.8462 + + eigenvalue-minimisations : 3280 + total energy-change (2. order) :-0.9406302E-01 (-0.5603752E-01) + number of electron 762.0000024 magnetization 0.0000001 + augmentation part -16.3117265 magnetization 0.0078143 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55038.69816703 + -Hartree energ DENC = -10786.39620368 + -exchange EXHF = 2070.16383789 + -V(xc)+E(xc) XCENC = 1528.71568564 + PAW double counting = 61223.51612427 -60615.11022802 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.95084913 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.64684207 eV + + energy without entropy = -1019.64684207 energy(sigma->0) = -1019.64684207 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 4) --------------------------------------- + + + POTLOK: cpu time 0.2781: real time 0.2958 + SETDIJ: cpu time 3.7294: real time 3.7312 + EDDAV: cpu time 28.2143: real time 28.2343 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0764: real time 0.0765 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.3003: real time 32.3399 + + eigenvalue-minimisations : 3616 + total energy-change (2. order) : 0.3976043E-02 (-0.1182882E-01) + number of electron 762.0000022 magnetization 0.0000001 + augmentation part -16.3080125 magnetization 0.0038674 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55038.69816703 + -Hartree energ DENC = -10786.66517852 + -exchange EXHF = 2069.97741808 + -V(xc)+E(xc) XCENC = 1528.72025063 + PAW double counting = 61216.74567892 -60608.39629848 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.43952762 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.64286602 eV + + energy without entropy = -1019.64286602 energy(sigma->0) = -1019.64286602 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 5) --------------------------------------- + + + POTLOK: cpu time 0.2798: real time 0.2961 + SETDIJ: cpu time 3.7327: real time 3.7341 + EDDAV: cpu time 27.7881: real time 27.8065 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.8794: real time 31.9154 + + eigenvalue-minimisations : 3320 + total energy-change (2. order) :-0.1580173E-02 (-0.5079334E-02) + number of electron 762.0000020 magnetization 0.0000001 + augmentation part -16.3147828 magnetization 0.0023499 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55038.69816703 + -Hartree energ DENC = -10786.73777721 + -exchange EXHF = 2069.94809590 + -V(xc)+E(xc) XCENC = 1528.71786056 + PAW double counting = 61212.28736803 -60603.98347022 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.29131423 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.64444620 eV + + energy without entropy = -1019.64444620 energy(sigma->0) = -1019.64444620 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 6) --------------------------------------- + + + POTLOK: cpu time 0.2952: real time 0.2953 + SETDIJ: cpu time 3.7181: real time 3.7199 + EDDAV: cpu time 28.2292: real time 28.2475 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0764: real time 0.0768 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 32.3208: real time 32.3415 + + eigenvalue-minimisations : 3648 + total energy-change (2. order) :-0.7862739E-03 (-0.1827137E-02) + number of electron 762.0000020 magnetization 0.0000001 + augmentation part -16.3127174 magnetization 0.0020891 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55038.69816703 + -Hartree energ DENC = -10786.89483658 + -exchange EXHF = 2069.99825982 + -V(xc)+E(xc) XCENC = 1528.72842403 + PAW double counting = 61208.88989857 -60600.59219553 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.18957375 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.64523247 eV + + energy without entropy = -1019.64523247 energy(sigma->0) = -1019.64523247 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 7) --------------------------------------- + + + POTLOK: cpu time 0.2787: real time 0.2955 + SETDIJ: cpu time 3.7171: real time 3.7189 + EDDAV: cpu time 28.2426: real time 28.2619 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.3183: real time 32.3561 + + eigenvalue-minimisations : 3624 + total energy-change (2. order) :-0.5415936E-03 (-0.7359965E-03) + number of electron 762.0000019 magnetization 0.0000001 + augmentation part -16.3131006 magnetization 0.0019517 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55038.69816703 + -Hartree energ DENC = -10786.84928067 + -exchange EXHF = 2069.95574881 + -V(xc)+E(xc) XCENC = 1528.72601529 + PAW double counting = 61206.94166401 -60598.65381469 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.18089778 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.64577406 eV + + energy without entropy = -1019.64577406 energy(sigma->0) = -1019.64577406 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 8) --------------------------------------- + + + POTLOK: cpu time 0.2795: real time 0.2951 + SETDIJ: cpu time 3.7178: real time 3.7197 + EDDAV: cpu time 28.3964: real time 28.4199 + DOS: cpu time 0.0107: real time 0.0110 + CHARGE: cpu time 0.0849: real time 0.0861 + MIXING: cpu time 0.0016: real time 0.0016 + -------------------------------------------- + LOOP: cpu time 32.4925: real time 32.5350 + + eigenvalue-minimisations : 3696 + total energy-change (2. order) :-0.2529641E-03 (-0.2963128E-03) + number of electron 762.0000019 magnetization 0.0000001 + augmentation part -16.3114357 magnetization 0.0016412 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55038.69816703 + -Hartree energ DENC = -10786.87837660 + -exchange EXHF = 2069.97531948 + -V(xc)+E(xc) XCENC = 1528.72988419 + PAW double counting = 61205.63631595 -60597.35403963 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.16992137 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.64602703 eV + + energy without entropy = -1019.64602703 energy(sigma->0) = -1019.64602703 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 9) --------------------------------------- + + + POTLOK: cpu time 0.2906: real time 0.3071 + SETDIJ: cpu time 3.7238: real time 3.7260 + EDDAV: cpu time 28.3229: real time 28.3442 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.4152: real time 32.4551 + + eigenvalue-minimisations : 3672 + total energy-change (2. order) :-0.1430235E-03 (-0.1434527E-03) + number of electron 762.0000019 magnetization 0.0000001 + augmentation part -16.3112210 magnetization 0.0011665 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55038.69816703 + -Hartree energ DENC = -10786.86316258 + -exchange EXHF = 2069.96146587 + -V(xc)+E(xc) XCENC = 1528.72874756 + PAW double counting = 61204.79011526 -60596.51644904 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.16167809 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.64617005 eV + + energy without entropy = -1019.64617005 energy(sigma->0) = -1019.64617005 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 10) --------------------------------------- + + + POTLOK: cpu time 0.2777: real time 0.2942 + SETDIJ: cpu time 3.7202: real time 3.7221 + EDDAV: cpu time 28.3625: real time 28.3820 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0765: real time 0.0765 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.4390: real time 32.4769 + + eigenvalue-minimisations : 3680 + total energy-change (2. order) :-0.8397961E-04 (-0.7586337E-04) + number of electron 762.0000019 magnetization 0.0000001 + augmentation part -16.3102557 magnetization 0.0006013 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55038.69816703 + -Hartree energ DENC = -10786.90763441 + -exchange EXHF = 2069.97849883 + -V(xc)+E(xc) XCENC = 1528.73169805 + PAW double counting = 61204.32683234 -60596.05913205 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.13130776 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.64625403 eV + + energy without entropy = -1019.64625403 energy(sigma->0) = -1019.64625403 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 11) --------------------------------------- + + + POTLOK: cpu time 0.2952: real time 0.2957 + SETDIJ: cpu time 3.7218: real time 3.7230 + EDDAV: cpu time 27.9934: real time 28.0121 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0773: real time 0.0773 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.0898: real time 32.1104 + + eigenvalue-minimisations : 3472 + total energy-change (2. order) :-0.6168581E-04 (-0.4591146E-04) + number of electron 762.0000019 magnetization 0.0000001 + augmentation part -16.3102367 magnetization 0.0001432 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55038.69816703 + -Hartree energ DENC = -10786.91127212 + -exchange EXHF = 2069.96734790 + -V(xc)+E(xc) XCENC = 1528.73076244 + PAW double counting = 61203.98461357 -60595.72265267 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.10990579 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.64631572 eV + + energy without entropy = -1019.64631572 energy(sigma->0) = -1019.64631572 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 12) --------------------------------------- + + + POTLOK: cpu time 0.2789: real time 0.2966 + SETDIJ: cpu time 3.7706: real time 3.7722 + EDDAV: cpu time 27.8805: real time 27.8988 + DOS: cpu time 0.0013: real time 0.0012 + CHARGE: cpu time 0.0789: real time 0.0793 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.0110: real time 32.0491 + + eigenvalue-minimisations : 3384 + total energy-change (2. order) :-0.4740053E-04 (-0.3210605E-04) + number of electron 762.0000019 magnetization 0.0000001 + augmentation part -16.3100684 magnetization -0.0002198 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55038.69816703 + -Hartree energ DENC = -10786.93182248 + -exchange EXHF = 2069.97348172 + -V(xc)+E(xc) XCENC = 1528.73171595 + PAW double counting = 61203.85494349 -60595.59635077 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.09312199 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.64636312 eV + + energy without entropy = -1019.64636312 energy(sigma->0) = -1019.64636312 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 13) --------------------------------------- + + + POTLOK: cpu time 0.2948: real time 0.2949 + SETDIJ: cpu time 3.7518: real time 3.7537 + EDDAV: cpu time 27.6807: real time 27.6985 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.8071: real time 31.8269 + + eigenvalue-minimisations : 3224 + total energy-change (2. order) :-0.4082432E-04 (-0.2482192E-04) + number of electron 762.0000019 magnetization 0.0000001 + augmentation part -16.3099613 magnetization -0.0005037 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55038.69816703 + -Hartree energ DENC = -10786.94443386 + -exchange EXHF = 2069.97185943 + -V(xc)+E(xc) XCENC = 1528.73200058 + PAW double counting = 61203.72890043 -60595.47237140 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.07715009 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.64640394 eV + + energy without entropy = -1019.64640394 energy(sigma->0) = -1019.64640394 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 14) --------------------------------------- + + + POTLOK: cpu time 0.2801: real time 0.2955 + SETDIJ: cpu time 3.7251: real time 3.7265 + EDDAV: cpu time 27.2886: real time 27.3084 + DOS: cpu time 0.0015: real time 0.0018 + CHARGE: cpu time 0.0764: real time 0.0764 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.3726: real time 31.4096 + + eigenvalue-minimisations : 2944 + total energy-change (2. order) :-0.3575372E-04 (-0.2048454E-04) + number of electron 762.0000019 magnetization 0.0000001 + augmentation part -16.3097742 magnetization -0.0007381 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55038.69816703 + -Hartree energ DENC = -10786.94981295 + -exchange EXHF = 2069.97176086 + -V(xc)+E(xc) XCENC = 1528.73216257 + PAW double counting = 61203.69157023 -60595.43676985 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.07014152 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.64643970 eV + + energy without entropy = -1019.64643970 energy(sigma->0) = -1019.64643970 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 15) --------------------------------------- + + + POTLOK: cpu time 0.2787: real time 0.2945 + SETDIJ: cpu time 3.7177: real time 3.7195 + EDDAV: cpu time 26.9661: real time 26.9854 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0764: real time 0.0764 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.0411: real time 31.0781 + + eigenvalue-minimisations : 2720 + total energy-change (2. order) :-0.3256183E-04 (-0.1788206E-04) + number of electron 762.0000019 magnetization 0.0000001 + augmentation part -16.3096077 magnetization -0.0009396 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55038.69816703 + -Hartree energ DENC = -10786.95642065 + -exchange EXHF = 2069.97200933 + -V(xc)+E(xc) XCENC = 1528.73234814 + PAW double counting = 61203.65457821 -60595.40112372 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.06265454 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.64647226 eV + + energy without entropy = -1019.64647226 energy(sigma->0) = -1019.64647226 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 16) --------------------------------------- + + + POTLOK: cpu time 0.2778: real time 0.2962 + SETDIJ: cpu time 3.7202: real time 3.7221 + EDDAV: cpu time 26.1063: real time 26.1243 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0770: real time 0.0770 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.1833: real time 30.2216 + + eigenvalue-minimisations : 2040 + total energy-change (2. order) :-0.2985113E-04 (-0.1598032E-04) + number of electron 762.0000019 magnetization 0.0000001 + augmentation part -16.3094517 magnetization -0.0011243 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55038.69816703 + -Hartree energ DENC = -10786.96092235 + -exchange EXHF = 2069.97209004 + -V(xc)+E(xc) XCENC = 1528.73247954 + PAW double counting = 61203.65190443 -60595.39969511 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.05714963 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.64650211 eV + + energy without entropy = -1019.64650211 energy(sigma->0) = -1019.64650211 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 17) --------------------------------------- + + + POTLOK: cpu time 0.2796: real time 0.3044 + SETDIJ: cpu time 3.7171: real time 3.7190 + EDDAV: cpu time 26.0671: real time 26.0854 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 30.1435: real time 30.1886 + + eigenvalue-minimisations : 2024 + total energy-change (2. order) :-0.2788968E-04 (-0.1474978E-04) + number of electron 762.0000019 magnetization 0.0000001 + augmentation part -16.3093548 magnetization -0.0012838 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55038.69816703 + -Hartree energ DENC = -10786.96537612 + -exchange EXHF = 2069.97215765 + -V(xc)+E(xc) XCENC = 1528.73259342 + PAW double counting = 61203.65378982 -60595.40264348 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.05184224 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.64653000 eV + + energy without entropy = -1019.64653000 energy(sigma->0) = -1019.64653000 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 18) --------------------------------------- + + + POTLOK: cpu time 0.2946: real time 0.2955 + SETDIJ: cpu time 3.7243: real time 3.7258 + EDDAV: cpu time 26.0019: real time 26.0198 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.0994: real time 30.1197 + + eigenvalue-minimisations : 1984 + total energy-change (2. order) :-0.2620762E-04 (-0.1371411E-04) + number of electron 762.0000019 magnetization 0.0000001 + augmentation part -16.3092730 magnetization -0.0014261 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55038.69816703 + -Hartree energ DENC = -10786.96904245 + -exchange EXHF = 2069.97223413 + -V(xc)+E(xc) XCENC = 1528.73269257 + PAW double counting = 61203.65767924 -60595.40734774 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.04756293 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.64655621 eV + + energy without entropy = -1019.64655621 energy(sigma->0) = -1019.64655621 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 19) --------------------------------------- + + + POTLOK: cpu time 0.2822: real time 0.2961 + SETDIJ: cpu time 3.7150: real time 3.7164 + EDDAV: cpu time 25.9224: real time 25.9404 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.9983: real time 30.0315 + + eigenvalue-minimisations : 1960 + total energy-change (2. order) :-0.2473204E-04 (-0.1283581E-04) + number of electron 762.0000019 magnetization 0.0000001 + augmentation part -16.3092048 magnetization -0.0015457 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55038.69816703 + -Hartree energ DENC = -10786.97205771 + -exchange EXHF = 2069.97230095 + -V(xc)+E(xc) XCENC = 1528.73278517 + PAW double counting = 61203.66197132 -60595.41227873 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.04409290 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.64658094 eV + + energy without entropy = -1019.64658094 energy(sigma->0) = -1019.64658094 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 20) --------------------------------------- + + + POTLOK: cpu time 0.2766: real time 0.2953 + SETDIJ: cpu time 3.7180: real time 3.7194 + EDDAV: cpu time 25.8417: real time 25.8586 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0770: real time 0.0770 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.9155: real time 29.9524 + + eigenvalue-minimisations : 1856 + total energy-change (2. order) :-0.2337868E-04 (-0.1205211E-04) + number of electron 762.0000019 magnetization 0.0000001 + augmentation part -16.3091402 magnetization -0.0016491 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55038.69816703 + -Hartree energ DENC = -10786.97438756 + -exchange EXHF = 2069.97234684 + -V(xc)+E(xc) XCENC = 1528.73286131 + PAW double counting = 61203.66605913 -60595.41688887 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.04138614 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.64660432 eV + + energy without entropy = -1019.64660432 energy(sigma->0) = -1019.64660432 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 21) --------------------------------------- + + + POTLOK: cpu time 0.2782: real time 0.2948 + SETDIJ: cpu time 3.7226: real time 3.7240 + EDDAV: cpu time 25.8119: real time 25.8286 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0770: real time 0.0770 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.8919: real time 29.9265 + + eigenvalue-minimisations : 1872 + total energy-change (2. order) :-0.2216599E-04 (-0.1138564E-04) + number of electron 762.0000019 magnetization 0.0000001 + augmentation part -16.3090916 magnetization -0.0017382 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55038.69816703 + -Hartree energ DENC = -10786.97628885 + -exchange EXHF = 2069.97237705 + -V(xc)+E(xc) XCENC = 1528.73292118 + PAW double counting = 61203.66998754 -60595.42126733 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.03914705 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.64662648 eV + + energy without entropy = -1019.64662648 energy(sigma->0) = -1019.64662648 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 22) --------------------------------------- + + + POTLOK: cpu time 0.2792: real time 0.2938 + SETDIJ: cpu time 3.7210: real time 3.7223 + EDDAV: cpu time 25.7747: real time 25.7917 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0786: real time 0.0786 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.8556: real time 29.8885 + + eigenvalue-minimisations : 1848 + total energy-change (2. order) :-0.2105811E-04 (-0.1078687E-04) + number of electron 762.0000019 magnetization 0.0000001 + augmentation part -16.3090515 magnetization -0.0018152 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55038.69816703 + -Hartree energ DENC = -10786.97781073 + -exchange EXHF = 2069.97241342 + -V(xc)+E(xc) XCENC = 1528.73296479 + PAW double counting = 61203.67395241 -60595.42560000 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.03735840 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.64664754 eV + + energy without entropy = -1019.64664754 energy(sigma->0) = -1019.64664754 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 23) --------------------------------------- + + + POTLOK: cpu time 0.2955: real time 0.2956 + SETDIJ: cpu time 3.7192: real time 3.7209 + EDDAV: cpu time 25.7389: real time 25.7572 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0773: real time 0.0773 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.8328: real time 29.8530 + + eigenvalue-minimisations : 1792 + total energy-change (2. order) :-0.2003421E-04 (-0.1022823E-04) + number of electron 762.0000019 magnetization 0.0000001 + augmentation part -16.3090212 magnetization -0.0018828 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55038.69816703 + -Hartree energ DENC = -10786.97902765 + -exchange EXHF = 2069.97243662 + -V(xc)+E(xc) XCENC = 1528.73300171 + PAW double counting = 61203.67717179 -60595.42912234 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.03591868 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.64666758 eV + + energy without entropy = -1019.64666758 energy(sigma->0) = -1019.64666758 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 24) --------------------------------------- + + + POTLOK: cpu time 0.2767: real time 0.2936 + SETDIJ: cpu time 3.7196: real time 3.7214 + EDDAV: cpu time 25.6278: real time 25.6449 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0764: real time 0.0764 + MIXING: cpu time 0.0008: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 29.7024: real time 29.7383 + + eigenvalue-minimisations : 1728 + total energy-change (2. order) :-0.1906945E-04 (-0.9718743E-05) + number of electron 762.0000019 magnetization 0.0000001 + augmentation part -16.3089955 magnetization -0.0019421 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55038.69816703 + -Hartree energ DENC = -10786.98008579 + -exchange EXHF = 2069.97248791 + -V(xc)+E(xc) XCENC = 1528.73303304 + PAW double counting = 61203.68047288 -60595.43266245 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.03472321 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.64668665 eV + + energy without entropy = -1019.64668665 energy(sigma->0) = -1019.64668665 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 25) --------------------------------------- + + + POTLOK: cpu time 0.2949: real time 0.2950 + SETDIJ: cpu time 3.7211: real time 3.7229 + EDDAV: cpu time 25.6787: real time 25.6951 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0771: real time 0.0776 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 29.7737: real time 29.7926 + + eigenvalue-minimisations : 1728 + total energy-change (2. order) :-0.1817766E-04 (-0.9253704E-05) + number of electron 762.0000019 magnetization 0.0000001 + augmentation part -16.3089744 magnetization -0.0019948 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55038.69816703 + -Hartree energ DENC = -10786.98088704 + -exchange EXHF = 2069.97250027 + -V(xc)+E(xc) XCENC = 1528.73305910 + PAW double counting = 61203.68300962 -60595.43539421 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.03378354 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.64670482 eV + + energy without entropy = -1019.64670482 energy(sigma->0) = -1019.64670482 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 26) --------------------------------------- + + + POTLOK: cpu time 0.2927: real time 0.2957 + SETDIJ: cpu time 3.7193: real time 3.7212 + EDDAV: cpu time 25.6015: real time 25.6185 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 29.6920: real time 29.7139 + + eigenvalue-minimisations : 1712 + total energy-change (2. order) :-0.1734870E-04 (-0.8831472E-05) + number of electron 762.0000019 magnetization 0.0000001 + augmentation part -16.3089584 magnetization -0.0020372 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55038.69816703 + -Hartree energ DENC = -10786.98156028 + -exchange EXHF = 2069.97253022 + -V(xc)+E(xc) XCENC = 1528.73307773 + PAW double counting = 61203.68523262 -60595.43777392 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.03301951 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.64672217 eV + + energy without entropy = -1019.64672217 energy(sigma->0) = -1019.64672217 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 27) --------------------------------------- + + + POTLOK: cpu time 0.2879: real time 0.2971 + SETDIJ: cpu time 3.7204: real time 3.7218 + EDDAV: cpu time 25.5458: real time 25.5648 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0762: real time 0.0762 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.6325: real time 29.6622 + + eigenvalue-minimisations : 1672 + total energy-change (2. order) :-0.1656487E-04 (-0.8420592E-05) + number of electron 762.0000019 magnetization 0.0000001 + augmentation part -16.3089466 magnetization -0.0020769 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55038.69816703 + -Hartree energ DENC = -10786.98203753 + -exchange EXHF = 2069.97253605 + -V(xc)+E(xc) XCENC = 1528.73309224 + PAW double counting = 61203.68679549 -60595.43946422 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.03245174 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.64673874 eV + + energy without entropy = -1019.64673874 energy(sigma->0) = -1019.64673874 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 28) --------------------------------------- + + + POTLOK: cpu time 0.2795: real time 0.2962 + SETDIJ: cpu time 3.7146: real time 3.7166 + EDDAV: cpu time 25.5736: real time 25.5915 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.6475: real time 29.6841 + + eigenvalue-minimisations : 1640 + total energy-change (2. order) :-0.1583106E-04 (-0.8044439E-05) + number of electron 762.0000019 magnetization 0.0000001 + augmentation part -16.3089369 magnetization -0.0021133 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55038.69816703 + -Hartree energ DENC = -10786.98248260 + -exchange EXHF = 2069.97257020 + -V(xc)+E(xc) XCENC = 1528.73310413 + PAW double counting = 61203.68797829 -60595.44074656 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.03196900 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.64675457 eV + + energy without entropy = -1019.64675457 energy(sigma->0) = -1019.64675457 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 29) --------------------------------------- + + + POTLOK: cpu time 0.2935: real time 0.2936 + SETDIJ: cpu time 3.7286: real time 3.7307 + EDDAV: cpu time 25.4976: real time 25.5146 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0915: real time 0.0915 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.6135: real time 29.6327 + + eigenvalue-minimisations : 1600 + total energy-change (2. order) :-0.1512531E-04 (-0.7682856E-05) + number of electron 762.0000019 magnetization 0.0000001 + augmentation part -16.3089290 magnetization -0.0021432 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55038.69816703 + -Hartree energ DENC = -10786.98278804 + -exchange EXHF = 2069.97257610 + -V(xc)+E(xc) XCENC = 1528.73310881 + PAW double counting = 61203.68854933 -60595.44139480 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.03161206 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.64676969 eV + + energy without entropy = -1019.64676969 energy(sigma->0) = -1019.64676969 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 30) --------------------------------------- + + + POTLOK: cpu time 0.2949: real time 0.2961 + SETDIJ: cpu time 3.7146: real time 3.7159 + EDDAV: cpu time 25.6494: real time 25.6680 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0783: real time 0.0783 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.7394: real time 29.7604 + + eigenvalue-minimisations : 1672 + total energy-change (2. order) :-0.1448181E-04 (-0.7361611E-05) + number of electron 762.0000019 magnetization 0.0000001 + augmentation part -16.3089222 magnetization -0.0021704 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55038.69816703 + -Hartree energ DENC = -10786.98305848 + -exchange EXHF = 2069.97259868 + -V(xc)+E(xc) XCENC = 1528.73311655 + PAW double counting = 61203.68921652 -60595.44212626 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.03132215 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.64678417 eV + + energy without entropy = -1019.64678417 energy(sigma->0) = -1019.64678417 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 31) --------------------------------------- + + + POTLOK: cpu time 0.2785: real time 0.2937 + SETDIJ: cpu time 3.7214: real time 3.7232 + EDDAV: cpu time 25.5305: real time 25.5482 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0765: real time 0.0765 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.6090: real time 29.6437 + + eigenvalue-minimisations : 1632 + total energy-change (2. order) :-0.1386430E-04 (-0.7045129E-05) + number of electron 762.0000019 magnetization 0.0000001 + augmentation part -16.3089181 magnetization -0.0021954 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55038.69816703 + -Hartree energ DENC = -10786.98324041 + -exchange EXHF = 2069.97260219 + -V(xc)+E(xc) XCENC = 1528.73311682 + PAW double counting = 61203.68954590 -60595.44250193 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.03111158 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.64679804 eV + + energy without entropy = -1019.64679804 energy(sigma->0) = -1019.64679804 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 32) --------------------------------------- + + + POTLOK: cpu time 0.2955: real time 0.2956 + SETDIJ: cpu time 3.7193: real time 3.7214 + EDDAV: cpu time 25.4808: real time 25.4990 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.5751: real time 29.5954 + + eigenvalue-minimisations : 1592 + total energy-change (2. order) :-0.1327374E-04 (-0.6735707E-05) + number of electron 762.0000019 magnetization 0.0000001 + augmentation part -16.3089118 magnetization -0.0022177 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55038.69816703 + -Hartree energ DENC = -10786.98341779 + -exchange EXHF = 2069.97262855 + -V(xc)+E(xc) XCENC = 1528.73312361 + PAW double counting = 61203.68988802 -60595.44288265 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.03094201 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.64681131 eV + + energy without entropy = -1019.64681131 energy(sigma->0) = -1019.64681131 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 33) --------------------------------------- + + + POTLOK: cpu time 0.2790: real time 0.2954 + SETDIJ: cpu time 3.7198: real time 3.7213 + EDDAV: cpu time 25.4877: real time 25.5065 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0767: real time 0.0768 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.5654: real time 29.6021 + + eigenvalue-minimisations : 1584 + total energy-change (2. order) :-0.1270955E-04 (-0.6457127E-05) + number of electron 762.0000019 magnetization 0.0000001 + augmentation part -16.3089083 magnetization -0.0022361 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55038.69816703 + -Hartree energ DENC = -10786.98354578 + -exchange EXHF = 2069.97263371 + -V(xc)+E(xc) XCENC = 1528.73312372 + PAW double counting = 61203.68990279 -60595.44293110 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.03079833 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.64682402 eV + + energy without entropy = -1019.64682402 energy(sigma->0) = -1019.64682402 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 34) --------------------------------------- + + + POTLOK: cpu time 0.2788: real time 0.2948 + SETDIJ: cpu time 3.7260: real time 3.7280 + EDDAV: cpu time 25.5501: real time 25.5677 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0827: real time 0.0832 + MIXING: cpu time 0.0012: real time 0.0012 + -------------------------------------------- + LOOP: cpu time 29.6399: real time 29.6760 + + eigenvalue-minimisations : 1608 + total energy-change (2. order) :-0.1218713E-04 (-0.6191115E-05) + number of electron 762.0000019 magnetization 0.0000001 + augmentation part -16.3089049 magnetization -0.0022527 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55038.69816703 + -Hartree energ DENC = -10786.98365978 + -exchange EXHF = 2069.97264943 + -V(xc)+E(xc) XCENC = 1528.73312659 + PAW double counting = 61203.69023601 -60595.44329232 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.03068711 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.64683621 eV + + energy without entropy = -1019.64683621 energy(sigma->0) = -1019.64683621 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 35) --------------------------------------- + + + POTLOK: cpu time 0.2953: real time 0.2954 + SETDIJ: cpu time 3.7126: real time 3.7146 + EDDAV: cpu time 25.4342: real time 25.4509 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.5215: real time 29.5403 + + eigenvalue-minimisations : 1568 + total energy-change (2. order) :-0.1168521E-04 (-0.5935579E-05) + number of electron 762.0000019 magnetization 0.0000001 + augmentation part -16.3089022 magnetization -0.0022670 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55038.69816703 + -Hartree energ DENC = -10786.98373759 + -exchange EXHF = 2069.97265260 + -V(xc)+E(xc) XCENC = 1528.73312452 + PAW double counting = 61203.69028425 -60595.44336048 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.03060216 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.64684789 eV + + energy without entropy = -1019.64684789 energy(sigma->0) = -1019.64684789 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 36) --------------------------------------- + + + POTLOK: cpu time 0.2769: real time 0.2931 + SETDIJ: cpu time 3.7246: real time 3.7266 + EDDAV: cpu time 25.4675: real time 25.4863 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0787: real time 0.0787 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.5497: real time 29.5867 + + eigenvalue-minimisations : 1552 + total energy-change (2. order) :-0.1120841E-04 (-0.5691385E-05) + number of electron 762.0000019 magnetization 0.0000001 + augmentation part -16.3088987 magnetization -0.0022816 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55038.69816703 + -Hartree energ DENC = -10786.98381552 + -exchange EXHF = 2069.97267069 + -V(xc)+E(xc) XCENC = 1528.73312767 + PAW double counting = 61203.69054798 -60595.44364204 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.03053884 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.64685910 eV + + energy without entropy = -1019.64685910 energy(sigma->0) = -1019.64685910 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 37) --------------------------------------- + + + POTLOK: cpu time 0.2952: real time 0.2953 + SETDIJ: cpu time 3.7345: real time 3.7365 + EDDAV: cpu time 25.5172: real time 25.5344 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.6264: real time 29.6459 + + eigenvalue-minimisations : 1584 + total energy-change (2. order) :-0.1075052E-04 (-0.5463037E-05) + number of electron 762.0000019 magnetization 0.0000001 + augmentation part -16.3088965 magnetization -0.0022934 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55038.69816703 + -Hartree energ DENC = -10786.98388891 + -exchange EXHF = 2069.97267648 + -V(xc)+E(xc) XCENC = 1528.73312617 + PAW double counting = 61203.69048024 -60595.44358912 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.03046567 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.64686985 eV + + energy without entropy = -1019.64686985 energy(sigma->0) = -1019.64686985 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 38) --------------------------------------- + + + POTLOK: cpu time 0.2829: real time 0.2954 + SETDIJ: cpu time 3.7134: real time 3.7148 + EDDAV: cpu time 25.3731: real time 25.3893 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0774: real time 0.0775 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 29.4487: real time 29.4788 + + eigenvalue-minimisations : 1536 + total energy-change (2. order) :-0.1031905E-04 (-0.5240921E-05) + number of electron 762.0000019 magnetization 0.0000001 + augmentation part -16.3088941 magnetization -0.0023046 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55038.69816703 + -Hartree energ DENC = -10786.98394383 + -exchange EXHF = 2069.97268932 + -V(xc)+E(xc) XCENC = 1528.73312889 + PAW double counting = 61203.69061632 -60595.44374028 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.03042155 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.64688017 eV + + energy without entropy = -1019.64688017 energy(sigma->0) = -1019.64688017 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 39) --------------------------------------- + + + POTLOK: cpu time 0.2791: real time 0.2953 + SETDIJ: cpu time 3.7289: real time 3.7306 + EDDAV: cpu time 25.3121: real time 25.3289 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0763: real time 0.0763 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.3988: real time 29.4334 + + eigenvalue-minimisations : 1512 + total energy-change (2. order) :-0.9902757E-05 (-0.5032009E-05) + number of electron 762.0000019 magnetization 0.0000001 + augmentation part -16.3088921 magnetization -0.0023142 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55038.69816703 + 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-0.445492 -0.202805 + 3.98612 9.39116 6.71359 0.362802 -0.004920 -0.020296 + 1.28517 4.11707 9.40486 0.170383 -0.040409 0.015437 + 4.04424 6.74186 9.54578 -0.026209 0.122209 -0.304614 + 6.78821 9.46659 9.36022 -0.345678 -0.295754 0.117866 + 1.42964 9.46273 9.39117 -0.288675 -0.161140 0.183249 + ----------------------------------------------------------------------------------- + total drift: 0.074526 0.004154 0.047825 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -1019.64689959 eV + + energy without entropy= -1019.64689959 energy(sigma->0) = -1019.64689959 + + d Force = 0.9990460E-01[ 0.686E-04, 0.200E+00] d Energy = 0.1008204E+00-0.916E-03 + d Force = 0.1360598E+02[ 0.114E+02, 0.158E+02] d Ewald = 0.1360707E+02-0.109E-02 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9646: real time 3.9664 + + +-------------------------------------------------------------------------------------------------------- + + + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0344: real time 0.0858 + FEWALD: cpu time 0.0069: real time 0.0070 + + real space projection operators: + total allocation : 64577.00 KBytes + max/ min on nodes : 4807.88 3676.50 + + ORTHCH: cpu time 0.2125: real time 0.2126 + LOOP+: cpu time 1286.4458: real time 1287.7956 + + +--------------------------------------- Ionic step 17 ------------------------------------------- + + + + +--------------------------------------- Iteration 17( 1) --------------------------------------- + + + POTLOK: cpu time 0.2698: real time 0.2699 + SETDIJ: cpu time 3.6934: real time 3.6953 + EDDAV: cpu time 26.0569: real time 26.0748 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0913: real time 0.0913 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.1137: real time 30.1336 + + eigenvalue-minimisations : 2032 + total energy-change (2. order) : 0.4599159E+01 (-0.3004676E+02) + number of electron 762.0000013 magnetization -0.0000001 + augmentation part -16.4096285 magnetization -0.0030452 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55064.52504208 + -Hartree energ DENC = -10762.45354243 + -exchange EXHF = 2069.10725001 + -V(xc)+E(xc) XCENC = 1528.52477203 + PAW double counting = 61203.69059143 -60595.44374854 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4688.06096950 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1015.04773109 eV + + energy without entropy = -1015.04773109 energy(sigma->0) = -1015.04773109 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 2) --------------------------------------- + + + POTLOK: cpu time 0.2817: real time 0.2958 + SETDIJ: cpu time 3.7171: real time 3.7183 + EDDAV: cpu time 27.4348: real time 27.4543 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0764: real time 0.0765 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.5121: real time 31.5468 + + eigenvalue-minimisations : 3120 + total energy-change (2. order) :-0.4908616E+01 (-0.2321210E+01) + number of electron 762.0000010 magnetization 0.0000000 + augmentation part -16.3670532 magnetization 0.0033830 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55064.52504208 + -Hartree energ DENC = -10754.12748960 + -exchange EXHF = 2068.56142446 + -V(xc)+E(xc) XCENC = 1528.13340058 + PAW double counting = 61238.90729280 -60630.51067653 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.50821474 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.95634711 eV + + energy without entropy = -1019.95634711 energy(sigma->0) = -1019.95634711 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 3) --------------------------------------- + + + POTLOK: cpu time 0.2788: real time 0.2959 + SETDIJ: cpu time 3.7225: real time 3.7245 + EDDAV: cpu time 27.7511: real time 27.7712 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0763: real time 0.0763 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.8309: real time 31.8701 + + eigenvalue-minimisations : 3304 + total energy-change (2. order) :-0.3555709E+00 (-0.2131711E+00) + number of electron 762.0000008 magnetization -0.0000000 + augmentation part -16.2761492 magnetization 0.0097398 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55064.52504208 + -Hartree energ DENC = -10759.19424290 + -exchange EXHF = 2070.68338375 + -V(xc)+E(xc) XCENC = 1528.49286717 + PAW double counting = 61217.67026564 -60609.16201937 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4698.39008819 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.31191797 eV + + energy without entropy = -1020.31191797 energy(sigma->0) = -1020.31191797 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 4) --------------------------------------- + + + POTLOK: cpu time 0.2785: real time 0.2954 + SETDIJ: cpu time 3.7205: real time 3.7225 + EDDAV: cpu time 28.0592: real time 28.0793 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0770: real time 0.0770 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.1374: real time 32.1763 + + eigenvalue-minimisations : 3544 + total energy-change (2. order) : 0.2174476E-01 (-0.4784921E-01) + number of electron 762.0000007 magnetization 0.0000000 + augmentation part -16.2734852 magnetization 0.0087119 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55064.52504208 + -Hartree energ DENC = -10761.07168964 + -exchange EXHF = 2069.96229091 + -V(xc)+E(xc) XCENC = 1528.55935328 + PAW double counting = 61191.06157852 -60582.69198458 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.69763762 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.29017321 eV + + energy without entropy = -1020.29017321 energy(sigma->0) = -1020.29017321 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 5) --------------------------------------- + + + POTLOK: cpu time 0.2808: real time 0.2960 + SETDIJ: cpu time 3.7225: real time 3.7244 + EDDAV: cpu time 27.7849: real time 27.8042 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0773: real time 0.0773 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.8676: real time 31.9040 + + eigenvalue-minimisations : 3328 + total energy-change (2. order) :-0.6119933E-02 (-0.1949175E-01) + number of electron 762.0000006 magnetization -0.0000000 + augmentation part -16.3006488 magnetization 0.0060641 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55064.52504208 + -Hartree energ DENC = -10761.08597736 + -exchange EXHF = 2069.68619496 + -V(xc)+E(xc) XCENC = 1528.53429001 + PAW double counting = 61175.03120634 -60566.78798732 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.26193569 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.29629314 eV + + energy without entropy = -1020.29629314 energy(sigma->0) = -1020.29629314 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 6) --------------------------------------- + + + POTLOK: cpu time 0.2944: real time 0.2945 + SETDIJ: cpu time 3.7234: real time 3.7252 + EDDAV: cpu time 28.2567: real time 28.2762 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.3543: real time 32.3757 + + eigenvalue-minimisations : 3656 + total energy-change (2. order) :-0.1591242E-02 (-0.6800380E-02) + number of electron 762.0000005 magnetization -0.0000000 + augmentation part -16.2962225 magnetization 0.0035783 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55064.52504208 + -Hartree energ DENC = -10761.70875021 + -exchange EXHF = 2069.93576602 + -V(xc)+E(xc) XCENC = 1528.57931135 + PAW double counting = 61162.94445157 -60554.70445901 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.93212003 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.29788439 eV + + energy without entropy = -1020.29788439 energy(sigma->0) = -1020.29788439 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 7) --------------------------------------- + + + POTLOK: cpu time 0.2788: real time 0.2942 + SETDIJ: cpu time 3.7165: real time 3.7184 + EDDAV: cpu time 28.1336: real time 28.1546 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0765: real time 0.0765 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.2075: real time 32.2458 + + eigenvalue-minimisations : 3584 + total energy-change (2. order) :-0.1863544E-02 (-0.2918242E-02) + number of electron 762.0000005 magnetization -0.0000000 + augmentation part -16.2976335 magnetization 0.0029257 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55064.52504208 + -Hartree energ DENC = -10761.56934071 + -exchange EXHF = 2069.79774088 + -V(xc)+E(xc) XCENC = 1528.57143768 + PAW double counting = 61156.31625974 -60548.10018507 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.90357637 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.29974793 eV + + energy without entropy = -1020.29974793 energy(sigma->0) = -1020.29974793 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 8) --------------------------------------- + + + POTLOK: cpu time 0.2780: real time 0.2964 + SETDIJ: cpu time 3.7182: real time 3.7196 + EDDAV: cpu time 28.2204: real time 28.2412 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0773: real time 0.0773 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.2962: real time 32.3368 + + eigenvalue-minimisations : 3632 + total energy-change (2. order) :-0.6754803E-03 (-0.1035889E-02) + number of electron 762.0000005 magnetization -0.0000000 + augmentation part -16.2943650 magnetization 0.0031538 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55064.52504208 + -Hartree energ DENC = -10761.72427379 + -exchange EXHF = 2069.86562886 + -V(xc)+E(xc) XCENC = 1528.58251435 + PAW double counting = 61151.80898054 -60543.60747199 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.81371730 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.30042341 eV + + energy without entropy = -1020.30042341 energy(sigma->0) = -1020.30042341 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 9) --------------------------------------- + + + POTLOK: cpu time 0.2776: real time 0.2951 + SETDIJ: cpu time 3.7177: real time 3.7195 + EDDAV: cpu time 28.1363: real time 28.1550 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0768: real time 0.0768 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.2106: real time 32.2486 + + eigenvalue-minimisations : 3608 + total energy-change (2. order) :-0.3620810E-03 (-0.4894044E-03) + number of electron 762.0000005 magnetization -0.0000000 + augmentation part -16.2964103 magnetization 0.0034402 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55064.52504208 + -Hartree energ DENC = -10761.70822804 + -exchange EXHF = 2069.82487568 + -V(xc)+E(xc) XCENC = 1528.57879108 + PAW double counting = 61149.14922415 -60540.96509114 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.76827314 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.30078549 eV + + energy without entropy = -1020.30078549 energy(sigma->0) = -1020.30078549 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 10) --------------------------------------- + + + POTLOK: cpu time 0.2775: real time 0.2943 + SETDIJ: cpu time 3.7216: real time 3.7234 + EDDAV: cpu time 28.2233: real time 28.2431 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.3018: real time 32.3402 + + eigenvalue-minimisations : 3696 + total energy-change (2. order) :-0.1617478E-03 (-0.2083333E-03) + number of electron 762.0000005 magnetization -0.0000000 + augmentation part -16.2953575 magnetization 0.0035087 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55064.52504208 + -Hartree energ DENC = -10761.81342957 + -exchange EXHF = 2069.86229702 + -V(xc)+E(xc) XCENC = 1528.58469461 + PAW double counting = 61147.60829818 -60539.43055183 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.70017157 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.30094724 eV + + energy without entropy = -1020.30094724 energy(sigma->0) = -1020.30094724 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 11) --------------------------------------- + + + POTLOK: cpu time 0.2930: real time 0.2936 + SETDIJ: cpu time 3.7193: real time 3.7208 + EDDAV: cpu time 28.1845: real time 28.2048 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0784: real time 0.0784 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.2772: real time 32.2996 + + eigenvalue-minimisations : 3664 + total energy-change (2. order) :-0.8769505E-04 (-0.1026361E-03) + number of electron 762.0000005 magnetization -0.0000000 + augmentation part -16.2963054 magnetization 0.0033823 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55064.52504208 + -Hartree energ DENC = -10761.80720332 + -exchange EXHF = 2069.83412007 + -V(xc)+E(xc) XCENC = 1528.58186123 + PAW double counting = 61146.55850103 -60538.38675069 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.66947917 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.30103493 eV + + energy without entropy = -1020.30103493 energy(sigma->0) = -1020.30103493 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 12) --------------------------------------- + + + POTLOK: cpu time 0.2793: real time 0.2952 + SETDIJ: cpu time 3.7253: real time 3.7272 + EDDAV: cpu time 28.2040: real time 28.2234 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 32.2881: real time 32.3254 + + eigenvalue-minimisations : 3672 + total energy-change (2. order) :-0.4712667E-04 (-0.5133564E-04) + number of electron 762.0000005 magnetization -0.0000000 + augmentation part -16.2955854 magnetization 0.0032356 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55064.52504208 + -Hartree energ DENC = -10761.85328616 + -exchange EXHF = 2069.85333413 + -V(xc)+E(xc) XCENC = 1528.58458602 + PAW double counting = 61146.12055817 -60537.95059907 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.64359108 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.30108206 eV + + energy without entropy = -1020.30108206 energy(sigma->0) = -1020.30108206 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 13) --------------------------------------- + + + POTLOK: cpu time 0.2942: real time 0.2943 + SETDIJ: cpu time 3.7159: real time 3.7177 + EDDAV: cpu time 27.8952: real time 27.9128 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.9849: real time 32.0044 + + eigenvalue-minimisations : 3472 + total energy-change (2. order) :-0.3293986E-04 (-0.3022645E-04) + number of electron 762.0000005 magnetization -0.0000000 + augmentation part -16.2956722 magnetization 0.0031245 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55064.52504208 + -Hartree energ DENC = -10761.85855185 + -exchange EXHF = 2069.84201473 + -V(xc)+E(xc) XCENC = 1528.58364462 + PAW double counting = 61145.73209435 -60537.56481297 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.62341981 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.30111500 eV + + energy without entropy = -1020.30111500 energy(sigma->0) = -1020.30111500 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 14) --------------------------------------- + + + POTLOK: cpu time 0.2858: real time 0.3002 + SETDIJ: cpu time 3.7220: real time 3.7239 + EDDAV: cpu time 27.7037: real time 27.7237 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.7913: real time 31.8277 + + eigenvalue-minimisations : 3264 + total energy-change (2. order) :-0.2319491E-04 (-0.1928544E-04) + number of electron 762.0000005 magnetization -0.0000000 + augmentation part -16.2954103 magnetization 0.0030603 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55064.52504208 + -Hartree energ DENC = -10761.87703934 + -exchange EXHF = 2069.84835717 + -V(xc)+E(xc) XCENC = 1528.58443361 + PAW double counting = 61145.61189300 -60537.44657913 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.61011943 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.30113820 eV + + energy without entropy = -1020.30113820 energy(sigma->0) = -1020.30113820 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 15) --------------------------------------- + + + POTLOK: cpu time 0.2806: real time 0.2932 + SETDIJ: cpu time 3.7199: real time 3.7219 + EDDAV: cpu time 27.5593: real time 27.5785 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0759: real time 0.0765 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.6378: real time 31.6722 + + eigenvalue-minimisations : 3176 + total energy-change (2. order) :-0.1962735E-04 (-0.1388985E-04) + number of electron 762.0000005 magnetization -0.0000000 + augmentation part -16.2952689 magnetization 0.0030184 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55064.52504208 + -Hartree energ DENC = -10761.89312532 + -exchange EXHF = 2069.84745565 + -V(xc)+E(xc) XCENC = 1528.58464587 + PAW double counting = 61145.48736169 -60537.32342919 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.59198245 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.30115782 eV + + energy without entropy = -1020.30115782 energy(sigma->0) = -1020.30115782 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 16) --------------------------------------- + + + POTLOK: cpu time 0.2815: real time 0.2950 + SETDIJ: cpu time 3.7189: real time 3.7208 + EDDAV: cpu time 27.0687: real time 27.0872 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0762: real time 0.0763 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.1474: real time 31.1811 + + eigenvalue-minimisations : 2808 + total energy-change (2. order) :-0.1675654E-04 (-0.1073619E-04) + number of electron 762.0000005 magnetization -0.0000000 + augmentation part -16.2951513 magnetization 0.0029839 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55064.52504208 + -Hartree energ DENC = -10761.89974007 + -exchange EXHF = 2069.84700106 + -V(xc)+E(xc) XCENC = 1528.58466960 + PAW double counting = 61145.46622297 -60537.30373970 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.58350436 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.30117458 eV + + energy without entropy = -1020.30117458 energy(sigma->0) = -1020.30117458 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 17) --------------------------------------- + + + POTLOK: cpu time 0.2797: real time 0.2948 + SETDIJ: cpu time 3.7169: real time 3.7189 + EDDAV: cpu time 26.3815: real time 26.3998 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0761: real time 0.0761 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.4563: real time 30.4917 + + eigenvalue-minimisations : 2240 + total energy-change (2. order) :-0.1526819E-04 (-0.8920280E-05) + number of electron 762.0000005 magnetization -0.0000000 + augmentation part -16.2950156 magnetization 0.0029366 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55064.52504208 + -Hartree energ DENC = -10761.90891200 + -exchange EXHF = 2069.84753733 + -V(xc)+E(xc) XCENC = 1528.58484431 + PAW double counting = 61145.43330264 -60537.27176633 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.57411172 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.30118985 eV + + energy without entropy = -1020.30118985 energy(sigma->0) = -1020.30118985 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 18) --------------------------------------- + + + POTLOK: cpu time 0.2961: real time 0.2962 + SETDIJ: cpu time 3.7158: real time 3.7176 + EDDAV: cpu time 25.8236: real time 25.8412 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 29.9152: real time 29.9347 + + eigenvalue-minimisations : 1864 + total energy-change (2. order) :-0.1414145E-04 (-0.7874989E-05) + number of electron 762.0000005 magnetization -0.0000000 + augmentation part -16.2948303 magnetization 0.0028957 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55064.52504208 + -Hartree energ DENC = -10761.91503620 + -exchange EXHF = 2069.84775256 + -V(xc)+E(xc) XCENC = 1528.58501404 + PAW double counting = 61145.43659037 -60537.27594800 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.56749268 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.30120399 eV + + energy without entropy = -1020.30120399 energy(sigma->0) = -1020.30120399 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 19) --------------------------------------- + + + POTLOK: cpu time 0.2785: real time 0.2943 + SETDIJ: cpu time 3.7182: real time 3.7200 + EDDAV: cpu time 25.6141: real time 25.6334 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0767: real time 0.0767 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.6897: real time 29.7267 + + eigenvalue-minimisations : 1720 + total energy-change (2. order) :-0.1338836E-04 (-0.7216083E-05) + number of electron 762.0000005 magnetization -0.0000000 + augmentation part -16.2947396 magnetization 0.0028569 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55064.52504208 + -Hartree energ DENC = -10761.91987209 + -exchange EXHF = 2069.84760490 + -V(xc)+E(xc) XCENC = 1528.58513196 + PAW double counting = 61145.44133284 -60537.28163559 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.56169532 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.30121738 eV + + energy without entropy = -1020.30121738 energy(sigma->0) = -1020.30121738 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 20) --------------------------------------- + + + POTLOK: cpu time 0.2812: real time 0.2951 + SETDIJ: cpu time 3.7304: real time 3.7322 + EDDAV: cpu time 25.6567: real time 25.6745 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.7469: real time 29.7804 + + eigenvalue-minimisations : 1704 + total energy-change (2. order) :-0.1273676E-04 (-0.6740628E-05) + number of electron 762.0000005 magnetization -0.0000000 + augmentation part -16.2946343 magnetization 0.0028267 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55064.52504208 + -Hartree energ DENC = -10761.92364626 + -exchange EXHF = 2069.84773659 + -V(xc)+E(xc) XCENC = 1528.58524107 + PAW double counting = 61145.45015270 -60537.29119413 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.55743601 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.30123011 eV + + energy without entropy = -1020.30123011 energy(sigma->0) = -1020.30123011 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 21) --------------------------------------- + + + POTLOK: cpu time 0.2785: real time 0.2964 + SETDIJ: cpu time 3.7230: real time 3.7247 + EDDAV: cpu time 25.6094: real time 25.6260 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 29.6901: real time 29.7263 + + eigenvalue-minimisations : 1664 + total energy-change (2. order) :-0.1215424E-04 (-0.6346569E-05) + number of electron 762.0000005 magnetization -0.0000000 + augmentation part -16.2945840 magnetization 0.0028039 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55064.52504208 + -Hartree energ DENC = -10761.92661577 + -exchange EXHF = 2069.84767128 + -V(xc)+E(xc) XCENC = 1528.58531764 + PAW double counting = 61145.45659156 -60537.29829777 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.55382512 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.30124227 eV + + energy without entropy = -1020.30124227 energy(sigma->0) = -1020.30124227 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 22) --------------------------------------- + + + POTLOK: cpu time 0.2800: real time 0.2956 + SETDIJ: cpu time 3.7192: real time 3.7204 + EDDAV: cpu time 25.5708: real time 25.5887 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0769: real time 0.0769 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.6492: real time 29.6838 + + eigenvalue-minimisations : 1664 + total energy-change (2. order) :-0.1160668E-04 (-0.5999211E-05) + number of electron 762.0000005 magnetization -0.0000000 + augmentation part -16.2945234 magnetization 0.0027815 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55064.52504208 + -Hartree energ DENC = -10761.92873151 + -exchange EXHF = 2069.84771972 + -V(xc)+E(xc) XCENC = 1528.58538724 + PAW double counting = 61145.46314807 -60537.30533819 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.55135512 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.30125387 eV + + energy without entropy = -1020.30125387 energy(sigma->0) = -1020.30125387 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 23) --------------------------------------- + + + POTLOK: cpu time 0.2957: real time 0.2958 + SETDIJ: cpu time 3.7209: real time 3.7226 + EDDAV: cpu time 25.5217: real time 25.5388 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0764: real time 0.0764 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.6167: real time 29.6356 + + eigenvalue-minimisations : 1624 + total energy-change (2. order) :-0.1108579E-04 (-0.5698370E-05) + number of electron 762.0000005 magnetization -0.0000000 + augmentation part -16.2944997 magnetization 0.0027700 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55064.52504208 + -Hartree energ DENC = -10761.93037551 + -exchange EXHF = 2069.84769861 + -V(xc)+E(xc) XCENC = 1528.58543983 + PAW double counting = 61145.46745389 -60537.31006594 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.54933176 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.30126496 eV + + energy without entropy = -1020.30126496 energy(sigma->0) = -1020.30126496 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 24) --------------------------------------- + + + POTLOK: cpu time 0.2797: real time 0.2936 + SETDIJ: cpu time 3.7151: real time 3.7169 + EDDAV: cpu time 25.4605: real time 25.4790 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 29.5348: real time 29.5690 + + eigenvalue-minimisations : 1600 + total energy-change (2. order) :-0.1059654E-04 (-0.5425314E-05) + number of electron 762.0000005 magnetization -0.0000000 + augmentation part -16.2944593 magnetization 0.0027479 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55064.52504208 + -Hartree energ DENC = -10761.93165021 + -exchange EXHF = 2069.84777089 + -V(xc)+E(xc) XCENC = 1528.58548996 + PAW double counting = 61145.47079078 -60537.31370762 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.54788528 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.30127556 eV + + energy without entropy = -1020.30127556 energy(sigma->0) = -1020.30127556 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 25) --------------------------------------- + + + POTLOK: cpu time 0.2942: real time 0.2948 + SETDIJ: cpu time 3.7269: real time 3.7283 + EDDAV: cpu time 25.4277: real time 25.4445 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.5284: real time 29.5472 + + eigenvalue-minimisations : 1592 + total energy-change (2. order) :-0.1013364E-04 (-0.5176267E-05) + number of electron 762.0000005 magnetization -0.0000000 + augmentation part -16.2944460 magnetization 0.0027364 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55064.52504208 + -Hartree energ DENC = -10761.93261471 + -exchange EXHF = 2069.84775587 + -V(xc)+E(xc) XCENC = 1528.58551955 + PAW double counting = 61145.47242061 -60537.31561228 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.54667065 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.30128569 eV + + energy without entropy = -1020.30128569 energy(sigma->0) = -1020.30128569 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 26) --------------------------------------- + + + POTLOK: cpu time 0.2795: real time 0.2959 + SETDIJ: cpu time 3.7240: real time 3.7261 + EDDAV: cpu time 25.5511: real time 25.5684 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0762: real time 0.0762 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.6328: real time 29.6687 + + eigenvalue-minimisations : 1608 + total energy-change (2. order) :-0.9702900E-05 (-0.4950940E-05) + number of electron 762.0000005 magnetization -0.0000000 + augmentation part -16.2944199 magnetization 0.0027201 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55064.52504208 + -Hartree energ DENC = -10761.93333459 + -exchange EXHF = 2069.84779647 + -V(xc)+E(xc) XCENC = 1528.58554566 + PAW double counting = 61145.47409018 -60537.31747411 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.54583493 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.30129539 eV + + energy without entropy = -1020.30129539 energy(sigma->0) = -1020.30129539 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 27) --------------------------------------- + + + POTLOK: cpu time 0.2789: real time 0.2955 + SETDIJ: cpu time 3.7250: real time 3.7264 + EDDAV: cpu time 25.4582: real time 25.4765 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0841: real time 0.0841 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 29.5485: real time 29.5848 + + eigenvalue-minimisations : 1552 + total energy-change (2. order) :-0.9286918E-05 (-0.4730587E-05) + number of electron 762.0000005 magnetization -0.0000000 + augmentation part -16.2944142 magnetization 0.0027122 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55064.52504208 + -Hartree energ DENC = -10761.93385907 + -exchange EXHF = 2069.84777220 + -V(xc)+E(xc) XCENC = 1528.58555786 + PAW double counting = 61145.47485315 -60537.31840765 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.54513709 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.30130468 eV + + energy without entropy = -1020.30130468 energy(sigma->0) = -1020.30130468 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 28) --------------------------------------- + + + POTLOK: cpu time 0.3260: real time 0.3436 + SETDIJ: cpu time 3.7121: real time 3.7142 + EDDAV: cpu time 25.3330: real time 25.3501 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.1055: real time 0.1060 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.4788: real time 29.5159 + + eigenvalue-minimisations : 1528 + total energy-change (2. order) :-0.8885665E-05 (-0.4518739E-05) + number of electron 762.0000005 magnetization -0.0000000 + augmentation part -16.2943974 magnetization 0.0026995 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55064.52504208 + -Hartree energ DENC = -10761.93427490 + -exchange EXHF = 2069.84780465 + -V(xc)+E(xc) XCENC = 1528.58557442 + PAW double counting = 61145.47562697 -60537.31929548 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.54466515 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.30131357 eV + + energy without entropy = -1020.30131357 energy(sigma->0) = -1020.30131357 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 29) --------------------------------------- + + + POTLOK: cpu time 0.2940: real time 0.2941 + SETDIJ: cpu time 3.7197: real time 3.7217 + EDDAV: cpu time 25.4711: real time 25.4884 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0776: real time 0.0777 + MIXING: cpu time 0.0009: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.5645: real time 29.5839 + + eigenvalue-minimisations : 1568 + total energy-change (2. order) :-0.8521032E-05 (-0.4340709E-05) + number of electron 762.0000005 magnetization -0.0000000 + augmentation part -16.2943958 magnetization 0.0026906 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55064.52504208 + -Hartree energ DENC = -10761.93457992 + -exchange EXHF = 2069.84779881 + -V(xc)+E(xc) XCENC = 1528.58558349 + PAW double counting = 61145.47601597 -60537.31978759 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.54426878 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.30132209 eV + + energy without entropy = -1020.30132209 energy(sigma->0) = -1020.30132209 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 30) --------------------------------------- + + + POTLOK: cpu time 0.2954: real time 0.2955 + SETDIJ: cpu time 3.7218: real time 3.7237 + EDDAV: cpu time 25.3824: real time 25.4000 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.4790: real time 29.4986 + + eigenvalue-minimisations : 1528 + total energy-change (2. order) :-0.8172377E-05 (-0.4158721E-05) + number of electron 762.0000005 magnetization -0.0000000 + augmentation part -16.2943843 magnetization 0.0026812 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55064.52504208 + -Hartree energ DENC = -10761.93480083 + -exchange EXHF = 2069.84781675 + -V(xc)+E(xc) XCENC = 1528.58559232 + PAW double counting = 61145.47608520 -60537.31992505 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.54401458 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.30133026 eV + + energy without entropy = -1020.30133026 energy(sigma->0) = -1020.30133026 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 31) --------------------------------------- + + + POTLOK: cpu time 0.2787: real time 0.2945 + SETDIJ: cpu time 3.7178: real time 3.7197 + EDDAV: cpu time 25.2116: real time 25.2276 + DOS: cpu time 0.0013: real time 0.0012 + CHARGE: cpu time 0.0773: real time 0.0773 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.2874: real time 29.3212 + + eigenvalue-minimisations : 1448 + total energy-change (2. order) :-0.7823885E-05 (-0.3971590E-05) + number of electron 762.0000005 magnetization -0.0000000 + augmentation part -16.2943839 magnetization 0.0026736 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55064.52504208 + -Hartree energ DENC = -10761.93496528 + -exchange EXHF = 2069.84782130 + -V(xc)+E(xc) XCENC = 1528.58559803 + PAW double counting = 61145.47624586 -60537.32015070 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.54380322 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.30133808 eV + + energy without entropy = -1020.30133808 energy(sigma->0) = -1020.30133808 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 32) --------------------------------------- + + + POTLOK: cpu time 0.2943: real time 0.2944 + SETDIJ: cpu time 3.7192: real time 3.7211 + EDDAV: cpu time 25.3112: real time 25.3289 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0767: real time 0.0767 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.4035: real time 29.4232 + + eigenvalue-minimisations : 1496 + total energy-change (2. order) :-0.7508090E-05 (-0.3819142E-05) + number of electron 762.0000005 magnetization -0.0000000 + augmentation part -16.2943763 magnetization 0.0026670 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55064.52504208 + -Hartree energ DENC = -10761.93510891 + -exchange EXHF = 2069.84783550 + -V(xc)+E(xc) XCENC = 1528.58560229 + PAW double counting = 61145.47617022 -60537.32011813 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.54364249 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.30134559 eV + + energy without entropy = -1020.30134559 energy(sigma->0) = -1020.30134559 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 33) --------------------------------------- + + + POTLOK: cpu time 0.2806: real time 0.2960 + SETDIJ: cpu time 3.7302: real time 3.7317 + EDDAV: cpu time 25.2991: real time 25.3160 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0767: real time 0.0767 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 29.3886: real time 29.4224 + + eigenvalue-minimisations : 1472 + total energy-change (2. order) :-0.7201879E-05 (-0.3661470E-05) + number of electron 762.0000005 magnetization -0.0000000 + augmentation part -16.2943771 magnetization 0.0026621 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55064.52504208 + -Hartree energ DENC = -10761.93518839 + -exchange EXHF = 2069.84783609 + -V(xc)+E(xc) XCENC = 1528.58560502 + PAW double counting = 61145.47630520 -60537.32029343 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.54353320 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.30135279 eV + + energy without entropy = -1020.30135279 energy(sigma->0) = -1020.30135279 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 34) --------------------------------------- + + + POTLOK: cpu time 0.2793: real time 0.2951 + SETDIJ: cpu time 3.7230: real time 3.7248 + EDDAV: cpu time 25.2846: real time 25.3025 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0770: real time 0.0770 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.3661: real time 29.4017 + + eigenvalue-minimisations : 1464 + total energy-change (2. order) :-0.6906712E-05 (-0.3507963E-05) + number of electron 762.0000005 magnetization -0.0000000 + augmentation part -16.2943729 magnetization 0.0026577 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55064.52504208 + -Hartree energ DENC = -10761.93525521 + -exchange EXHF = 2069.84784106 + -V(xc)+E(xc) XCENC = 1528.58560590 + PAW double counting = 61145.47612902 -60537.32014219 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.54345420 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.30135970 eV + + energy without entropy = -1020.30135970 energy(sigma->0) = -1020.30135970 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 35) --------------------------------------- + + + POTLOK: cpu time 0.2950: real time 0.2958 + SETDIJ: cpu time 3.7186: real time 3.7200 + EDDAV: cpu time 25.2351: real time 25.2520 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0773: real time 0.0777 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 29.3280: real time 29.3474 + + eigenvalue-minimisations : 1448 + total energy-change (2. order) :-0.6627592E-05 (-0.3369407E-05) + number of electron 762.0000005 magnetization -0.0000000 + augmentation part -16.2943744 magnetization 0.0026533 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55064.52504208 + -Hartree energ DENC = -10761.93529029 + -exchange EXHF = 2069.84784686 + -V(xc)+E(xc) XCENC = 1528.58560779 + PAW double counting = 61145.47628566 -60537.32032085 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.54341143 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.30136633 eV + + energy without entropy = -1020.30136633 energy(sigma->0) = -1020.30136633 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 36) --------------------------------------- + + + POTLOK: cpu time 0.3236: real time 0.3407 + SETDIJ: cpu time 3.7157: real time 3.7175 + EDDAV: cpu time 25.2939: real time 25.3103 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0763: real time 0.0763 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.4117: real time 29.4469 + + eigenvalue-minimisations : 1464 + total energy-change (2. order) :-0.6370398E-05 (-0.3239736E-05) + number of electron 762.0000005 magnetization -0.0000000 + augmentation part -16.2943715 magnetization 0.0026500 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55064.52504208 + -Hartree energ DENC = -10761.93531914 + -exchange EXHF = 2069.84785185 + -V(xc)+E(xc) XCENC = 1528.58560728 + PAW double counting = 61145.47604880 -60537.32009596 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.54338145 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.30137270 eV + + energy without entropy = -1020.30137270 energy(sigma->0) = -1020.30137270 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 37) --------------------------------------- + + + POTLOK: cpu time 0.2966: real time 0.2969 + SETDIJ: cpu time 3.7132: real time 3.7150 + EDDAV: cpu time 25.2382: real time 25.2558 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0761: real time 0.0761 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.3262: real time 29.3459 + + eigenvalue-minimisations : 1448 + total energy-change (2. order) :-0.6110254E-05 (-0.3105638E-05) + number of electron 762.0000005 magnetization -0.0000000 + augmentation part -16.2943728 magnetization 0.0026470 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55064.52504208 + -Hartree energ DENC = -10761.93532307 + -exchange EXHF = 2069.84785698 + -V(xc)+E(xc) XCENC = 1528.58560784 + PAW double counting = 61145.47613197 -60537.32019111 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.54337734 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.30137881 eV + + energy without entropy = -1020.30137881 energy(sigma->0) = -1020.30137881 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 38) --------------------------------------- + + + POTLOK: cpu time 0.2785: real time 0.2960 + SETDIJ: cpu time 3.7329: real time 3.7344 + EDDAV: cpu time 25.2664: real time 25.2842 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.3569: real time 29.3937 + + eigenvalue-minimisations : 1432 + total energy-change (2. order) :-0.5862434E-05 (-0.2976419E-05) + number of electron 762.0000005 magnetization -0.0000000 + augmentation part -16.2943708 magnetization 0.0026454 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55064.52504208 + -Hartree energ DENC = -10761.93533934 + -exchange EXHF = 2069.84786388 + -V(xc)+E(xc) XCENC = 1528.58560725 + PAW double counting = 61145.47581577 -60537.31988135 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.54336680 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.30138467 eV + + energy without entropy = -1020.30138467 energy(sigma->0) = -1020.30138467 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 39) --------------------------------------- + + + POTLOK: cpu time 0.2815: real time 0.2945 + SETDIJ: cpu time 3.7110: real time 3.7129 + EDDAV: cpu time 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If you find | +| spurious results, we suggest increasing NELM, if you were close to | +| convergence or switching to a different ALGO or adjusting the | +| density mixing parameters otherwise. | +| | + ----------------------------------------------------------------------------- + + + optimized coefficients for linear combined projectors, energy window -32.51 10.97 + species Ce NT= 1 L= 0 0.989 -0.097 + species Ce NT= 1 L= 1 0.969 -0.001 + species Ce NT= 1 L= 2 0.726 -0.776 + species Ce NT= 1 L= 3 0.987 0.989 + species O NT= 2 L= 0 0.901 -0.969 + species O NT= 2 L= 1 0.851 -0.934 + + + + total charge + +# of ion s p d f tot +-------------------------------------------------- + 1 2.031 5.846 0.940 0.782 9.598 + 2 2.033 5.846 0.966 0.791 9.636 + 3 2.033 5.846 0.955 0.790 9.623 + 4 2.032 5.845 0.952 0.787 9.616 + 5 2.030 5.844 0.931 0.775 9.580 + 6 2.031 5.845 0.945 0.782 9.603 + 7 2.033 5.847 0.952 0.786 9.617 + 8 2.031 5.844 0.947 0.784 9.607 + 9 2.071 5.808 0.774 1.160 9.813 + 10 2.032 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0.2136 + LOOP+: cpu time 1287.9600: real time 1289.3145 + + +--------------------------------------- Ionic step 18 ------------------------------------------- + + + + +--------------------------------------- Iteration 18( 1) --------------------------------------- + + + POTLOK: cpu time 0.2669: real time 0.2669 + SETDIJ: cpu time 3.7072: real time 3.7092 + EDDAV: cpu time 25.9007: real time 25.9176 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.9534: real time 29.9723 + + eigenvalue-minimisations : 1904 + total energy-change (2. order) : 0.2474706E+00 (-0.1539200E+01) + number of electron 762.0000005 magnetization 0.0000000 + augmentation part -16.3102085 magnetization 0.0030331 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55068.46597065 + -Hartree energ DENC = -10758.12920521 + -exchange EXHF = 2069.79866733 + -V(xc)+E(xc) XCENC = 1528.56466674 + PAW double counting = 61145.47549528 -60537.31956804 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.09096320 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.05391974 eV + + energy without entropy = -1020.05391974 energy(sigma->0) = -1020.05391974 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 2) --------------------------------------- + + + POTLOK: cpu time 0.2897: real time 0.2958 + SETDIJ: cpu time 3.7203: real time 3.7218 + EDDAV: cpu time 27.4201: real time 27.4389 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0760: real time 0.0760 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.5083: real time 31.5346 + + eigenvalue-minimisations : 3024 + total energy-change (2. order) :-0.2515368E+00 (-0.1211487E+00) + number of electron 762.0000006 magnetization 0.0000000 + augmentation part -16.2996494 magnetization 0.0040523 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55068.46597065 + -Hartree energ DENC = -10757.61530644 + -exchange EXHF = 2069.80556169 + -V(xc)+E(xc) XCENC = 1528.54942363 + PAW double counting = 61147.56381778 -60539.38007936 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.87586117 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.30545652 eV + + energy without entropy = -1020.30545652 energy(sigma->0) = -1020.30545652 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 3) --------------------------------------- + + + POTLOK: cpu time 0.2777: real time 0.2941 + SETDIJ: cpu time 3.7150: real time 3.7169 + EDDAV: cpu time 27.7637: real time 27.7840 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0775: real time 0.0776 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.8361: real time 31.8748 + + eigenvalue-minimisations : 3296 + total energy-change (2. order) :-0.2011821E-01 (-0.1209618E-01) + number of electron 762.0000006 magnetization 0.0000000 + augmentation part -16.2908276 magnetization 0.0046184 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55068.46597065 + -Hartree energ DENC = -10757.75873063 + -exchange EXHF = 2069.86806865 + -V(xc)+E(xc) XCENC = 1528.56423632 + PAW double counting = 61145.42406465 -60537.24380923 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.82639184 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.32557473 eV + + energy without entropy = -1020.32557473 energy(sigma->0) = -1020.32557473 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 4) --------------------------------------- + + + POTLOK: cpu time 0.2839: real time 0.2953 + SETDIJ: cpu time 3.7179: real time 3.7197 + EDDAV: cpu time 28.1096: real time 28.1298 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.1907: real time 32.2242 + + eigenvalue-minimisations : 3576 + total energy-change (2. order) : 0.1185398E-02 (-0.2619299E-02) + number of electron 762.0000006 magnetization 0.0000000 + augmentation part -16.2913922 magnetization 0.0043837 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55068.46597065 + -Hartree energ DENC = -10757.80703168 + -exchange EXHF = 2069.81423276 + -V(xc)+E(xc) XCENC = 1528.56289520 + PAW double counting = 61143.15016270 -60534.99020805 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.70142761 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.32438933 eV + + energy without entropy = -1020.32438933 energy(sigma->0) = -1020.32438933 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 5) --------------------------------------- + + + POTLOK: cpu time 0.2834: real time 0.2942 + SETDIJ: cpu time 3.7468: real time 3.7488 + EDDAV: cpu time 27.8363: real time 27.8568 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0764: real time 0.0764 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.9451: real time 31.9784 + + eigenvalue-minimisations : 3344 + total energy-change (2. order) :-0.4490165E-03 (-0.1130031E-02) + number of electron 762.0000006 magnetization 0.0000000 + augmentation part -16.2930878 magnetization 0.0039262 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55068.46597065 + -Hartree energ DENC = -10757.84638018 + -exchange EXHF = 2069.81736193 + -V(xc)+E(xc) XCENC = 1528.56351659 + PAW double counting = 61141.67837340 -60533.52756795 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.65712949 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.32483835 eV + + energy without entropy = -1020.32483835 energy(sigma->0) = -1020.32483835 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 6) --------------------------------------- + + + POTLOK: cpu time 0.2950: real time 0.2951 + SETDIJ: cpu time 3.7150: real time 3.7170 + EDDAV: cpu time 28.2055: real time 28.2262 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0763: real time 0.0763 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.2938: real time 32.3166 + + eigenvalue-minimisations : 3632 + total energy-change (2. order) :-0.1254790E-03 (-0.3881712E-03) + number of electron 762.0000006 magnetization 0.0000000 + augmentation part -16.2923600 magnetization 0.0035828 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55068.46597065 + -Hartree energ DENC = -10757.87858668 + -exchange EXHF = 2069.82282650 + -V(xc)+E(xc) XCENC = 1528.56599794 + PAW double counting = 61140.57773433 -60532.42746096 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.63246230 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.32496382 eV + + energy without entropy = -1020.32496382 energy(sigma->0) = -1020.32496382 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 7) --------------------------------------- + + + POTLOK: cpu time 0.2818: real time 0.2936 + SETDIJ: cpu time 3.7437: real time 3.7451 + EDDAV: cpu time 28.0529: real time 28.0730 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0765: real time 0.0765 + MIXING: cpu time 0.0009: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.1571: real time 32.1903 + + eigenvalue-minimisations : 3544 + total energy-change (2. order) :-0.1201216E-03 (-0.1709845E-03) + number of electron 762.0000006 magnetization 0.0000000 + augmentation part -16.2919333 magnetization 0.0034292 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55068.46597065 + -Hartree energ DENC = -10757.85680430 + -exchange EXHF = 2069.81375897 + -V(xc)+E(xc) XCENC = 1528.56531086 + PAW double counting = 61140.00740652 -60531.86108568 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.64065767 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.32508395 eV + + energy without entropy = -1020.32508395 energy(sigma->0) = -1020.32508395 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 8) --------------------------------------- + + + POTLOK: cpu time 0.2786: real time 0.2938 + SETDIJ: cpu time 3.7152: real time 3.7170 + EDDAV: cpu time 28.1111: real time 28.1308 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0762: real time 0.0762 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.1831: real time 32.2199 + + eigenvalue-minimisations : 3632 + total energy-change (2. order) :-0.4816606E-04 (-0.6393200E-04) + number of electron 762.0000006 magnetization 0.0000000 + augmentation part -16.2912086 magnetization 0.0034683 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55068.46597065 + -Hartree energ DENC = -10757.87305283 + -exchange EXHF = 2069.82068958 + -V(xc)+E(xc) XCENC = 1528.56640921 + PAW double counting = 61139.56855618 -60531.42584258 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.62887903 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.32513211 eV + + energy without entropy = -1020.32513211 energy(sigma->0) = -1020.32513211 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 9) --------------------------------------- + + + POTLOK: cpu time 0.2773: real time 0.2950 + SETDIJ: cpu time 3.7402: real time 3.7420 + EDDAV: cpu time 28.1965: real time 28.2159 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0773: real time 0.0773 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.2932: real time 32.3322 + + eigenvalue-minimisations : 3664 + total energy-change (2. order) :-0.2675338E-04 (-0.3121151E-04) + number of electron 762.0000006 magnetization 0.0000000 + augmentation part -16.2909492 magnetization 0.0035084 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55068.46597065 + -Hartree energ DENC = -10757.87840237 + -exchange EXHF = 2069.81859140 + -V(xc)+E(xc) XCENC = 1528.56646995 + PAW double counting = 61139.33049623 -60531.19198715 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.61731428 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.32515887 eV + + energy without entropy = -1020.32515887 energy(sigma->0) = -1020.32515887 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 10) --------------------------------------- + + + POTLOK: cpu time 0.2800: real time 0.2938 + SETDIJ: cpu time 3.7212: real time 3.7231 + EDDAV: cpu time 28.2780: real time 28.2976 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0768: real time 0.0772 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.3579: real time 32.3936 + + eigenvalue-minimisations : 3696 + total energy-change (2. order) :-0.1438850E-04 (-0.1448190E-04) + number of electron 762.0000006 magnetization 0.0000000 + augmentation part -16.2907262 magnetization 0.0034956 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55068.46597065 + -Hartree energ DENC = -10757.89132297 + -exchange EXHF = 2069.82028240 + -V(xc)+E(xc) XCENC = 1528.56695813 + PAW double counting = 61139.15557310 -60531.01994253 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.60370874 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.32517325 eV + + energy without entropy = -1020.32517325 energy(sigma->0) = -1020.32517325 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 11) --------------------------------------- + + + POTLOK: cpu time 0.2946: real time 0.2946 + SETDIJ: cpu time 3.7162: real time 3.7182 + EDDAV: cpu time 27.3437: real time 27.3622 + DOS: cpu time 0.0013: real time 0.0012 + CHARGE: cpu time 0.0831: real time 0.0831 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.4398: real time 31.4603 + + eigenvalue-minimisations : 3056 + total energy-change (2. order) :-0.9373613E-05 (-0.8023070E-05) + number of electron 762.0000006 magnetization 0.0000000 + augmentation part -16.2906917 magnetization 0.0034527 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55068.46597065 + -Hartree energ DENC = -10757.89497267 + -exchange EXHF = 2069.81849850 + -V(xc)+E(xc) XCENC = 1528.56696858 + PAW double counting = 61139.05536621 -60530.92191078 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.59611981 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.32518263 eV + + energy without entropy = -1020.32518263 energy(sigma->0) = -1020.32518263 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 12) --------------------------------------- + + + POTLOK: cpu time 0.2792: real time 0.2960 + SETDIJ: cpu time 3.7136: real time 3.7153 + EDDAV: cpu time 26.7411: real time 26.7587 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.8125: real time 30.8486 + + eigenvalue-minimisations : 2520 + total energy-change (2. order) :-0.6957046E-05 (-0.5030544E-05) + number of electron 762.0000006 magnetization 0.0000000 + augmentation part -16.2905814 magnetization 0.0034049 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55068.46597065 + -Hartree energ DENC = -10757.89970828 + -exchange EXHF = 2069.81917660 + -V(xc)+E(xc) XCENC = 1528.56719553 + PAW double counting = 61139.00003792 -60530.86788349 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.59099522 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.32518958 eV + + energy without entropy = -1020.32518958 energy(sigma->0) = -1020.32518958 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 13) --------------------------------------- + + + POTLOK: cpu time 0.2965: real time 0.2969 + SETDIJ: cpu time 3.7188: real time 3.7207 + EDDAV: cpu time 26.6161: real time 26.6349 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0764: real time 0.0764 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.7099: real time 30.7311 + + eigenvalue-minimisations : 2464 + total energy-change (2. order) :-0.5901140E-05 (-0.3774646E-05) + number of electron 762.0000006 magnetization 0.0000000 + augmentation part -16.2904606 magnetization 0.0033750 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55068.46597065 + -Hartree energ DENC = -10757.90417584 + -exchange EXHF = 2069.81931873 + -V(xc)+E(xc) XCENC = 1528.56740138 + PAW double counting = 61138.96940900 -60530.83828178 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.58585432 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.32519549 eV + + energy without entropy = -1020.32519549 energy(sigma->0) = -1020.32519549 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 14) --------------------------------------- + + + POTLOK: cpu time 0.2794: real time 0.2956 + SETDIJ: cpu time 3.7165: real time 3.7182 + EDDAV: cpu time 25.6309: real time 25.6492 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0768: real time 0.0768 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.7057: real time 29.7420 + + eigenvalue-minimisations : 1720 + total energy-change (2. order) :-0.5169623E-05 (-0.2979756E-05) + number of electron 762.0000006 magnetization 0.0000000 + augmentation part -16.2903924 magnetization 0.0033494 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55068.46597065 + -Hartree energ DENC = -10757.90689906 + -exchange EXHF = 2069.81914821 + -V(xc)+E(xc) XCENC = 1528.56748991 + PAW double counting = 61138.95570977 -60530.82550266 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.58213417 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.32520066 eV + + energy without entropy = -1020.32520066 energy(sigma->0) = -1020.32520066 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 15) --------------------------------------- + + + POTLOK: cpu time 0.2782: real time 0.2957 + SETDIJ: cpu time 3.7239: real time 3.7254 + EDDAV: cpu time 25.3592: real time 25.3782 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.4409: real time 29.4788 + + eigenvalue-minimisations : 1488 + total energy-change (2. order) :-0.4849055E-05 (-0.2666101E-05) + number of electron 762.0000006 magnetization 0.0000000 + augmentation part -16.2903531 magnetization 0.0033537 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55068.46597065 + -Hartree energ DENC = -10757.90913439 + -exchange EXHF = 2069.81917751 + -V(xc)+E(xc) XCENC = 1528.56754774 + PAW double counting = 61138.95111046 -60530.82159405 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.57930013 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.32520550 eV + + energy without entropy = -1020.32520550 energy(sigma->0) = -1020.32520550 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 16) --------------------------------------- + + + POTLOK: cpu time 0.2804: real time 0.2944 + SETDIJ: cpu time 3.7156: real time 3.7175 + EDDAV: cpu time 25.5260: real time 25.5435 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0763: real time 0.0763 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.6002: real time 29.6335 + + eigenvalue-minimisations : 1528 + total energy-change (2. order) :-0.4656878E-05 (-0.2500968E-05) + number of electron 762.0000006 magnetization 0.0000000 + augmentation part -16.2903332 magnetization 0.0033356 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55068.46597065 + -Hartree energ DENC = -10757.91088242 + -exchange EXHF = 2069.81913514 + -V(xc)+E(xc) XCENC = 1528.56758055 + PAW double counting = 61138.94898287 -60530.81995234 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.57706131 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.32521016 eV + + energy without entropy = -1020.32521016 energy(sigma->0) = -1020.32521016 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 17) --------------------------------------- + + + POTLOK: cpu time 0.2794: real time 0.2953 + SETDIJ: cpu time 3.7146: real time 3.7160 + EDDAV: cpu time 25.2673: real time 25.2845 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.3405: real time 29.3750 + + eigenvalue-minimisations : 1408 + total energy-change (2. order) :-0.4443427E-05 (-0.2340305E-05) + number of electron 762.0000006 magnetization 0.0000000 + augmentation part -16.2903124 magnetization 0.0033301 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55068.46597065 + -Hartree energ DENC = -10757.91219754 + -exchange EXHF = 2069.81912858 + -V(xc)+E(xc) XCENC = 1528.56761621 + PAW double counting = 61138.94781179 -60530.81909827 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.57546274 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.32521460 eV + + energy without entropy = -1020.32521460 energy(sigma->0) = -1020.32521460 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 18) --------------------------------------- + + + POTLOK: cpu time 0.3397: real time 0.3398 + SETDIJ: cpu time 3.7418: real time 3.7438 + EDDAV: cpu time 25.2680: real time 25.2854 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0770: real time 0.0770 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.4287: real time 29.4482 + + eigenvalue-minimisations : 1440 + total energy-change (2. order) :-0.4250102E-05 (-0.2214128E-05) + number of electron 762.0000006 magnetization 0.0000000 + augmentation part -16.2902834 magnetization 0.0033054 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55068.46597065 + -Hartree energ DENC = -10757.91325143 + -exchange EXHF = 2069.81916381 + -V(xc)+E(xc) XCENC = 1528.56765805 + PAW double counting = 61138.94706209 -60530.81858536 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.57425337 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.32521885 eV + + energy without entropy = -1020.32521885 energy(sigma->0) = -1020.32521885 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 19) --------------------------------------- + + + POTLOK: cpu time 0.2773: real time 0.2959 + SETDIJ: cpu time 3.7164: real time 3.7177 + EDDAV: cpu time 25.2283: real time 25.2457 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0763: real time 0.0764 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.3005: real time 29.3379 + + eigenvalue-minimisations : 1448 + total energy-change (2. order) :-0.4087850E-05 (-0.2123997E-05) + number of electron 762.0000006 magnetization 0.0000000 + augmentation part -16.2902549 magnetization 0.0032937 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55068.46597065 + -Hartree energ DENC = -10757.91419270 + -exchange EXHF = 2069.81921301 + -V(xc)+E(xc) XCENC = 1528.56769483 + PAW double counting = 61138.94687505 -60530.81861110 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.57318938 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.32522294 eV + + energy without entropy = -1020.32522294 energy(sigma->0) = -1020.32522294 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 20) --------------------------------------- + + + POTLOK: cpu time 0.2799: real time 0.2948 + SETDIJ: cpu time 3.7186: real time 3.7207 + EDDAV: cpu time 25.1942: real time 25.2125 + DOS: cpu time 0.0013: real time 0.0012 + CHARGE: cpu time 0.0859: real time 0.0859 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 29.2809: real time 29.3162 + + eigenvalue-minimisations : 1416 + total energy-change (2. order) :-0.3925148E-05 (-0.2029950E-05) + number of electron 762.0000006 magnetization 0.0000000 + augmentation part -16.2902328 magnetization 0.0032753 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55068.46597065 + -Hartree energ DENC = -10757.91495815 + -exchange EXHF = 2069.81923410 + -V(xc)+E(xc) XCENC = 1528.56772156 + PAW double counting = 61138.94658595 -60530.81852331 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.57227436 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.32522687 eV + + energy without entropy = -1020.32522687 energy(sigma->0) = -1020.32522687 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 21) --------------------------------------- + + + POTLOK: cpu time 0.2860: real time 0.2977 + SETDIJ: cpu time 3.7209: real time 3.7228 + EDDAV: cpu time 25.2134: real time 25.2314 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0767: real time 0.0767 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 29.2988: real time 29.3304 + + eigenvalue-minimisations : 1408 + total energy-change (2. order) :-0.3759793E-05 (-0.1941764E-05) + number of electron 762.0000006 magnetization 0.0000000 + augmentation part -16.2902169 magnetization 0.0032737 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55068.46597065 + -Hartree energ DENC = -10757.91551322 + -exchange EXHF = 2069.81923287 + -V(xc)+E(xc) XCENC = 1528.56773591 + PAW double counting = 61138.94666094 -60530.81876319 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.57157128 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.32523063 eV + + energy without entropy = -1020.32523063 energy(sigma->0) = -1020.32523063 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 22) --------------------------------------- + + + POTLOK: cpu time 0.2838: real time 0.2973 + SETDIJ: cpu time 3.7170: real time 3.7184 + EDDAV: cpu time 25.2341: real time 25.2524 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.3146: real time 29.3478 + + eigenvalue-minimisations : 1416 + total energy-change (2. order) :-0.3609935E-05 (-0.1856642E-05) + number of electron 762.0000006 magnetization 0.0000000 + augmentation part -16.2902059 magnetization 0.0032629 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55068.46597065 + -Hartree energ DENC = -10757.91590162 + -exchange EXHF = 2069.81921778 + -V(xc)+E(xc) XCENC = 1528.56774758 + PAW double counting = 61138.94666937 -60530.81890232 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.57105239 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.32523424 eV + + energy without entropy = -1020.32523424 energy(sigma->0) = -1020.32523424 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 23) --------------------------------------- + + + POTLOK: cpu time 0.2940: real time 0.2941 + SETDIJ: cpu time 3.7130: real time 3.7149 + EDDAV: cpu time 25.2537: real time 25.2708 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0832: real time 0.0832 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.3461: real time 29.3653 + + eigenvalue-minimisations : 1400 + total energy-change (2. order) :-0.3465641E-05 (-0.1780352E-05) + number of electron 762.0000006 magnetization 0.0000000 + augmentation part -16.2901943 magnetization 0.0032615 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55068.46597065 + -Hartree energ DENC = -10757.91617802 + -exchange EXHF = 2069.81921321 + -V(xc)+E(xc) XCENC = 1528.56775639 + PAW double counting = 61138.94686481 -60530.81919471 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.57068673 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.32523770 eV + + energy without entropy = -1020.32523770 energy(sigma->0) = -1020.32523770 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 24) --------------------------------------- + + + POTLOK: cpu time 0.2771: real time 0.2951 + SETDIJ: cpu time 3.7154: real time 3.7173 + EDDAV: cpu time 25.1676: real time 25.1848 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0765: real time 0.0765 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.2388: real time 29.2760 + + eigenvalue-minimisations : 1352 + total energy-change (2. order) :-0.3325594E-05 (-0.1703677E-05) + number of electron 762.0000006 magnetization 0.0000000 + augmentation part -16.2901854 magnetization 0.0032536 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55068.46597065 + -Hartree energ DENC = -10757.91640306 + -exchange EXHF = 2069.81922272 + -V(xc)+E(xc) XCENC = 1528.56777067 + PAW double counting = 61138.94700378 -60530.81941904 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.57040345 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.32524103 eV + + energy without entropy = -1020.32524103 energy(sigma->0) = -1020.32524103 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 25) --------------------------------------- + + + POTLOK: cpu time 0.2944: real time 0.2950 + SETDIJ: cpu time 3.7213: real time 3.7227 + EDDAV: cpu time 25.2730: real time 25.2901 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.3683: real time 29.3874 + + eigenvalue-minimisations : 1376 + total energy-change (2. order) :-0.3195936E-05 (-0.1639463E-05) + number of electron 762.0000006 magnetization 0.0000000 + augmentation part -16.2901726 magnetization 0.0032497 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55068.46597065 + -Hartree energ DENC = -10757.91662507 + -exchange EXHF = 2069.81924344 + -V(xc)+E(xc) XCENC = 1528.56778079 + PAW double counting = 61138.94693196 -60530.81942074 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.57014196 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.32524422 eV + + energy without entropy = -1020.32524422 energy(sigma->0) = -1020.32524422 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 26) --------------------------------------- + + + POTLOK: cpu time 0.2775: real time 0.2947 + SETDIJ: cpu time 3.7296: real time 3.7313 + EDDAV: cpu time 25.2288: real time 25.2465 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0764: real time 0.0764 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.3143: real time 29.3510 + + eigenvalue-minimisations : 1384 + total energy-change (2. order) :-0.3078633E-05 (-0.1582255E-05) + number of electron 762.0000006 magnetization 0.0000000 + augmentation part -16.2901637 magnetization 0.0032407 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55068.46597065 + -Hartree energ DENC = -10757.91681038 + -exchange EXHF = 2069.81924670 + -V(xc)+E(xc) XCENC = 1528.56778974 + PAW double counting = 61138.94681591 -60530.81938023 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.56989640 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.32524730 eV + + energy without entropy = -1020.32524730 energy(sigma->0) = -1020.32524730 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 27) --------------------------------------- + + + POTLOK: cpu time 0.2787: real time 0.2947 + SETDIJ: cpu time 3.7246: real time 3.7267 + EDDAV: cpu time 25.2172: real time 25.2341 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.2999: real time 29.3349 + + eigenvalue-minimisations : 1368 + total energy-change (2. order) :-0.2956618E-05 (-0.1513327E-05) + number of electron 762.0000006 magnetization 0.0000000 + augmentation part -16.2901568 magnetization 0.0032394 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55068.46597065 + -Hartree energ DENC = -10757.91694199 + -exchange EXHF = 2069.81924579 + -V(xc)+E(xc) XCENC = 1528.56779338 + PAW double counting = 61138.94695023 -60530.81957596 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.56970907 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.32525026 eV + + energy without entropy = -1020.32525026 energy(sigma->0) = -1020.32525026 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 28) --------------------------------------- + + + POTLOK: cpu time 0.2779: real time 0.2950 + SETDIJ: cpu time 3.7253: real time 3.7266 + EDDAV: cpu time 25.1565: real time 25.1742 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0763: real time 0.0763 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.2381: real time 29.2741 + + eigenvalue-minimisations : 1344 + total energy-change (2. order) :-0.2844979E-05 (-0.1457362E-05) + number of electron 762.0000006 magnetization 0.0000000 + augmentation part -16.2901520 magnetization 0.0032346 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55068.46597065 + -Hartree energ DENC = -10757.91703737 + -exchange EXHF = 2069.81924086 + -V(xc)+E(xc) XCENC = 1528.56779821 + PAW double counting = 61138.94702644 -60530.81970339 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.56956521 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.32525311 eV + + energy without entropy = -1020.32525311 energy(sigma->0) = -1020.32525311 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 29) --------------------------------------- + + + POTLOK: cpu time 0.2951: real time 0.2951 + SETDIJ: cpu time 3.7230: real time 3.7249 + EDDAV: cpu time 25.1886: real time 25.2048 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0767: real time 0.0767 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.2853: real time 29.3035 + + eigenvalue-minimisations : 1368 + total energy-change (2. order) :-0.2733968E-05 (-0.1398412E-05) + number of electron 762.0000006 magnetization 0.0000000 + augmentation part -16.2901465 magnetization 0.0032345 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55068.46597065 + -Hartree energ DENC = -10757.91708743 + -exchange EXHF = 2069.81923657 + -V(xc)+E(xc) XCENC = 1528.56780037 + PAW double counting = 61138.94712331 -60530.81983698 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.56947905 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.32525584 eV + + energy without entropy = -1020.32525584 energy(sigma->0) = -1020.32525584 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 30) --------------------------------------- + + + POTLOK: cpu time 0.2940: real time 0.2941 + SETDIJ: cpu time 3.7165: real time 3.7183 + EDDAV: cpu time 25.1545: real time 25.1713 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.2446: real time 29.2633 + + eigenvalue-minimisations : 1344 + total energy-change (2. order) :-0.2629700E-05 (-0.1345139E-05) + number of electron 762.0000006 magnetization 0.0000000 + augmentation part -16.2901423 magnetization 0.0032310 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55068.46597065 + -Hartree energ DENC = -10757.91712923 + -exchange EXHF = 2069.81923829 + -V(xc)+E(xc) XCENC = 1528.56780552 + PAW double counting = 61138.94718135 -60530.81993058 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.56941117 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.32525847 eV + + energy without entropy = -1020.32525847 energy(sigma->0) = -1020.32525847 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 31) --------------------------------------- + + + POTLOK: cpu time 0.2813: real time 0.2946 + SETDIJ: cpu time 3.7176: real time 3.7195 + EDDAV: cpu time 25.1588: real time 25.1757 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.2370: real time 29.2690 + + eigenvalue-minimisations : 1360 + total energy-change (2. order) :-0.2531538E-05 (-0.1294572E-05) + number of electron 762.0000006 magnetization 0.0000000 + augmentation part -16.2901367 magnetization 0.0032297 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55068.46597065 + -Hartree energ DENC = -10757.91718094 + -exchange EXHF = 2069.81924564 + -V(xc)+E(xc) XCENC = 1528.56780869 + PAW double counting = 61138.94705588 -60530.81983577 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.56934186 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.32526100 eV + + energy without entropy = -1020.32526100 energy(sigma->0) = -1020.32526100 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 32) --------------------------------------- + + + POTLOK: cpu time 0.2948: real time 0.2954 + SETDIJ: cpu time 3.7165: real time 3.7178 + EDDAV: cpu time 25.1469: real time 25.1640 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0773: real time 0.0774 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.2377: real time 29.2567 + + eigenvalue-minimisations : 1352 + total energy-change (2. order) :-0.2433882E-05 (-0.1244914E-05) + number of electron 762.0000006 magnetization 0.0000000 + augmentation part -16.2901321 magnetization 0.0032245 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55068.46597065 + -Hartree energ DENC = -10757.91722673 + -exchange EXHF = 2069.81924531 + -V(xc)+E(xc) XCENC = 1528.56781197 + PAW double counting = 61138.94702478 -60530.81983681 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.56926931 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.32526343 eV + + energy without entropy = -1020.32526343 energy(sigma->0) = -1020.32526343 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 33) --------------------------------------- + + + POTLOK: cpu time 0.2772: real time 0.2942 + SETDIJ: cpu time 3.7164: real time 3.7183 + EDDAV: cpu time 25.2018: real time 25.2191 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0763: real time 0.0763 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.2738: real time 29.3101 + + eigenvalue-minimisations : 1384 + total energy-change (2. order) :-0.2343361E-05 (-0.1201306E-05) + number of electron 762.0000006 magnetization 0.0000000 + augmentation part -16.2901281 magnetization 0.0032244 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55068.46597065 + -Hartree energ DENC = -10757.91725273 + -exchange EXHF = 2069.81924446 + -V(xc)+E(xc) XCENC = 1528.56781317 + PAW double counting = 61138.94704792 -60530.81988648 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.56921948 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.32526578 eV + + energy without entropy = -1020.32526578 energy(sigma->0) = -1020.32526578 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 34) --------------------------------------- + + + POTLOK: cpu time 0.2780: real time 0.2955 + SETDIJ: cpu time 3.7228: real time 3.7248 + EDDAV: cpu time 25.1518: real time 25.1700 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.2323: real time 29.2701 + + eigenvalue-minimisations : 1312 + total energy-change (2. order) :-0.2259088E-05 (-0.1156521E-05) + number of electron 762.0000006 magnetization 0.0000000 + augmentation part -16.2901271 magnetization 0.0032226 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55068.46597065 + -Hartree energ DENC = -10757.91726974 + -exchange EXHF = 2069.81923922 + -V(xc)+E(xc) XCENC = 1528.56781529 + PAW double counting = 61138.94700843 -60530.81987156 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.56917704 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.32526804 eV + + energy without entropy = -1020.32526804 energy(sigma->0) = -1020.32526804 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + 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+-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9598: real time 3.9617 + + +-------------------------------------------------------------------------------------------------------- + + + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0275: real time 0.0669 + FEWALD: cpu time 0.0042: real time 0.0042 + + real space projection operators: + total allocation : 64554.25 KBytes + max/ min on nodes : 4811.56 3677.38 + + ORTHCH: cpu time 0.2137: real time 0.2137 + LOOP+: cpu time 1268.5299: real time 1269.8351 + + +--------------------------------------- Ionic step 19 ------------------------------------------- + + + + +--------------------------------------- Iteration 19( 1) --------------------------------------- + + + POTLOK: cpu time 0.2667: real time 0.2672 + SETDIJ: cpu time 3.6923: real time 3.6938 + EDDAV: cpu time 25.8667: real time 25.8846 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 29.9047: real time 29.9246 + + eigenvalue-minimisations : 1920 + total energy-change (2. order) : 0.3190531E+01 (-0.2133182E+02) + number of electron 762.0000002 magnetization 0.0000001 + augmentation part -16.3785140 magnetization 0.0054470 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55085.10037533 + -Hartree energ DENC = -10742.79771882 + -exchange EXHF = 2069.12600360 + -V(xc)+E(xc) XCENC = 1528.39447738 + PAW double counting = 61138.94641031 -60530.81937334 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4688.99712934 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.13474754 eV + + energy without entropy = -1017.13474754 energy(sigma->0) = -1017.13474754 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 2) --------------------------------------- + + + POTLOK: cpu time 0.2798: real time 0.2963 + SETDIJ: cpu time 3.6900: real time 3.6913 + EDDAV: cpu time 27.3648: real time 27.3837 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.4142: real time 31.4508 + + eigenvalue-minimisations : 3024 + total energy-change (2. order) :-0.3383742E+01 (-0.1513891E+01) + number of electron 762.0000000 magnetization 0.0000000 + augmentation part -16.3306486 magnetization 0.0082551 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55085.10037533 + -Hartree energ DENC = -10736.66639744 + -exchange EXHF = 2068.78457350 + -V(xc)+E(xc) XCENC = 1528.10047788 + PAW double counting = 61158.86285834 -60550.58970971 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4698.02287498 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.51848974 eV + + energy without entropy = -1020.51848974 energy(sigma->0) = -1020.51848974 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 3) --------------------------------------- + + + POTLOK: cpu time 0.2787: real time 0.2944 + SETDIJ: cpu time 3.7230: real time 3.7249 + EDDAV: cpu time 27.8914: real time 27.9122 + DOS: cpu time 0.0013: real time 0.0012 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.9723: real time 32.0106 + + eigenvalue-minimisations : 3304 + total energy-change (2. order) :-0.2212663E+00 (-0.1314377E+00) + number of electron 761.9999999 magnetization 0.0000001 + augmentation part -16.2727904 magnetization 0.0093958 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55085.10037533 + -Hartree energ DENC = -10740.63785110 + -exchange EXHF = 2070.24882971 + -V(xc)+E(xc) XCENC = 1528.34980056 + PAW double counting = 61138.46492023 -60530.12159331 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.05644480 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.73975604 eV + + energy without entropy = -1020.73975604 energy(sigma->0) = -1020.73975604 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 4) --------------------------------------- + + + POTLOK: cpu time 0.2804: real time 0.2948 + SETDIJ: cpu time 3.7219: real time 3.7236 + EDDAV: cpu time 27.9952: real time 28.0128 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0762: real time 0.0762 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.0759: real time 32.1096 + + eigenvalue-minimisations : 3512 + total energy-change (2. order) : 0.1619665E-01 (-0.2962203E-01) + number of electron 761.9999998 magnetization 0.0000001 + augmentation part -16.2617992 magnetization 0.0064256 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55085.10037533 + -Hartree energ DENC = -10742.41535640 + -exchange EXHF = 2069.84826320 + -V(xc)+E(xc) XCENC = 1528.42263062 + PAW double counting = 61117.70941991 -60509.46201320 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4693.83908618 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.72355939 eV + + energy without entropy = -1020.72355939 energy(sigma->0) = -1020.72355939 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 5) --------------------------------------- + + + POTLOK: cpu time 0.2775: real time 0.2929 + SETDIJ: cpu time 3.7153: real time 3.7172 + EDDAV: cpu time 27.7272: real time 27.7465 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0763: real time 0.0763 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.7982: real time 31.8348 + + eigenvalue-minimisations : 3288 + total energy-change (2. order) :-0.4754098E-02 (-0.1223670E-01) + number of electron 761.9999998 magnetization 0.0000001 + augmentation part -16.2776181 magnetization 0.0039334 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55085.10037533 + -Hartree energ DENC = -10742.47107440 + -exchange EXHF = 2069.60291523 + -V(xc)+E(xc) XCENC = 1528.39974943 + PAW double counting = 61105.41808160 -60497.28761541 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4693.40295260 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.72831349 eV + + energy without entropy = -1020.72831349 energy(sigma->0) = -1020.72831349 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 6) --------------------------------------- + + + POTLOK: cpu time 0.2950: real time 0.2950 + SETDIJ: cpu time 3.7272: real time 3.7293 + EDDAV: cpu time 28.1630: real time 28.1827 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.2645: real time 32.2863 + + eigenvalue-minimisations : 3632 + total energy-change (2. order) :-0.5053871E-03 (-0.4317828E-02) + number of electron 761.9999997 magnetization 0.0000001 + augmentation part -16.2749250 magnetization 0.0026783 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55085.10037533 + -Hartree energ DENC = -10743.02817909 + -exchange EXHF = 2069.80493270 + -V(xc)+E(xc) XCENC = 1528.43097050 + PAW double counting = 61096.76670439 -60488.66526139 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4693.05056867 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.72881888 eV + + energy without entropy = -1020.72881888 energy(sigma->0) = -1020.72881888 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 7) --------------------------------------- + + + POTLOK: cpu time 0.2810: real time 0.2951 + SETDIJ: cpu time 3.7221: real time 3.7240 + EDDAV: cpu time 28.1129: real time 28.1327 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0770: real time 0.0770 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.1951: real time 32.2309 + + eigenvalue-minimisations : 3568 + total energy-change (2. order) :-0.1229584E-02 (-0.1752567E-02) + number of electron 761.9999997 magnetization 0.0000001 + augmentation part -16.2759435 magnetization 0.0025971 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55085.10037533 + -Hartree energ DENC = -10743.03487670 + -exchange EXHF = 2069.70598141 + -V(xc)+E(xc) XCENC = 1528.42551084 + PAW double counting = 61091.46239335 -60483.38584874 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.91579129 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.73004846 eV + + energy without entropy = -1020.73004846 energy(sigma->0) = -1020.73004846 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 8) --------------------------------------- + + + POTLOK: cpu time 0.2781: real time 0.2951 + SETDIJ: cpu time 3.7108: real time 3.7123 + EDDAV: cpu time 28.2831: real time 28.3039 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0765: real time 0.0765 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.3505: real time 32.3898 + + eigenvalue-minimisations : 3672 + total energy-change (2. order) :-0.3990294E-03 (-0.6145823E-03) + number of electron 761.9999997 magnetization 0.0000001 + augmentation part -16.2754714 magnetization 0.0026770 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55085.10037533 + -Hartree energ DENC = -10743.14949535 + -exchange EXHF = 2069.73968758 + -V(xc)+E(xc) XCENC = 1528.43234407 + PAW double counting = 61088.28518027 -60480.22204509 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.82870163 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.73044749 eV + + energy without entropy = -1020.73044749 energy(sigma->0) = -1020.73044749 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 9) --------------------------------------- + + + POTLOK: cpu time 0.3133: real time 0.3318 + SETDIJ: cpu time 3.7507: real time 3.7526 + EDDAV: cpu time 28.1064: real time 28.1255 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0761: real time 0.0761 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.2487: real time 32.2882 + + eigenvalue-minimisations : 3576 + total energy-change (2. order) :-0.2099887E-03 (-0.2870840E-03) + number of electron 761.9999997 magnetization 0.0000001 + augmentation part -16.2770976 magnetization 0.0026595 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55085.10037533 + -Hartree energ DENC = -10743.11167343 + -exchange EXHF = 2069.70516996 + -V(xc)+E(xc) XCENC = 1528.42855256 + PAW double counting = 61086.19132607 -60478.13731463 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.81930068 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.73065748 eV + + energy without entropy = -1020.73065748 energy(sigma->0) = -1020.73065748 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 10) --------------------------------------- + + + POTLOK: cpu time 0.2784: real time 0.2950 + SETDIJ: cpu time 3.7054: real time 3.7073 + EDDAV: cpu time 28.2971: real time 28.3204 + DOS: cpu time 0.0106: real time 0.0112 + CHARGE: cpu time 0.0841: real time 0.0853 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.3782: real time 32.4217 + + eigenvalue-minimisations : 3696 + total energy-change (2. order) :-0.8621104E-04 (-0.1185531E-03) + number of electron 761.9999997 magnetization 0.0000001 + augmentation part -16.2758093 magnetization 0.0022918 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55085.10037533 + -Hartree energ DENC = -10743.17086411 + -exchange EXHF = 2069.73594824 + -V(xc)+E(xc) XCENC = 1528.43329458 + PAW double counting = 61085.08589648 -60477.03504984 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.79255171 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.73074369 eV + + energy without entropy = -1020.73074369 energy(sigma->0) = -1020.73074369 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 11) --------------------------------------- + + + POTLOK: cpu time 0.3034: real time 0.3059 + SETDIJ: cpu time 3.7173: real time 3.7190 + EDDAV: cpu time 28.1914: real time 28.2114 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0773: real time 0.0773 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.2898: real time 32.3140 + + eigenvalue-minimisations : 3648 + total energy-change (2. order) :-0.4652130E-04 (-0.5704002E-04) + number of electron 761.9999997 magnetization 0.0000001 + augmentation part -16.2761241 magnetization 0.0019146 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55085.10037533 + -Hartree energ DENC = -10743.15064210 + -exchange EXHF = 2069.71416766 + -V(xc)+E(xc) XCENC = 1528.43082992 + PAW double counting = 61084.28608090 -60476.24010856 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.78370070 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.73079021 eV + + energy without entropy = -1020.73079021 energy(sigma->0) = -1020.73079021 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 12) --------------------------------------- + + + POTLOK: cpu time 0.2780: real time 0.2950 + SETDIJ: cpu time 3.7177: real time 3.7195 + EDDAV: cpu time 28.2394: real time 28.2585 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0762: real time 0.0762 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 32.3132: real time 32.3511 + + eigenvalue-minimisations : 3632 + total energy-change (2. order) :-0.2246278E-04 (-0.2781046E-04) + number of electron 761.9999997 magnetization 0.0000001 + augmentation part -16.2754428 magnetization 0.0016256 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55085.10037533 + -Hartree energ DENC = -10743.18442847 + -exchange EXHF = 2069.73035053 + -V(xc)+E(xc) XCENC = 1528.43293398 + PAW double counting = 61083.98751811 -60475.94431237 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.76545712 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.73081267 eV + + energy without entropy = -1020.73081267 energy(sigma->0) = -1020.73081267 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 13) --------------------------------------- + + + POTLOK: cpu time 0.2952: real time 0.2952 + SETDIJ: cpu time 3.7212: real time 3.7230 + EDDAV: cpu time 27.8513: real time 27.8689 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0762: real time 0.0762 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.9461: real time 31.9655 + + eigenvalue-minimisations : 3368 + total energy-change (2. order) :-0.1366634E-04 (-0.1512157E-04) + number of electron 761.9999997 magnetization 0.0000001 + augmentation part -16.2754490 magnetization 0.0014136 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55085.10037533 + -Hartree energ DENC = -10743.19200854 + -exchange EXHF = 2069.72247176 + -V(xc)+E(xc) XCENC = 1528.43237500 + PAW double counting = 61083.69063454 -60475.65017038 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.74671140 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.73082634 eV + + energy without entropy = -1020.73082634 energy(sigma->0) = -1020.73082634 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 14) --------------------------------------- + + + POTLOK: cpu time 0.2809: real time 0.2951 + SETDIJ: cpu time 3.7197: real time 3.7217 + EDDAV: cpu time 27.3826: real time 27.4018 + DOS: cpu time 0.0015: real time 0.0017 + CHARGE: cpu time 0.0763: real time 0.0763 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.4619: real time 31.4975 + + eigenvalue-minimisations : 3048 + total energy-change (2. order) :-0.7703608E-05 (-0.8319616E-05) + number of electron 761.9999997 magnetization 0.0000001 + augmentation part -16.2752838 magnetization 0.0012437 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55085.10037533 + -Hartree energ DENC = -10743.20422708 + -exchange EXHF = 2069.72593634 + -V(xc)+E(xc) XCENC = 1528.43287145 + PAW double counting = 61083.60901914 -60475.57057372 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.73644284 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.73083404 eV + + energy without entropy = -1020.73083404 energy(sigma->0) = -1020.73083404 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 15) --------------------------------------- + + + POTLOK: cpu time 0.2772: real time 0.2957 + SETDIJ: cpu time 3.7169: real time 3.7183 + EDDAV: cpu time 27.0797: real time 27.1021 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.1533: real time 31.1955 + + eigenvalue-minimisations : 2752 + total energy-change (2. order) :-0.5415787E-05 (-0.5082717E-05) + number of electron 761.9999997 magnetization 0.0000001 + augmentation part -16.2751034 magnetization 0.0010966 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55085.10037533 + -Hartree energ DENC = -10743.21693624 + -exchange EXHF = 2069.72581726 + -V(xc)+E(xc) XCENC = 1528.43317312 + PAW double counting = 61083.50753395 -60475.47026859 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.72274163 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.73083946 eV + + energy without entropy = -1020.73083946 energy(sigma->0) = -1020.73083946 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 16) --------------------------------------- + + + POTLOK: cpu time 0.2790: real time 0.2946 + SETDIJ: cpu time 3.7169: real time 3.7188 + EDDAV: cpu time 26.8515: real time 26.8692 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.9266: real time 30.9618 + + eigenvalue-minimisations : 2616 + total energy-change (2. order) :-0.3726364E-05 (-0.3356749E-05) + number of electron 761.9999997 magnetization 0.0000001 + augmentation part -16.2749194 magnetization 0.0009440 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55085.10037533 + -Hartree energ DENC = -10743.22178174 + -exchange EXHF = 2069.72549316 + -V(xc)+E(xc) XCENC = 1528.43330722 + PAW double counting = 61083.50432029 -60475.46836220 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.71640259 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.73084319 eV + + energy without entropy = -1020.73084319 energy(sigma->0) = -1020.73084319 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 17) --------------------------------------- + + + POTLOK: cpu time 0.2781: real time 0.2946 + SETDIJ: cpu time 3.7235: real time 3.7255 + EDDAV: cpu time 25.5789: real time 25.5954 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.6598: real time 29.6948 + + eigenvalue-minimisations : 1696 + total energy-change (2. order) :-0.2919616E-05 (-0.2237783E-05) + number of electron 761.9999997 magnetization 0.0000001 + augmentation part -16.2748267 magnetization 0.0008395 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55085.10037533 + -Hartree energ DENC = -10743.22751970 + -exchange EXHF = 2069.72557822 + -V(xc)+E(xc) XCENC = 1528.43345195 + PAW double counting = 61083.47975546 -60475.44486038 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.70983433 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.73084610 eV + + energy without entropy = -1020.73084610 energy(sigma->0) = -1020.73084610 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 18) --------------------------------------- + + + POTLOK: cpu time 0.2945: real time 0.2951 + SETDIJ: cpu time 3.7183: real time 3.7199 + EDDAV: cpu time 25.5306: real time 25.5494 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0770: real time 0.0770 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.6225: real time 29.6435 + + eigenvalue-minimisations : 1632 + total energy-change (2. order) :-0.2471180E-05 (-0.1796168E-05) + number of electron 761.9999997 magnetization 0.0000001 + augmentation part -16.2746938 magnetization 0.0007467 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55085.10037533 + -Hartree energ DENC = -10743.23177773 + -exchange EXHF = 2069.72578504 + -V(xc)+E(xc) XCENC = 1528.43359761 + PAW double counting = 61083.47764138 -60475.44359079 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.70508677 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.73084858 eV + + energy without entropy = -1020.73084858 energy(sigma->0) = -1020.73084858 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 19) --------------------------------------- + + + POTLOK: cpu time 0.2774: real time 0.2938 + SETDIJ: cpu time 3.7240: real time 3.7260 + EDDAV: cpu time 25.3072: real time 25.3240 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0771: real time 0.0772 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.3881: real time 29.4231 + + eigenvalue-minimisations : 1528 + total energy-change (2. order) :-0.2226484E-05 (-0.1499766E-05) + number of electron 761.9999997 magnetization 0.0000001 + augmentation part -16.2746376 magnetization 0.0006699 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55085.10037533 + -Hartree energ DENC = -10743.23517421 + -exchange EXHF = 2069.72567681 + -V(xc)+E(xc) XCENC = 1528.43369080 + PAW double counting = 61083.47837053 -60475.44510950 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.70088790 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.73085080 eV + + energy without entropy = -1020.73085080 energy(sigma->0) = -1020.73085080 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 20) --------------------------------------- + + + POTLOK: cpu time 0.2770: real time 0.2954 + SETDIJ: cpu time 3.7192: real time 3.7208 + EDDAV: cpu time 25.2934: real time 25.3110 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0760: real time 0.0760 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.3677: real time 29.4054 + + eigenvalue-minimisations : 1496 + total energy-change (2. order) :-0.2038460E-05 (-0.1288153E-05) + number of electron 761.9999997 magnetization 0.0000001 + augmentation part -16.2745637 magnetization 0.0006103 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55085.10037533 + -Hartree energ DENC = -10743.23759133 + -exchange EXHF = 2069.72572446 + -V(xc)+E(xc) XCENC = 1528.43377414 + PAW double counting = 61083.48447257 -60475.45178789 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.69802747 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.73085284 eV + + energy without entropy = -1020.73085284 energy(sigma->0) = -1020.73085284 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 21) --------------------------------------- + + + POTLOK: cpu time 0.2806: real time 0.2955 + SETDIJ: cpu time 3.7186: real time 3.7205 + EDDAV: cpu time 25.2911: real time 25.3082 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0764: real time 0.0764 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.3688: real time 29.4029 + + eigenvalue-minimisations : 1472 + total energy-change (2. order) :-0.1893918E-05 (-0.1133745E-05) + number of electron 761.9999997 magnetization 0.0000001 + augmentation part -16.2745292 magnetization 0.0005554 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55085.10037533 + -Hartree energ DENC = -10743.23932210 + -exchange EXHF = 2069.72563329 + -V(xc)+E(xc) XCENC = 1528.43383066 + PAW double counting = 61083.48946960 -60475.45728857 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.69576029 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.73085473 eV + + energy without entropy = -1020.73085473 energy(sigma->0) = -1020.73085473 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 22) --------------------------------------- + + + POTLOK: cpu time 0.2777: real time 0.2949 + SETDIJ: cpu time 3.7520: real time 3.7538 + EDDAV: cpu time 25.2973: real time 25.3148 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.4062: real time 29.4429 + + eigenvalue-minimisations : 1472 + total energy-change (2. order) :-0.1780797E-05 (-0.1026922E-05) + number of electron 761.9999997 magnetization 0.0000001 + augmentation part -16.2744817 magnetization 0.0005092 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55085.10037533 + -Hartree energ DENC = -10743.24056081 + -exchange EXHF = 2069.72568367 + -V(xc)+E(xc) XCENC = 1528.43388309 + PAW double counting = 61083.49518497 -60475.46338214 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.69424796 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.73085652 eV + + energy without entropy = -1020.73085652 energy(sigma->0) = -1020.73085652 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 23) --------------------------------------- + + + POTLOK: cpu time 0.2943: real time 0.2944 + SETDIJ: cpu time 3.7205: real time 3.7225 + EDDAV: cpu time 25.2759: real time 25.2929 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0763: real time 0.0763 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 29.3689: real time 29.3880 + + eigenvalue-minimisations : 1400 + total energy-change (2. order) :-0.1676894E-05 (-0.9362295E-06) + number of electron 761.9999997 magnetization 0.0000001 + augmentation part -16.2744623 magnetization 0.0004763 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55085.10037533 + -Hartree energ DENC = -10743.24146480 + -exchange EXHF = 2069.72565788 + -V(xc)+E(xc) XCENC = 1528.43391832 + PAW double counting = 61083.49951049 -60475.46804230 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.69302044 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.73085819 eV + + energy without entropy = -1020.73085819 energy(sigma->0) = -1020.73085819 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 24) --------------------------------------- + + + POTLOK: cpu time 0.2779: real time 0.2947 + SETDIJ: cpu time 3.7198: real time 3.7215 + EDDAV: cpu time 25.1596: real time 25.1776 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0773: real time 0.0773 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 29.2365: real time 29.2730 + + eigenvalue-minimisations : 1360 + total energy-change (2. order) :-0.1591623E-05 (-0.8744406E-06) + number of electron 761.9999997 magnetization 0.0000001 + augmentation part -16.2744438 magnetization 0.0004369 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55085.10037533 + -Hartree energ DENC = -10743.24219970 + -exchange EXHF = 2069.72568654 + -V(xc)+E(xc) XCENC = 1528.43394684 + PAW double counting = 61083.50317613 -60475.47196119 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.69209106 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.73085978 eV + + energy without entropy = -1020.73085978 energy(sigma->0) = -1020.73085978 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 25) --------------------------------------- + + + POTLOK: cpu time 0.2944: real time 0.2949 + SETDIJ: cpu time 3.7230: real time 3.7243 + EDDAV: cpu time 25.2550: real time 25.2747 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0775: real time 0.0776 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.3518: real time 29.3733 + + eigenvalue-minimisations : 1384 + total energy-change (2. order) :-0.1519905E-05 (-0.8236618E-06) + number of electron 761.9999997 magnetization 0.0000001 + augmentation part -16.2744358 magnetization 0.0004145 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55085.10037533 + -Hartree energ DENC = -10743.24276550 + -exchange EXHF = 2069.72568519 + -V(xc)+E(xc) XCENC = 1528.43395946 + PAW double counting = 61083.50548627 -60475.47446087 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.69134852 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.73086130 eV + + energy without entropy = -1020.73086130 energy(sigma->0) = -1020.73086130 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 26) --------------------------------------- + + + POTLOK: cpu time 0.2788: real time 0.2947 + SETDIJ: cpu time 3.7226: real time 3.7245 + EDDAV: cpu time 25.0955: real time 25.1123 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.1755: real time 29.2101 + + eigenvalue-minimisations : 1336 + total energy-change (2. order) :-0.1452828E-05 (-0.7772815E-06) + number of electron 761.9999997 magnetization 0.0000001 + augmentation part -16.2744251 magnetization 0.0003832 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55085.10037533 + -Hartree energ DENC = -10743.24318736 + -exchange EXHF = 2069.72568978 + -V(xc)+E(xc) XCENC = 1528.43397506 + PAW double counting = 61083.50710836 -60475.47622138 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.69080989 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.73086276 eV + + energy without entropy = -1020.73086276 energy(sigma->0) = -1020.73086276 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 27) --------------------------------------- + + + POTLOK: cpu time 0.2784: real time 0.3130 + SETDIJ: cpu time 3.7197: real time 3.7216 + EDDAV: cpu time 25.1836: real time 25.2024 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.2615: real time 29.3168 + + eigenvalue-minimisations : 1352 + total energy-change (2. order) :-0.1387196E-05 (-0.7375772E-06) + number of electron 761.9999997 magnetization 0.0000001 + augmentation part -16.2744161 magnetization 0.0003684 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55085.10037533 + -Hartree energ DENC = -10743.24348397 + -exchange EXHF = 2069.72569374 + -V(xc)+E(xc) XCENC = 1528.43398097 + PAW double counting = 61083.50843777 -60475.47764722 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.69042811 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.73086414 eV + + energy without entropy = -1020.73086414 energy(sigma->0) = -1020.73086414 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 28) --------------------------------------- + + + POTLOK: cpu time 0.2795: real time 0.2935 + SETDIJ: cpu time 3.7148: real time 3.7167 + EDDAV: cpu time 25.0454: real time 25.0629 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.1192: real time 29.1528 + + eigenvalue-minimisations : 1296 + total energy-change (2. order) :-0.1327828E-05 (-0.6981860E-06) + number of electron 761.9999997 magnetization 0.0000001 + augmentation part -16.2744112 magnetization 0.0003489 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55085.10037533 + -Hartree energ DENC = -10743.24370169 + -exchange EXHF = 2069.72570151 + -V(xc)+E(xc) XCENC = 1528.43399725 + PAW double counting = 61083.50931939 -60475.47861765 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.69014696 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.73086547 eV + + energy without entropy = -1020.73086547 energy(sigma->0) = -1020.73086547 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 29) --------------------------------------- + + + POTLOK: cpu time 0.2943: real time 0.2950 + SETDIJ: cpu time 3.7193: real time 3.7208 + EDDAV: cpu time 25.0022: real time 25.0206 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.0955: real time 29.1161 + + eigenvalue-minimisations : 1264 + total energy-change (2. order) :-0.1271763E-05 (-0.6659260E-06) + number of electron 761.9999997 magnetization 0.0000001 + augmentation part -16.2744088 magnetization 0.0003330 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55085.10037533 + -Hartree energ DENC = -10743.24390132 + -exchange EXHF = 2069.72571669 + -V(xc)+E(xc) XCENC = 1528.43400047 + PAW double counting = 61083.50973480 -60475.47909436 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.68990569 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.73086674 eV + + energy without entropy = -1020.73086674 energy(sigma->0) = -1020.73086674 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 30) --------------------------------------- + + + POTLOK: cpu time 0.2939: real time 0.2946 + SETDIJ: cpu time 3.7520: real time 3.7535 + EDDAV: cpu time 25.0955: real time 25.1127 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0764: real time 0.0764 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.2199: real time 29.2393 + + eigenvalue-minimisations : 1304 + total energy-change (2. order) :-0.1221606E-05 (-0.6364945E-06) + number of electron 761.9999997 magnetization 0.0000001 + augmentation part -16.2744072 magnetization 0.0003190 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55085.10037533 + -Hartree energ DENC = -10743.24407814 + 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see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 32) --------------------------------------- + + + POTLOK: cpu time 0.2948: real time 0.2949 + SETDIJ: cpu time 3.7152: real time 3.7171 + EDDAV: cpu time 25.0561: real time 25.0721 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.1456: real time 29.1636 + + eigenvalue-minimisations : 1288 + total energy-change (2. order) :-0.1131873E-05 (-0.5896838E-06) + number of electron 761.9999997 magnetization 0.0000001 + augmentation part -16.2744004 magnetization 0.0002959 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55085.10037533 + -Hartree 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9.45659 9.39432 -0.101990 -0.035198 0.052279 + ----------------------------------------------------------------------------------- + total drift: 0.006276 -0.094505 -0.011946 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -1020.73087436 eV + + energy without entropy= -1020.73087436 energy(sigma->0) = -1020.73087436 + + d Force = 0.4055859E+00[ 0.192E+00, 0.619E+00] d Energy = 0.4055944E+00-0.854E-05 + d Force = 0.1664004E+02[ 0.123E+02, 0.209E+02] d Ewald = 0.1663440E+02 0.563E-02 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9860: real time 3.9879 + + +-------------------------------------------------------------------------------------------------------- + + + Conjugate gradient step on ions: + trial-energy change: -0.405594 1 .order -0.405586 -0.619247 -0.191925 + (g-gl).g = 0.639E+00 g.g = 0.675E+00 gl.gl = 0.126E+01 + g(Force) = 0.675E+00 g(Stress)= 0.000E+00 ortho = 0.343E-02 + gamma = 0.50814 + trial = 0.91439 + opt step = 1.32507 (harmonic = 1.32507) maximal distance =0.07014609 + next E = -1020.773966 (d E = -0.44869) + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0382: real time 0.0676 + FEWALD: cpu time 0.0055: real time 0.0057 + + real space projection operators: + total allocation : 64554.38 KBytes + max/ min on nodes : 4814.06 3679.94 + + ORTHCH: cpu time 0.2157: real time 0.2157 + LOOP+: cpu time 1159.5990: real time 1160.8252 + + +--------------------------------------- Ionic step 20 ------------------------------------------- + + + + +--------------------------------------- Iteration 20( 1) --------------------------------------- + + + POTLOK: cpu time 0.2693: real time 0.2693 + SETDIJ: cpu time 3.7075: real time 3.7094 + EDDAV: cpu time 26.0548: real time 26.0740 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0804: real time 0.0804 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 30.1144: real time 30.1355 + + eigenvalue-minimisations : 1888 + total energy-change (2. order) : 0.6795933E+00 (-0.4307923E+01) + number of electron 761.9999997 magnetization 0.0000001 + augmentation part -16.3012943 magnetization 0.0012009 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55089.78299744 + -Hartree energ DENC = -10738.95841705 + -exchange EXHF = 2069.58094065 + -V(xc)+E(xc) XCENC = 1528.39072167 + PAW double counting = 61083.50876463 -60475.47830524 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4691.42494532 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.05128011 eV + + energy without entropy = -1020.05128011 energy(sigma->0) = -1020.05128011 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 20( 2) --------------------------------------- + + + POTLOK: cpu time 0.2984: real time 0.3163 + SETDIJ: cpu time 3.7163: real time 3.7176 + EDDAV: cpu time 27.3417: real time 27.3615 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0783: real time 0.0783 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.4365: real time 31.4755 + + eigenvalue-minimisations : 2992 + total energy-change (2. order) :-0.6790904E+00 (-0.3016933E+00) + number of electron 761.9999997 magnetization 0.0000001 + augmentation part -16.2822919 magnetization 0.0021541 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55089.78299744 + -Hartree energ DENC = -10737.68193574 + -exchange EXHF = 2069.54119002 + -V(xc)+E(xc) XCENC = 1528.33522716 + PAW double counting = 61087.77663866 -60479.69514462 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4693.33630657 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.73037052 eV + + energy without entropy = -1020.73037052 energy(sigma->0) = -1020.73037052 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 20( 3) --------------------------------------- + + + POTLOK: cpu time 0.2813: real time 0.2942 + SETDIJ: cpu time 3.7167: real time 3.7187 + EDDAV: cpu time 27.7223: real time 27.7420 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0761: real time 0.0761 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.7987: real time 31.8332 + + eigenvalue-minimisations : 3288 + total energy-change (2. order) :-0.4573010E-01 (-0.2699576E-01) + number of electron 761.9999997 magnetization 0.0000001 + augmentation part -16.2683443 magnetization 0.0025614 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55089.78299744 + -Hartree energ DENC = -10738.45611411 + -exchange EXHF = 2069.78900831 + -V(xc)+E(xc) XCENC = 1528.38061351 + PAW double counting = 61082.64341278 -60474.55808041 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.90490127 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.77610061 eV + + energy without entropy = -1020.77610061 energy(sigma->0) = -1020.77610061 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 20( 4) --------------------------------------- + + + POTLOK: cpu time 0.2778: real time 0.2957 + SETDIJ: cpu time 3.7154: real time 3.7172 + EDDAV: cpu time 28.0851: real time 28.1044 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0779: real time 0.0780 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.1584: real time 32.1974 + + eigenvalue-minimisations : 3520 + total energy-change (2. order) : 0.3203329E-02 (-0.5922053E-02) + number of electron 761.9999997 magnetization 0.0000001 + augmentation part -16.2668042 magnetization 0.0014968 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55089.78299744 + -Hartree energ DENC = -10738.84649721 + -exchange EXHF = 2069.71453428 + -V(xc)+E(xc) XCENC = 1528.39522256 + PAW double counting = 61077.66246714 -60469.60924233 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.41934230 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.77289729 eV + + energy without entropy = -1020.77289729 energy(sigma->0) = -1020.77289729 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 20( 5) --------------------------------------- + + + POTLOK: cpu time 0.2828: real time 0.2954 + SETDIJ: cpu time 3.7150: real time 3.7168 + EDDAV: cpu time 27.7803: real time 27.7986 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.8578: real time 31.8906 + + eigenvalue-minimisations : 3312 + total energy-change (2. order) :-0.9444659E-03 (-0.2454184E-02) + number of electron 761.9999997 magnetization 0.0000001 + augmentation part -16.2687330 magnetization 0.0005233 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55089.78299744 + -Hartree energ DENC = -10738.92609716 + -exchange EXHF = 2069.68516032 + -V(xc)+E(xc) XCENC = 1528.39401570 + PAW double counting = 61074.64967319 -60466.62526569 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.28128867 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.77384175 eV + + energy without entropy = -1020.77384175 energy(sigma->0) = -1020.77384175 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 20( 6) --------------------------------------- + + + POTLOK: cpu time 0.2941: real time 0.2942 + SETDIJ: cpu time 3.7145: real time 3.7164 + EDDAV: cpu time 28.2233: real time 28.2428 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.3118: real time 32.3332 + + eigenvalue-minimisations : 3640 + total energy-change (2. order) :-0.1506662E-03 (-0.8770368E-03) + number of electron 761.9999997 magnetization 0.0000001 + augmentation part -16.2676925 magnetization 0.0000420 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55089.78299744 + -Hartree energ DENC = -10739.03944874 + -exchange EXHF = 2069.71241842 + -V(xc)+E(xc) XCENC = 1528.39917506 + PAW double counting = 61072.55104579 -60464.53862494 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.18851857 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.77399242 eV + + energy without entropy = -1020.77399242 energy(sigma->0) = -1020.77399242 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 20( 7) --------------------------------------- + + + POTLOK: cpu time 0.2770: real time 0.2941 + SETDIJ: cpu time 3.7105: real time 3.7122 + EDDAV: cpu time 28.1826: real time 28.2032 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0770: real time 0.0770 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.2494: real time 32.2888 + + eigenvalue-minimisations : 3600 + total energy-change (2. order) :-0.2488684E-03 (-0.3523473E-03) + number of electron 761.9999996 magnetization 0.0000001 + augmentation part -16.2678505 magnetization 0.0000907 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55089.78299744 + -Hartree energ DENC = -10739.04923209 + -exchange EXHF = 2069.69363765 + -V(xc)+E(xc) XCENC = 1528.39798184 + PAW double counting = 61071.27369055 -60463.27133656 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.14894324 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.77424129 eV + + energy without entropy = -1020.77424129 energy(sigma->0) = -1020.77424129 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 20( 8) --------------------------------------- + + + POTLOK: cpu time 0.2776: real time 0.2949 + SETDIJ: cpu time 3.7390: real time 3.7404 + EDDAV: cpu time 28.2633: real time 28.2843 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0765: real time 0.0765 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.3585: real time 32.3982 + + eigenvalue-minimisations : 3664 + total energy-change (2. order) :-0.8349313E-04 (-0.1281325E-03) + number of electron 761.9999996 magnetization 0.0000001 + augmentation part -16.2675022 magnetization 0.0001086 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55089.78299744 + -Hartree energ DENC = -10739.08156274 + -exchange EXHF = 2069.70080448 + -V(xc)+E(xc) XCENC = 1528.39954070 + PAW double counting = 61070.46084996 -60462.46359464 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.12032311 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.77432478 eV + + energy without entropy = -1020.77432478 energy(sigma->0) = -1020.77432478 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 20( 9) --------------------------------------- + + + POTLOK: cpu time 0.2806: real time 0.2953 + SETDIJ: cpu time 3.7180: real time 3.7199 + EDDAV: cpu time 28.1157: real time 28.1356 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0762: real time 0.0762 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.1927: real time 32.2291 + + eigenvalue-minimisations : 3584 + total energy-change (2. order) :-0.4486556E-04 (-0.5856999E-04) + number of electron 761.9999996 magnetization 0.0000001 + augmentation part -16.2675878 magnetization 0.0000238 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55089.78299744 + -Hartree energ DENC = -10739.07751402 + -exchange EXHF = 2069.69378582 + -V(xc)+E(xc) XCENC = 1528.39907270 + PAW double counting = 61069.94847592 -60461.95527620 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.11287442 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.77436965 eV + + energy without entropy = -1020.77436965 energy(sigma->0) = -1020.77436965 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 20( 10) --------------------------------------- + + + POTLOK: cpu time 0.2806: real time 0.2948 + SETDIJ: cpu time 3.7158: real time 3.7178 + EDDAV: cpu time 28.2701: real time 28.2906 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.3461: real time 32.3828 + + eigenvalue-minimisations : 3696 + total energy-change (2. order) :-0.1812263E-04 (-0.2467077E-04) + number of electron 761.9999996 magnetization 0.0000001 + augmentation part -16.2670967 magnetization -0.0000995 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55089.78299744 + -Hartree energ DENC = -10739.09022341 + -exchange EXHF = 2069.69899754 + -V(xc)+E(xc) XCENC = 1528.40006248 + PAW double counting = 61069.64705288 -60461.65623669 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.10400112 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.77438777 eV + + energy without entropy = -1020.77438777 energy(sigma->0) = -1020.77438777 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 20( 11) --------------------------------------- + + + POTLOK: cpu time 0.2933: real time 0.2939 + SETDIJ: cpu time 3.7158: real time 3.7172 + EDDAV: cpu time 28.1940: real time 28.2162 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 32.2825: real time 32.3067 + + eigenvalue-minimisations : 3608 + total energy-change (2. order) :-0.9813021E-05 (-0.1174612E-04) + number of electron 761.9999996 magnetization 0.0000001 + augmentation part -16.2669901 magnetization -0.0002404 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55089.78299744 + -Hartree energ DENC = -10739.08820829 + -exchange EXHF = 2069.69501332 + -V(xc)+E(xc) XCENC = 1528.39974563 + PAW double counting = 61069.44840553 -60461.46020484 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.09910949 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.77439758 eV + + energy without entropy = -1020.77439758 energy(sigma->0) = -1020.77439758 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 20( 12) --------------------------------------- + + + POTLOK: cpu time 0.2769: real time 0.2934 + SETDIJ: cpu time 3.7235: real time 3.7254 + EDDAV: cpu time 26.8113: real time 26.8304 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0783: real time 0.0787 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.8920: real time 30.9300 + + eigenvalue-minimisations : 2656 + total energy-change (2. order) :-0.4756451E-05 (-0.5624627E-05) + number of electron 761.9999996 magnetization 0.0000001 + augmentation part -16.2666877 magnetization -0.0003549 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55089.78299744 + -Hartree energ DENC = -10739.09722641 + -exchange EXHF = 2069.69823919 + -V(xc)+E(xc) XCENC = 1528.40030453 + PAW double counting = 61069.35823849 -60461.37188561 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.09203308 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.77440234 eV + + energy without entropy = -1020.77440234 energy(sigma->0) = -1020.77440234 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 20( 13) --------------------------------------- + + + POTLOK: cpu time 0.2946: real time 0.2947 + SETDIJ: cpu time 3.7157: real time 3.7174 + EDDAV: cpu time 27.3072: real time 27.3245 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.3962: real time 31.4153 + + eigenvalue-minimisations : 2928 + total energy-change (2. order) :-0.3187908E-05 (-0.3368938E-05) + number of electron 761.9999996 magnetization 0.0000001 + augmentation part -16.2665592 magnetization -0.0004260 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55089.78299744 + -Hartree energ DENC = -10739.10437135 + -exchange EXHF = 2069.69753077 + -V(xc)+E(xc) XCENC = 1528.40053196 + PAW double counting = 61069.28280577 -60461.29811321 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.08275004 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.77440553 eV + + energy without entropy = -1020.77440553 energy(sigma->0) = -1020.77440553 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 20( 14) --------------------------------------- + + + POTLOK: cpu time 0.2808: real time 0.2952 + SETDIJ: cpu time 3.6932: real time 3.6951 + EDDAV: cpu time 26.6906: real time 26.7090 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.7440: real time 30.7787 + + eigenvalue-minimisations : 2392 + total energy-change (2. order) :-0.2065539E-05 (-0.1889553E-05) + number of electron 761.9999996 magnetization 0.0000001 + augmentation part -16.2665084 magnetization -0.0004774 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55089.78299744 + -Hartree energ DENC = -10739.10462021 + -exchange EXHF = 2069.69657918 + -V(xc)+E(xc) XCENC = 1528.40046839 + PAW double counting = 61069.26932076 -60461.28592998 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.08018628 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.77440759 eV + + energy without entropy = -1020.77440759 energy(sigma->0) = -1020.77440759 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 20( 15) --------------------------------------- + + + POTLOK: cpu time 0.2779: real time 0.2951 + SETDIJ: cpu time 3.7127: real time 3.7144 + EDDAV: cpu time 25.5381: real time 25.5551 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0765: real time 0.0765 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.6074: real time 29.6434 + + eigenvalue-minimisations : 1552 + total energy-change (2. order) :-0.1486530E-05 (-0.1150399E-05) + number of electron 761.9999996 magnetization 0.0000001 + augmentation part -16.2664513 magnetization -0.0005295 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55089.78299744 + -Hartree energ DENC = -10739.10710932 + -exchange EXHF = 2069.69705265 + -V(xc)+E(xc) XCENC = 1528.40056100 + PAW double counting = 61069.25785460 -60461.27526323 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.07746533 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.77440908 eV + + energy without entropy = -1020.77440908 energy(sigma->0) = -1020.77440908 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 20( 16) --------------------------------------- + + + POTLOK: cpu time 0.2781: real time 0.2961 + SETDIJ: cpu time 3.7153: real time 3.7167 + EDDAV: cpu time 25.1830: real time 25.2017 + DOS: cpu time 0.0014: real time 0.0013 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.2556: real time 29.2936 + + eigenvalue-minimisations : 1448 + total energy-change (2. order) :-0.1339007E-05 (-0.9289597E-06) + number of electron 761.9999996 magnetization 0.0000001 + augmentation part -16.2663476 magnetization -0.0005758 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55089.78299744 + -Hartree energ DENC = -10739.10996160 + -exchange EXHF = 2069.69737057 + -V(xc)+E(xc) XCENC = 1528.40070211 + PAW double counting = 61069.25585180 -60461.27385974 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.07447412 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.77441042 eV + + energy without entropy = -1020.77441042 energy(sigma->0) = -1020.77441042 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 20( 17) --------------------------------------- + + + POTLOK: cpu time 0.2776: real time 0.2931 + SETDIJ: cpu time 3.7371: real time 3.7390 + EDDAV: cpu time 25.3865: real time 25.4045 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0764: real time 0.0764 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.4796: real time 29.5150 + + eigenvalue-minimisations : 1464 + total energy-change (2. order) :-0.1252854E-05 (-0.8108020E-06) + number of electron 761.9999996 magnetization 0.0000001 + augmentation part -16.2663188 magnetization -0.0006070 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55089.78299744 + -Hartree energ DENC = -10739.11247953 + -exchange EXHF = 2069.69727882 + -V(xc)+E(xc) XCENC = 1528.40079691 + PAW double counting = 61069.25360711 -60461.27220876 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.07136678 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.77441167 eV + + energy without entropy = -1020.77441167 energy(sigma->0) = -1020.77441167 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 20( 18) --------------------------------------- + + + POTLOK: cpu time 0.2954: real time 0.2962 + SETDIJ: cpu time 3.7200: real time 3.7214 + EDDAV: cpu time 25.3360: real time 25.3548 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0009: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.4309: real time 29.4519 + + eigenvalue-minimisations : 1400 + total energy-change (2. order) :-0.1172506E-05 (-0.7062656E-06) + number of electron 761.9999996 magnetization 0.0000001 + augmentation part -16.2662818 magnetization -0.0006331 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55089.78299744 + -Hartree energ DENC = -10739.11426155 + -exchange EXHF = 2069.69732364 + -V(xc)+E(xc) XCENC = 1528.40087568 + PAW double counting = 61069.25472507 -60461.27373537 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.06930087 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.77441284 eV + + energy without entropy = -1020.77441284 energy(sigma->0) = -1020.77441284 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 20( 19) --------------------------------------- + + + POTLOK: cpu time 0.2821: real time 0.2953 + SETDIJ: cpu time 3.7126: real time 3.7144 + EDDAV: cpu time 25.0871: real time 25.1036 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0920: real time 0.0920 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 29.1762: real time 29.2076 + + eigenvalue-minimisations : 1352 + total energy-change (2. order) :-0.1108509E-05 (-0.6410186E-06) + number of electron 761.9999996 magnetization 0.0000001 + augmentation part -16.2662637 magnetization -0.0006679 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55089.78299744 + -Hartree energ DENC = -10739.11554608 + -exchange EXHF = 2069.69728246 + -V(xc)+E(xc) XCENC = 1528.40092090 + PAW double counting = 61069.25559720 -60461.27493731 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.06769168 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.77441395 eV + + energy without entropy = -1020.77441395 energy(sigma->0) = -1020.77441395 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 20( 20) --------------------------------------- + + + POTLOK: cpu time 0.2776: real time 0.2945 + SETDIJ: cpu time 3.7163: real time 3.7181 + EDDAV: cpu time 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-0.026192 0.002016 0.001320 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -1020.77441698 eV + + energy without entropy= -1020.77441698 energy(sigma->0) = -1020.77441698 + + d Force = 0.4349954E-01[ 0.799E-03, 0.862E-01] d Energy = 0.4354261E-01-0.431E-04 + d Force = 0.4683113E+01[ 0.382E+01, 0.554E+01] d Ewald = 0.4682622E+01 0.491E-03 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9869: real time 3.9887 + + +-------------------------------------------------------------------------------------------------------- + + + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0275: real time 0.0778 + FEWALD: cpu time 0.0045: real time 0.0045 + + real space projection operators: + total allocation : 64521.81 KBytes + max/ min on nodes : 4818.12 3674.38 + + ORTHCH: cpu time 0.2128: real time 0.2128 + LOOP+: cpu time 745.0662: real time 745.8939 + + +--------------------------------------- Ionic step 21 ------------------------------------------- + + + + +--------------------------------------- Iteration 21( 1) --------------------------------------- + + + POTLOK: cpu time 0.2670: real time 0.2671 + SETDIJ: cpu time 3.7139: real time 3.7157 + EDDAV: cpu time 25.8264: real time 25.8451 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.8871: real time 29.9076 + + eigenvalue-minimisations : 1920 + total energy-change (2. order) : 0.1862998E+01 (-0.1213225E+02) + number of electron 762.0000018 magnetization 0.0000000 + augmentation part -16.3243362 magnetization 0.0001960 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55089.84553642 + -Hartree energ DENC = -10739.60589911 + -exchange EXHF = 2069.31440642 + -V(xc)+E(xc) XCENC = 1528.31968173 + PAW double counting = 61069.25881301 -60461.27881748 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4689.18702377 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.91141763 eV + + energy without entropy = -1018.91141763 energy(sigma->0) = -1018.91141763 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 21( 2) --------------------------------------- + + + POTLOK: cpu time 0.2794: real time 0.2949 + SETDIJ: cpu time 3.6976: real time 3.6994 + EDDAV: cpu time 27.3259: real time 27.3448 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.3816: real time 31.4178 + + eigenvalue-minimisations : 3008 + total energy-change (2. order) :-0.1932595E+01 (-0.8752835E+00) + number of electron 762.0000030 magnetization 0.0000000 + augmentation part -16.2826193 magnetization 0.0008958 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55089.84553642 + -Hartree energ DENC = -10735.94312040 + -exchange EXHF = 2069.16767754 + -V(xc)+E(xc) XCENC = 1528.16100006 + PAW double counting = 61083.49130191 -60475.40447674 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.58381628 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.84401234 eV + + energy without entropy = -1020.84401234 energy(sigma->0) = -1020.84401234 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 21( 3) --------------------------------------- + + + POTLOK: cpu time 0.2765: real time 0.2935 + SETDIJ: cpu time 3.7094: real time 3.7109 + EDDAV: cpu time 27.8183: real time 27.8370 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0767: real time 0.0768 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.8828: real time 31.9200 + + eigenvalue-minimisations : 3288 + total energy-change (2. order) :-0.1422642E+00 (-0.7928312E-01) + number of electron 762.0000038 magnetization 0.0000000 + augmentation part -16.2533614 magnetization 0.0003259 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55089.84553642 + -Hartree energ DENC = -10738.39217938 + -exchange EXHF = 2069.93285595 + -V(xc)+E(xc) XCENC = 1528.29341616 + PAW double counting = 61072.75605625 -60464.65552964 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4693.18831742 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.98627650 eV + + energy without entropy = -1020.98627650 energy(sigma->0) = -1020.98627650 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 21( 4) --------------------------------------- + + + POTLOK: cpu time 0.2789: real time 0.2956 + SETDIJ: cpu time 3.7195: real time 3.7209 + EDDAV: cpu time 28.0096: real time 28.0294 + DOS: cpu time 0.0013: real time 0.0012 + CHARGE: cpu time 0.0763: real time 0.0763 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.0864: real time 32.1242 + + eigenvalue-minimisations : 3568 + total energy-change (2. order) : 0.6993843E-02 (-0.1621041E-01) + number of electron 762.0000043 magnetization 0.0000000 + augmentation part -16.2542118 magnetization 0.0007197 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55089.84553642 + -Hartree energ DENC = -10739.60101434 + -exchange EXHF = 2069.71740953 + -V(xc)+E(xc) XCENC = 1528.33272784 + PAW double counting = 61061.00281399 -60452.96195318 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4691.73668807 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.97928266 eV + + energy without entropy = -1020.97928266 energy(sigma->0) = -1020.97928266 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 21( 5) --------------------------------------- + + + POTLOK: cpu time 0.2789: real time 0.2940 + SETDIJ: cpu time 3.7185: real time 3.7199 + EDDAV: cpu time 27.7542: real time 27.7741 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.8310: real time 31.8674 + + eigenvalue-minimisations : 3368 + total energy-change (2. order) :-0.2285239E-02 (-0.6660904E-02) + number of electron 762.0000045 magnetization 0.0000000 + augmentation part -16.2612739 magnetization 0.0012088 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55089.84553642 + -Hartree energ DENC = -10739.78549641 + -exchange EXHF = 2069.61395174 + -V(xc)+E(xc) XCENC = 1528.32894744 + PAW double counting = 61054.06449602 -60446.07738048 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4691.39350778 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.98156790 eV + + energy without entropy = -1020.98156790 energy(sigma->0) = -1020.98156790 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 21( 6) --------------------------------------- + + + POTLOK: cpu time 0.2931: real time 0.2937 + SETDIJ: cpu time 3.7174: real time 3.7187 + EDDAV: cpu time 28.1023: real time 28.1215 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0761: real time 0.0766 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.1909: real time 32.2125 + + eigenvalue-minimisations : 3640 + total energy-change (2. order) :-0.5614104E-03 (-0.2365105E-02) + number of electron 762.0000047 magnetization 0.0000000 + augmentation part -16.2591841 magnetization 0.0015465 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55089.84553642 + -Hartree energ DENC = -10740.05924000 + -exchange EXHF = 2069.69480802 + -V(xc)+E(xc) XCENC = 1528.34396606 + PAW double counting = 61048.91739007 -60440.94609164 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4691.20038340 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.98212931 eV + + energy without entropy = -1020.98212931 energy(sigma->0) = -1020.98212931 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 21( 7) --------------------------------------- + + + POTLOK: cpu time 0.2845: real time 0.2942 + SETDIJ: cpu time 3.7182: real time 3.7200 + EDDAV: cpu time 27.9777: real time 27.9973 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0762: real time 0.0763 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.0588: real time 32.0899 + + eigenvalue-minimisations : 3544 + total energy-change (2. order) :-0.6181953E-03 (-0.8938757E-03) + number of electron 762.0000048 magnetization 0.0000000 + augmentation part -16.2603268 magnetization 0.0016273 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55089.84553642 + -Hartree energ DENC = -10740.00490212 + -exchange EXHF = 2069.63387795 + -V(xc)+E(xc) XCENC = 1528.33755259 + PAW double counting = 61045.98980425 -60438.03617172 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4691.17033004 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.98274751 eV + + energy without entropy = -1020.98274751 energy(sigma->0) = -1020.98274751 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 21( 8) --------------------------------------- + + + POTLOK: cpu time 0.2802: real time 0.2945 + SETDIJ: cpu time 3.7144: real time 3.7163 + EDDAV: cpu time 28.3651: real time 28.3855 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0793: real time 0.0793 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.4411: real time 32.4776 + + eigenvalue-minimisations : 3664 + total energy-change (2. order) :-0.1966471E-03 (-0.3410510E-03) + number of electron 762.0000049 magnetization 0.0000000 + augmentation part -16.2598522 magnetization 0.0018365 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55089.84553642 + -Hartree energ DENC = -10740.09420945 + -exchange EXHF = 2069.67134505 + -V(xc)+E(xc) XCENC = 1528.34342388 + PAW double counting = 61044.01188710 -60436.06506395 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4691.11774836 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.98294415 eV + + energy without entropy = -1020.98294415 energy(sigma->0) = -1020.98294415 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 21( 9) --------------------------------------- + + + POTLOK: cpu time 0.2795: real time 0.2947 + SETDIJ: cpu time 3.7164: real time 3.7182 + EDDAV: cpu time 28.2682: real time 28.2883 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0773: real time 0.0774 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.3436: real time 32.3809 + + eigenvalue-minimisations : 3592 + total energy-change (2. order) :-0.1014223E-03 (-0.1453498E-03) + number of electron 762.0000049 magnetization 0.0000000 + augmentation part -16.2611390 magnetization 0.0018731 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55089.84553642 + -Hartree energ DENC = -10740.05095787 + -exchange EXHF = 2069.63976325 + -V(xc)+E(xc) XCENC = 1528.33964585 + PAW double counting = 61042.75053564 -60434.80901945 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4691.12043456 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.98304557 eV + + energy without entropy = -1020.98304557 energy(sigma->0) = -1020.98304557 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 21( 10) --------------------------------------- + + + POTLOK: cpu time 0.2819: real time 0.2945 + SETDIJ: cpu time 3.7187: real time 3.7200 + EDDAV: cpu time 28.4505: real time 28.4688 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0764: real time 0.0764 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.5295: real time 32.5617 + + eigenvalue-minimisations : 3696 + total energy-change (2. order) :-0.3627521E-04 (-0.6046589E-04) + number of electron 762.0000049 magnetization 0.0000000 + augmentation part -16.2604106 magnetization 0.0019230 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55089.84553642 + -Hartree energ DENC = -10740.09531763 + -exchange EXHF = 2069.66487562 + -V(xc)+E(xc) XCENC = 1528.34336324 + PAW double counting = 61042.05233818 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0.054459 + 1.36807 9.45323 9.39979 -0.011314 -0.016934 -0.037063 + ----------------------------------------------------------------------------------- + total drift: -0.001494 -0.100206 -0.045248 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -1020.98311329 eV + + energy without entropy= -1020.98311329 energy(sigma->0) = -1020.98311329 + + d Force = 0.2090364E+00[ 0.103E+00, 0.315E+00] d Energy = 0.2086963E+00 0.340E-03 + d Force = 0.6568334E-01[-0.222E+01, 0.235E+01] d Ewald = 0.6253899E-01 0.314E-02 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9959: real time 3.9977 + + +-------------------------------------------------------------------------------------------------------- + + + Conjugate gradient step on ions: + trial-energy change: -0.208696 1 .order -0.209036 -0.314734 -0.103338 + (g-gl).g = 0.309E+00 g.g = 0.315E+00 gl.gl = 0.675E+00 + g(Force) = 0.315E+00 g(Stress)= 0.000E+00 ortho = 0.195E-02 + gamma = 0.45727 + trial = 0.99653 + opt step = 1.48367 (harmonic = 1.48367) maximal distance =0.04391545 + next E = -1021.008711 (d E = -0.23429) + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0275: real time 0.0671 + FEWALD: cpu time 0.0044: real time 0.0044 + + real space projection operators: + total allocation : 64517.12 KBytes + max/ min on nodes : 4816.19 3673.62 + + ORTHCH: cpu time 0.2133: real time 0.2133 + LOOP+: cpu time 570.3328: real time 570.9430 + + +--------------------------------------- Ionic step 22 ------------------------------------------- + + + + +--------------------------------------- Iteration 22( 1) --------------------------------------- + + + POTLOK: cpu time 0.2662: real time 0.2662 + SETDIJ: cpu time 3.6996: real time 3.7017 + EDDAV: cpu time 25.9523: real time 25.9695 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.9977: real time 30.0169 + + eigenvalue-minimisations : 1904 + total energy-change (2. order) : 0.4679535E+00 (-0.2901336E+01) + number of electron 762.0000061 magnetization 0.0000000 + augmentation part -16.2774687 magnetization 0.0021503 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55088.21673030 + -Hartree energ DENC = -10741.75824860 + -exchange EXHF = 2069.56258724 + -V(xc)+E(xc) XCENC = 1528.32400043 + PAW double counting = 61040.96135641 -60433.02516279 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.47591963 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.51515924 eV + + energy without entropy = -1020.51515924 energy(sigma->0) = -1020.51515924 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 22( 2) --------------------------------------- + + + POTLOK: cpu time 0.2901: real time 0.2950 + SETDIJ: cpu time 3.7220: real time 3.7238 + EDDAV: cpu time 27.5508: real time 27.5690 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0814: real time 0.0814 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.6466: real time 31.6713 + + eigenvalue-minimisations : 3016 + total energy-change (2. order) :-0.4602678E+00 (-0.2066577E+00) + number of electron 762.0000069 magnetization 0.0000000 + augmentation part -16.2626508 magnetization 0.0024631 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55088.21673030 + -Hartree energ DENC = -10740.80143931 + -exchange EXHF = 2069.53768898 + -V(xc)+E(xc) XCENC = 1528.28761392 + PAW double counting = 61044.87835483 -60436.91025835 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4691.86361480 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.97542703 eV + + energy without entropy = -1020.97542703 energy(sigma->0) = -1020.97542703 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 22( 3) --------------------------------------- + + + POTLOK: cpu time 0.2806: real time 0.2948 + SETDIJ: cpu time 3.7198: real time 3.7218 + EDDAV: cpu time 27.8111: real time 27.8301 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.8907: real time 31.9259 + + eigenvalue-minimisations : 3288 + total energy-change (2. order) :-0.3364115E-01 (-0.1866986E-01) + number of electron 762.0000073 magnetization 0.0000000 + augmentation part -16.2558787 magnetization 0.0023690 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55088.21673030 + -Hartree energ DENC = -10741.44297863 + -exchange EXHF = 2069.70566682 + -V(xc)+E(xc) XCENC = 1528.31743616 + PAW double counting = 61042.06554957 -60434.10176124 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4691.44920856 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.00906818 eV + + energy without entropy = -1021.00906818 energy(sigma->0) = -1021.00906818 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 22( 4) --------------------------------------- + + + POTLOK: cpu time 0.2782: real time 0.2943 + SETDIJ: cpu time 3.7207: real time 3.7224 + EDDAV: cpu time 28.1256: real time 28.1423 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.2039: real time 32.2384 + + eigenvalue-minimisations : 3576 + total energy-change (2. order) : 0.1614095E-02 (-0.3873307E-02) + number of electron 762.0000075 magnetization 0.0000000 + augmentation part -16.2568974 magnetization 0.0025483 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55088.21673030 + -Hartree energ DENC = -10741.80542472 + -exchange EXHF = 2069.66118979 + -V(xc)+E(xc) XCENC = 1528.32794212 + PAW double counting = 61039.10584387 -60431.16088575 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4691.03234709 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.00745409 eV + + energy without entropy = -1021.00745409 energy(sigma->0) = -1021.00745409 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 22( 5) --------------------------------------- + + + POTLOK: cpu time 0.2805: real time 0.2950 + SETDIJ: cpu time 3.7198: real time 3.7215 + EDDAV: cpu time 27.8445: real time 27.8650 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0761: real time 0.0761 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.9231: real time 31.9598 + + eigenvalue-minimisations : 3376 + total energy-change (2. order) :-0.5466364E-03 (-0.1554985E-02) + number of electron 762.0000077 magnetization 0.0000000 + augmentation part -16.2577486 magnetization 0.0027267 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55088.21673030 + -Hartree energ DENC = -10741.89455653 + -exchange EXHF = 2069.64309727 + -V(xc)+E(xc) XCENC = 1528.32881704 + PAW double counting = 61037.32303538 -60429.39150861 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.91311295 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.00800072 eV + + energy without entropy = -1021.00800072 energy(sigma->0) = -1021.00800072 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 22( 6) --------------------------------------- + + + POTLOK: cpu time 0.2947: real time 0.2948 + SETDIJ: cpu time 3.7225: real time 3.7244 + EDDAV: cpu time 28.1391: real time 28.1598 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.2360: real time 32.2588 + + eigenvalue-minimisations : 3632 + total energy-change (2. order) :-0.1335241E-03 (-0.5610144E-03) + number of electron 762.0000078 magnetization 0.0000000 + augmentation part -16.2571585 magnetization 0.0028058 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55088.21673030 + -Hartree energ DENC = -10741.95130025 + -exchange EXHF = 2069.65211621 + -V(xc)+E(xc) XCENC = 1528.33108172 + PAW double counting = 61036.01736962 -60428.09266084 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.86096840 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.00813425 eV + + energy without entropy = -1021.00813425 energy(sigma->0) = -1021.00813425 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 22( 7) --------------------------------------- + + + POTLOK: cpu time 0.2793: real time 0.2941 + SETDIJ: cpu time 3.7208: real time 3.7229 + EDDAV: cpu time 28.0233: real time 28.0422 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0830: real time 0.0830 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.1089: real time 32.1446 + + eigenvalue-minimisations : 3552 + total energy-change (2. order) :-0.1472505E-03 (-0.2086609E-03) + number of electron 762.0000078 magnetization 0.0000000 + augmentation part -16.2572828 magnetization 0.0029282 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55088.21673030 + -Hartree energ DENC = -10741.94747180 + -exchange EXHF = 2069.64218155 + -V(xc)+E(xc) XCENC = 1528.32982019 + PAW double counting = 61035.25920282 -60427.34065204 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.84758991 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.00828150 eV + + energy without entropy = -1021.00828150 energy(sigma->0) = -1021.00828150 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 22( 8) --------------------------------------- + + + POTLOK: cpu time 0.2816: real time 0.2943 + SETDIJ: cpu time 3.7187: real time 3.7200 + EDDAV: cpu time 28.2071: real time 28.2262 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0759: real time 0.0763 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.2854: real time 32.3189 + + eigenvalue-minimisations : 3696 + total energy-change (2. order) :-0.4698291E-04 (-0.8079821E-04) + number of electron 762.0000079 magnetization 0.0000000 + augmentation part -16.2571819 magnetization 0.0029882 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55088.21673030 + -Hartree energ DENC = -10741.96858359 + -exchange EXHF = 2069.64931721 + -V(xc)+E(xc) XCENC = 1528.33100471 + PAW double counting = 61034.73304885 -60426.81749116 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.83185220 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.00832848 eV + + energy without entropy = -1021.00832848 energy(sigma->0) = -1021.00832848 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 22( 9) --------------------------------------- + + + POTLOK: cpu time 0.2790: real time 0.2957 + SETDIJ: cpu time 3.7290: real time 3.7309 + EDDAV: cpu time 28.2162: real time 28.2364 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0773: real time 0.0773 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.3036: real time 32.3426 + + eigenvalue-minimisations : 3664 + total energy-change (2. order) :-0.2441497E-04 (-0.3397389E-04) + number of electron 762.0000079 magnetization 0.0000000 + augmentation part -16.2573305 magnetization 0.0030276 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55088.21673030 + -Hartree energ DENC = -10741.96169049 + 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see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 22( 11) --------------------------------------- + + + POTLOK: cpu time 0.2948: real time 0.2955 + SETDIJ: cpu time 3.7123: real time 3.7138 + EDDAV: cpu time 27.3522: real time 27.3718 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.4385: real time 31.4603 + + eigenvalue-minimisations : 3008 + total energy-change (2. order) :-0.4606265E-05 (-0.6179265E-05) + number of electron 762.0000079 magnetization 0.0000000 + augmentation part -16.2572013 magnetization 0.0030237 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55088.21673030 + -Hartree 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-1021.00837074 eV + + energy without entropy= -1021.00837074 energy(sigma->0) = -1021.00837074 + + d Force = 0.2528518E-01[ 0.545E-04, 0.505E-01] d Energy = 0.2525745E-01 0.277E-04 + d Force =-0.1628453E+01[-0.217E+01,-0.109E+01] d Ewald =-0.1628806E+01 0.353E-03 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9682: real time 3.9702 + + +-------------------------------------------------------------------------------------------------------- + + + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0274: real time 0.0581 + FEWALD: cpu time 0.0045: real time 0.0045 + + real space projection operators: + total allocation : 64519.75 KBytes + max/ min on nodes : 4817.19 3672.62 + + ORTHCH: cpu time 0.2119: real time 0.2125 + LOOP+: cpu time 508.0161: real time 508.5110 + + +--------------------------------------- Ionic step 23 ------------------------------------------- + + + + +--------------------------------------- Iteration 23( 1) --------------------------------------- + + + POTLOK: cpu time 0.2666: real time 0.2667 + SETDIJ: cpu time 3.6887: real time 3.6903 + EDDAV: cpu time 25.9253: real time 25.9420 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0929: real time 0.0936 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.9759: real time 29.9949 + + eigenvalue-minimisations : 1928 + total energy-change (2. order) : 0.1849645E+01 (-0.1161980E+02) + number of electron 762.0000075 magnetization -0.0000001 + augmentation part -16.2994153 magnetization 0.0041015 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55077.76180349 + -Hartree energ DENC = -10751.87801495 + -exchange EXHF = 2069.30625360 + -V(xc)+E(xc) XCENC = 1528.30224530 + PAW double counting = 61033.92173078 -60426.01190187 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4689.15019252 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.15872515 eV + + energy without entropy = -1019.15872515 energy(sigma->0) = -1019.15872515 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 2) --------------------------------------- + + + POTLOK: cpu time 0.2778: real time 0.2952 + SETDIJ: cpu time 3.7224: real time 3.7243 + EDDAV: cpu time 27.4740: real time 27.4945 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.5534: real time 31.5931 + + eigenvalue-minimisations : 3048 + total energy-change (2. order) :-0.1839638E+01 (-0.8298213E+00) + number of electron 762.0000073 magnetization -0.0000000 + augmentation part -16.2675781 magnetization 0.0020306 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55077.76180349 + -Hartree energ DENC = -10748.14325984 + -exchange EXHF = 2069.12669686 + -V(xc)+E(xc) XCENC = 1528.14591682 + PAW double counting = 61052.59613168 -60444.62340148 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.45160218 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.99836362 eV + + energy without entropy = -1020.99836362 energy(sigma->0) = -1020.99836362 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 3) --------------------------------------- + + + POTLOK: cpu time 0.2778: real time 0.2976 + SETDIJ: cpu time 3.7346: real time 3.7366 + EDDAV: cpu time 27.8933: real time 27.9126 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0763: real time 0.0763 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.9841: real time 32.0252 + + eigenvalue-minimisations : 3280 + total energy-change (2. order) :-0.1305268E+00 (-0.7526605E-01) + number of electron 762.0000072 magnetization -0.0000001 + augmentation part -16.2428084 magnetization -0.0009148 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55077.76180349 + -Hartree energ DENC = -10750.86030319 + -exchange EXHF = 2069.97699833 + -V(xc)+E(xc) XCENC = 1528.28901656 + PAW double counting = 61048.24520561 -60440.25949504 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.87146720 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.12889041 eV + + energy without entropy = -1021.12889041 energy(sigma->0) = -1021.12889041 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 4) --------------------------------------- + + + POTLOK: cpu time 0.2834: real time 0.2977 + SETDIJ: cpu time 3.6930: real time 3.6949 + EDDAV: cpu time 28.1036: real time 28.1222 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0774: real time 0.0775 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.1596: real time 32.1944 + + eigenvalue-minimisations : 3568 + total energy-change (2. order) : 0.5875350E-02 (-0.1518772E-01) + number of electron 762.0000071 magnetization -0.0000000 + augmentation part -16.2451110 magnetization -0.0019381 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55077.76180349 + -Hartree energ DENC = -10752.25078001 + -exchange EXHF = 2069.75178555 + -V(xc)+E(xc) XCENC = 1528.33255344 + PAW double counting = 61040.36836574 -60432.42405287 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4691.25204142 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.12301506 eV + + energy without entropy = -1021.12301506 energy(sigma->0) = -1021.12301506 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 5) --------------------------------------- + + + POTLOK: cpu time 0.2815: real time 0.2948 + SETDIJ: cpu time 3.6967: real time 3.6978 + EDDAV: cpu time 27.8949: real time 27.9128 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0765: real time 0.0765 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.9516: real time 31.9839 + + eigenvalue-minimisations : 3440 + total energy-change (2. order) :-0.1145273E-02 (-0.6223306E-02) + number of electron 762.0000071 magnetization -0.0000001 + augmentation part -16.2558268 magnetization -0.0017327 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55077.76180349 + -Hartree energ DENC = -10752.42191928 + -exchange EXHF = 2069.60381733 + -V(xc)+E(xc) XCENC = 1528.32482577 + PAW double counting = 61035.81114697 -60427.90549746 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.88768816 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.12416033 eV + + energy without entropy = -1021.12416033 energy(sigma->0) = -1021.12416033 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 6) --------------------------------------- + + + POTLOK: cpu time 0.2946: real time 0.2954 + SETDIJ: cpu time 3.7326: real time 3.7338 + EDDAV: cpu time 28.2047: real time 28.2244 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0765: real time 0.0765 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.3105: real time 32.3322 + + eigenvalue-minimisations : 3664 + total energy-change (2. order) :-0.6651702E-03 (-0.2159580E-02) + number of electron 762.0000070 magnetization -0.0000000 + augmentation part -16.2531070 magnetization -0.0013087 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55077.76180349 + -Hartree energ DENC = -10752.66927215 + -exchange EXHF = 2069.69795392 + -V(xc)+E(xc) XCENC = 1528.34099590 + PAW double counting = 61032.24000304 -60424.33400003 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.75166069 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.12482550 eV + + energy without entropy = -1021.12482550 energy(sigma->0) = -1021.12482550 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 7) --------------------------------------- + + + POTLOK: cpu time 0.2768: real time 0.2938 + SETDIJ: cpu time 3.7176: real time 3.7194 + EDDAV: cpu time 28.0129: real time 28.0321 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0762: real time 0.0762 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.0857: real time 32.1237 + + eigenvalue-minimisations : 3592 + total energy-change (2. order) :-0.5284678E-03 (-0.8464535E-03) + number of electron 762.0000070 magnetization -0.0000000 + augmentation part -16.2546955 magnetization -0.0012646 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55077.76180349 + -Hartree energ DENC = -10752.58374633 + -exchange EXHF = 2069.62747549 + -V(xc)+E(xc) XCENC = 1528.33276139 + PAW double counting = 61030.07688939 -60422.18212638 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.74776203 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.12535397 eV + + energy without entropy = -1021.12535397 energy(sigma->0) = -1021.12535397 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 8) --------------------------------------- + + + POTLOK: cpu time 0.2806: real time 0.2951 + SETDIJ: cpu time 3.7194: real time 3.7213 + EDDAV: cpu time 28.2118: real time 28.2293 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0763: real time 0.0763 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 32.2901: real time 32.3241 + + eigenvalue-minimisations : 3680 + total energy-change (2. order) :-0.1807758E-03 (-0.3150566E-03) + number of electron 762.0000070 magnetization -0.0000000 + augmentation part -16.2527422 magnetization -0.0013218 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55077.76180349 + -Hartree energ DENC = -10752.67330003 + -exchange EXHF = 2069.67758858 + -V(xc)+E(xc) XCENC = 1528.33989228 + PAW double counting = 61028.67699904 -60420.78484616 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.71302298 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.12553475 eV + + energy without entropy = -1021.12553475 energy(sigma->0) = -1021.12553475 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 9) --------------------------------------- + + + POTLOK: cpu time 0.2776: real time 0.2952 + SETDIJ: cpu time 3.6936: real time 3.6957 + EDDAV: cpu time 28.1306: real time 28.1501 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.1811: real time 32.2203 + + eigenvalue-minimisations : 3576 + total energy-change (2. order) :-0.9461967E-04 (-0.1358403E-03) + number of electron 762.0000070 magnetization -0.0000000 + augmentation part -16.2539721 magnetization -0.0013375 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55077.76180349 + -Hartree energ DENC = -10752.62304719 + -exchange EXHF = 2069.63966798 + -V(xc)+E(xc) XCENC = 1528.33530337 + PAW double counting = 61027.67907944 -60419.79282144 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.71496604 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.12562937 eV + + energy without entropy = -1021.12562937 energy(sigma->0) = -1021.12562937 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 10) --------------------------------------- + + + POTLOK: cpu time 0.2803: real time 0.2953 + SETDIJ: cpu time 3.7185: real time 3.7199 + EDDAV: cpu time 28.2427: real time 28.2646 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0763: real time 0.0763 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.3200: real time 32.3582 + + eigenvalue-minimisations : 3696 + total energy-change (2. order) :-0.3637558E-04 (-0.5649442E-04) + number of electron 762.0000070 magnetization -0.0000000 + augmentation part -16.2531838 magnetization -0.0014297 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55077.76180349 + -Hartree energ DENC = -10752.66757286 + -exchange EXHF = 2069.66692380 + -V(xc)+E(xc) XCENC = 1528.33914791 + PAW double counting = 61027.20867272 -60419.32326458 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.70072725 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.12566574 eV + + energy without entropy = -1021.12566574 energy(sigma->0) = -1021.12566574 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 11) --------------------------------------- + + + POTLOK: cpu time 0.2947: real time 0.2948 + SETDIJ: cpu time 3.7172: real time 3.7191 + EDDAV: cpu time 28.1192: real time 28.1376 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0761: real time 0.0761 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.2093: real time 32.2296 + + eigenvalue-minimisations : 3608 + total energy-change (2. order) :-0.1910233E-04 (-0.2524304E-04) + number of electron 762.0000070 magnetization -0.0000000 + augmentation part -16.2537011 magnetization -0.0014593 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55077.76180349 + -Hartree energ DENC = -10752.64245520 + -exchange EXHF = 2069.64760106 + -V(xc)+E(xc) XCENC = 1528.33694444 + PAW double counting = 61026.77752768 -60418.89399113 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.70246621 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.12568485 eV + + energy without entropy = -1021.12568485 energy(sigma->0) = -1021.12568485 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 12) --------------------------------------- + + + POTLOK: cpu time 0.2781: real time 0.2955 + SETDIJ: cpu time 3.6895: real time 3.6913 + EDDAV: cpu time 28.2955: real time 28.3136 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0773: real time 0.0773 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.3425: real time 32.3798 + + eigenvalue-minimisations : 3608 + total energy-change (2. order) :-0.8601479E-05 (-0.1147204E-04) + number of electron 762.0000070 magnetization -0.0000000 + augmentation part -16.2532742 magnetization -0.0014893 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55077.76180349 + -Hartree energ DENC = -10752.65514774 + -exchange EXHF = 2069.65982151 + -V(xc)+E(xc) XCENC = 1528.33851315 + PAW double counting = 61026.65392691 -60418.77072883 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.70323295 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.12569345 eV + + energy without entropy = -1021.12569345 energy(sigma->0) = -1021.12569345 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 13) --------------------------------------- + + + POTLOK: cpu time 0.2945: real time 0.2951 + SETDIJ: cpu time 3.7188: real time 3.7201 + EDDAV: cpu time 27.1280: real time 27.1455 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0768: real time 0.0773 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.2200: real time 31.2399 + + eigenvalue-minimisations : 2856 + total energy-change (2. order) :-0.6060506E-05 (-0.5812213E-05) + number of electron 762.0000070 magnetization -0.0000000 + augmentation part -16.2534085 magnetization -0.0015261 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55077.76180349 + -Hartree energ DENC = -10752.64918346 + -exchange EXHF = 2069.65301772 + -V(xc)+E(xc) XCENC = 1528.33785536 + PAW double counting = 61026.48289846 -60418.60049529 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.70094681 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.12569951 eV + + energy without entropy = -1021.12569951 energy(sigma->0) = -1021.12569951 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 14) --------------------------------------- + + + POTLOK: cpu time 0.2825: real time 0.2951 + SETDIJ: cpu time 3.7156: real time 3.7174 + EDDAV: cpu time 26.8905: real time 26.9086 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0767: real time 0.0773 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 30.9673: real time 31.0004 + + eigenvalue-minimisations : 2536 + total energy-change (2. order) :-0.3813386E-05 (-0.3288915E-05) + number of electron 762.0000070 magnetization -0.0000000 + augmentation part -16.2533865 magnetization -0.0015476 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55077.76180349 + -Hartree energ DENC = -10752.64561024 + -exchange EXHF = 2069.65505818 + -V(xc)+E(xc) XCENC = 1528.33792084 + PAW double counting = 61026.46381749 -60418.58197459 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.70606950 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.12570332 eV + + energy without entropy = -1021.12570332 energy(sigma->0) = -1021.12570332 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 15) --------------------------------------- + + + POTLOK: cpu time 0.2789: real time 0.2932 + SETDIJ: cpu time 3.7216: real time 3.7235 + EDDAV: cpu time 26.7365: real time 26.7540 + DOS: cpu time 0.0013: real time 0.0012 + CHARGE: cpu time 0.0763: real time 0.0763 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.8155: real time 30.8493 + + eigenvalue-minimisations : 2376 + total energy-change (2. order) :-0.3374334E-05 (-0.2188833E-05) + number of electron 762.0000070 magnetization -0.0000000 + augmentation part -16.2532927 magnetization -0.0015573 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55077.76180349 + -Hartree energ DENC = -10752.64884953 + -exchange EXHF = 2069.65575092 + -V(xc)+E(xc) XCENC = 1528.33810835 + PAW double counting = 61026.39271241 -60418.51097380 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.70360955 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.12570670 eV + + energy without entropy = -1021.12570670 energy(sigma->0) = -1021.12570670 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 16) --------------------------------------- + + + POTLOK: cpu time 0.2782: real time 0.2951 + SETDIJ: cpu time 3.7210: real time 3.7222 + EDDAV: cpu time 25.6939: real time 25.7103 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0773: real time 0.0773 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 29.7722: real time 29.8067 + + eigenvalue-minimisations : 1664 + total energy-change (2. order) :-0.2638411E-05 (-0.1547745E-05) + number of electron 762.0000070 magnetization -0.0000000 + augmentation part -16.2532693 magnetization -0.0015564 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55077.76180349 + -Hartree energ DENC = -10752.64827815 + -exchange EXHF = 2069.65533100 + -V(xc)+E(xc) XCENC = 1528.33816222 + PAW double counting = 61026.38794408 -60418.50660522 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.70341777 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.12570933 eV + + energy without entropy = -1021.12570933 energy(sigma->0) = -1021.12570933 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 17) --------------------------------------- + + + POTLOK: cpu time 0.2798: real time 0.2946 + SETDIJ: cpu time 3.7185: real time 3.7203 + EDDAV: cpu time 25.4141: real time 25.4315 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0765: real time 0.0765 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.4909: real time 29.5249 + + eigenvalue-minimisations : 1448 + total energy-change (2. order) :-0.2544480E-05 (-0.1369149E-05) + number of electron 762.0000070 magnetization -0.0000000 + augmentation part -16.2532836 magnetization -0.0015631 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55077.76180349 + -Hartree energ DENC = -10752.64822594 + -exchange EXHF = 2069.65525793 + -V(xc)+E(xc) XCENC = 1528.33819414 + PAW double counting = 61026.37758570 -60418.49648059 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.70319763 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.12571188 eV + + energy without entropy = -1021.12571188 energy(sigma->0) = -1021.12571188 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 18) --------------------------------------- + + + POTLOK: cpu time 0.2944: real time 0.2945 + SETDIJ: cpu time 3.7232: real time 3.7251 + EDDAV: cpu time 25.2832: real time 25.3012 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0770: real time 0.0771 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.3799: real time 29.3999 + + eigenvalue-minimisations : 1408 + total energy-change (2. order) :-0.2446245E-05 (-0.1274285E-05) + number of electron 762.0000070 magnetization -0.0000000 + augmentation part -16.2532809 magnetization -0.0015624 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55077.76180349 + -Hartree energ DENC = -10752.64802439 + -exchange EXHF = 2069.65527146 + -V(xc)+E(xc) XCENC = 1528.33821011 + PAW double counting = 61026.37183589 -60418.49082069 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.70334122 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.12571432 eV + + energy without entropy = -1021.12571432 energy(sigma->0) = -1021.12571432 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 19) --------------------------------------- + + + POTLOK: cpu time 0.2777: real time 0.2936 + SETDIJ: cpu time 3.7147: real time 3.7168 + EDDAV: cpu time 25.1917: real time 25.2110 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 29.2635: real time 29.3008 + + eigenvalue-minimisations : 1400 + total energy-change (2. order) :-0.2339544E-05 (-0.1210758E-05) + number of electron 762.0000070 magnetization -0.0000000 + augmentation part -16.2532732 magnetization -0.0015854 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55077.76180349 + -Hartree energ DENC = -10752.64780221 + -exchange EXHF = 2069.65529505 + -V(xc)+E(xc) XCENC = 1528.33822636 + PAW double counting = 61026.36787444 -60418.48691372 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.70355109 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.12571666 eV + + energy without entropy = -1021.12571666 energy(sigma->0) = -1021.12571666 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 20) --------------------------------------- + + + POTLOK: cpu time 0.2770: real time 0.2945 + SETDIJ: cpu time 3.6929: real time 3.6943 + EDDAV: cpu time 25.2299: real time 25.2490 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0763: real time 0.0763 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.2783: real time 29.3163 + + eigenvalue-minimisations : 1416 + total energy-change (2. order) :-0.2237876E-05 (-0.1154403E-05) + number of electron 762.0000070 magnetization -0.0000000 + augmentation part -16.2532756 magnetization -0.0015889 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55077.76180349 + -Hartree energ DENC = -10752.64757611 + -exchange EXHF = 2069.65531471 + -V(xc)+E(xc) XCENC = 1528.33823536 + PAW double counting = 61026.36621634 -60418.48529150 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.70377220 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.12571890 eV + + energy without entropy = -1021.12571890 energy(sigma->0) = -1021.12571890 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 21) --------------------------------------- + + + POTLOK: cpu time 0.2788: real time 0.2969 + SETDIJ: cpu time 3.7141: real time 3.7161 + EDDAV: cpu time 25.1209: real time 25.1377 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.1934: real time 29.2303 + + eigenvalue-minimisations : 1368 + total energy-change (2. order) :-0.2145285E-05 (-0.1104801E-05) + number of electron 762.0000070 magnetization -0.0000000 + augmentation part -16.2532831 magnetization -0.0015937 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55077.76180349 + -Hartree energ DENC = -10752.64737403 + -exchange EXHF = 2069.65531316 + -V(xc)+E(xc) XCENC = 1528.33824142 + PAW double counting = 61026.36456753 -60418.48365984 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.70396380 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.12572105 eV + + energy without entropy = -1021.12572105 energy(sigma->0) = -1021.12572105 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 22) --------------------------------------- + + + POTLOK: cpu time 0.2786: real time 0.2944 + SETDIJ: cpu time 3.7309: real time 3.7329 + EDDAV: cpu time 25.3216: real time 25.3393 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.4097: real time 29.4453 + + eigenvalue-minimisations : 1416 + total energy-change (2. order) :-0.2053091E-05 (-0.1053999E-05) + number of electron 762.0000070 magnetization -0.0000000 + augmentation part -16.2532753 magnetization -0.0015953 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55077.76180349 + -Hartree energ DENC = -10752.64716656 + -exchange EXHF = 2069.65531182 + -V(xc)+E(xc) XCENC = 1528.33823898 + PAW double counting = 61026.36366768 -60418.48274556 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.70418397 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.12572310 eV + + energy without entropy = -1021.12572310 energy(sigma->0) = -1021.12572310 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 23) --------------------------------------- + + + POTLOK: cpu time 0.2950: real time 0.2956 + SETDIJ: cpu time 3.6996: real time 3.7010 + EDDAV: cpu time 25.1654: real time 25.1824 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0765: real time 0.0765 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.2386: real time 29.2576 + + eigenvalue-minimisations : 1344 + total energy-change (2. order) :-0.1956309E-05 (-0.1002666E-05) + number of electron 762.0000070 magnetization -0.0000000 + augmentation part -16.2532826 magnetization -0.0015976 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55077.76180349 + -Hartree energ DENC = -10752.64692881 + -exchange EXHF = 2069.65529644 + -V(xc)+E(xc) XCENC = 1528.33823911 + PAW double counting = 61026.36391710 -60418.48299445 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.70440896 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.12572506 eV + + energy without entropy = -1021.12572506 energy(sigma->0) = -1021.12572506 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 24) --------------------------------------- + + + POTLOK: cpu time 0.2804: real time 0.2951 + SETDIJ: cpu time 3.7211: real time 3.7231 + EDDAV: cpu time 25.2473: real time 25.2634 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0768: real time 0.0768 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.3277: real time 29.3605 + + eigenvalue-minimisations : 1352 + total energy-change (2. order) :-0.1870717E-05 (-0.9571249E-06) + number of electron 762.0000070 magnetization -0.0000000 + augmentation part -16.2532846 magnetization -0.0016000 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55077.76180349 + -Hartree energ DENC = -10752.64673190 + -exchange EXHF = 2069.65530097 + -V(xc)+E(xc) XCENC = 1528.33823730 + PAW double counting = 61026.36407207 -60418.48313076 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.70462911 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.12572693 eV + + energy without entropy = -1021.12572693 energy(sigma->0) = -1021.12572693 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 25) --------------------------------------- + + + POTLOK: cpu time 0.2938: real time 0.2939 + SETDIJ: cpu time 3.7210: real time 3.7228 + EDDAV: cpu time 25.0903: real time 25.1064 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.1848: real time 29.2027 + + eigenvalue-minimisations : 1320 + total energy-change (2. order) :-0.1790368E-05 (-0.9177773E-06) + number of electron 762.0000070 magnetization -0.0000000 + augmentation part -16.2532865 magnetization -0.0016050 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55077.76180349 + -Hartree energ DENC = -10752.64656523 + -exchange EXHF = 2069.65529964 + -V(xc)+E(xc) XCENC = 1528.33823493 + PAW double counting = 61026.36416694 -60418.48321061 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.70480889 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.12572872 eV + + energy without entropy = -1021.12572872 energy(sigma->0) = -1021.12572872 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 26) --------------------------------------- + + + POTLOK: cpu time 0.2801: real time 0.2956 + SETDIJ: cpu time 3.6910: real time 3.6924 + EDDAV: cpu time 25.0064: real time 25.0226 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0762: real time 0.0762 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.0558: real time 29.0889 + + eigenvalue-minimisations : 1288 + total energy-change (2. order) :-0.1713290E-05 (-0.8780756E-06) + number of electron 762.0000070 magnetization -0.0000000 + augmentation part -16.2532887 magnetization -0.0016064 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55077.76180349 + -Hartree energ DENC = -10752.64642737 + -exchange EXHF = 2069.65530381 + -V(xc)+E(xc) XCENC = 1528.33823126 + PAW double counting = 61026.36466965 -60418.48369709 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.70496519 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.12573043 eV + + energy without entropy = -1021.12573043 energy(sigma->0) = -1021.12573043 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 27) --------------------------------------- + + + POTLOK: cpu time 0.2774: real time 0.2962 + SETDIJ: cpu time 3.7168: real time 3.7181 + EDDAV: cpu time 25.0489: real time 25.0663 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0769: real time 0.0769 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 29.1223: real time 29.1598 + + eigenvalue-minimisations : 1304 + total energy-change (2. order) :-0.1641822E-05 (-0.8409116E-06) + number of electron 762.0000070 magnetization -0.0000000 + augmentation part -16.2532934 magnetization -0.0016082 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55077.76180349 + -Hartree energ DENC = -10752.64632472 + -exchange EXHF = 2069.65530449 + -V(xc)+E(xc) XCENC = 1528.33822901 + PAW double counting = 61026.36507295 -60418.48408664 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.70508167 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.12573207 eV + + energy without entropy = -1021.12573207 energy(sigma->0) = -1021.12573207 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 28) --------------------------------------- + + + POTLOK: cpu time 0.2787: real time 0.2953 + SETDIJ: cpu time 3.7194: real time 3.7208 + EDDAV: cpu time 25.1357: real time 25.1521 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0762: real time 0.0763 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.2120: real time 29.2464 + + eigenvalue-minimisations : 1312 + total energy-change (2. order) :-0.1572251E-05 (-0.8058041E-06) + number of electron 762.0000070 magnetization -0.0000000 + augmentation part -16.2532919 magnetization -0.0016065 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55077.76180349 + -Hartree energ DENC = -10752.64624200 + -exchange EXHF = 2069.65530912 + -V(xc)+E(xc) XCENC = 1528.33822534 + PAW double counting = 61026.36563741 -60418.48463023 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.70518779 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.12573365 eV + + energy without entropy = -1021.12573365 energy(sigma->0) = -1021.12573365 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 29) --------------------------------------- + + + POTLOK: cpu time 0.2938: real time 0.2940 + SETDIJ: cpu time 3.6945: real time 3.6963 + EDDAV: cpu time 25.1013: real time 25.1183 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0762: real time 0.0762 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.1680: real time 29.1870 + + eigenvalue-minimisations : 1296 + total energy-change (2. order) :-0.1504910E-05 (-0.7724368E-06) + number of electron 762.0000070 magnetization -0.0000000 + augmentation part -16.2532940 magnetization -0.0016099 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55077.76180349 + -Hartree energ DENC = -10752.64616662 + -exchange EXHF = 2069.65530618 + -V(xc)+E(xc) XCENC = 1528.33822419 + PAW double counting = 61026.36622235 -60418.48520471 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.70527105 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.12573515 eV + + energy without entropy = -1021.12573515 energy(sigma->0) = -1021.12573515 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 30) --------------------------------------- + + + POTLOK: cpu time 0.2962: real time 0.2963 + SETDIJ: cpu time 3.7157: real time 3.7177 + EDDAV: cpu time 25.0785: real time 25.0974 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0765: real time 0.0765 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.1689: real time 29.1900 + + eigenvalue-minimisations : 1288 + total energy-change (2. order) :-0.1440519E-05 (-0.7382483E-06) + number of electron 762.0000070 magnetization -0.0000000 + augmentation part -16.2532955 magnetization -0.0016113 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55077.76180349 + -Hartree energ DENC = -10752.64610340 + -exchange EXHF = 2069.65530735 + -V(xc)+E(xc) XCENC = 1528.33822046 + PAW double counting = 61026.36689240 -60418.48586097 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.70534694 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.12573659 eV + + energy without entropy = -1021.12573659 energy(sigma->0) = -1021.12573659 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 31) --------------------------------------- + + + POTLOK: cpu time 0.2788: real time 0.2954 + SETDIJ: cpu time 3.7165: real time 3.7184 + EDDAV: cpu time 25.1484: real time 25.1654 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.2224: real time 29.2579 + + eigenvalue-minimisations : 1256 + total energy-change (2. order) :-0.1380141E-05 (-0.7064673E-06) + number of electron 762.0000070 magnetization -0.0000000 + augmentation part -16.2532994 magnetization -0.0016124 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55077.76180349 + -Hartree energ DENC = -10752.64605987 + -exchange EXHF = 2069.65530858 + -V(xc)+E(xc) XCENC = 1528.33821909 + PAW double counting = 61026.36741369 -60418.48637166 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.70540231 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.12573797 eV + + energy without entropy = -1021.12573797 energy(sigma->0) = -1021.12573797 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 32) --------------------------------------- + + + POTLOK: cpu time 0.2945: real time 0.2951 + SETDIJ: cpu time 3.7252: real time 3.7265 + EDDAV: cpu time 25.1370: real time 25.1546 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.2361: real time 29.2556 + + eigenvalue-minimisations : 1248 + total energy-change (2. order) :-0.1320745E-05 (-0.6765007E-06) + number of electron 762.0000070 magnetization -0.0000000 + augmentation part -16.2533002 magnetization -0.0016135 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55077.76180349 + -Hartree energ DENC = -10752.64602797 + -exchange EXHF = 2069.65531442 + -V(xc)+E(xc) XCENC = 1528.33821610 + PAW double counting = 61026.36802750 -60418.48696953 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.70545432 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.12573929 eV + + energy without entropy = -1021.12573929 energy(sigma->0) = -1021.12573929 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 33) --------------------------------------- + + + POTLOK: cpu time 0.2805: real time 0.2942 + SETDIJ: cpu time 3.7224: real time 3.7243 + EDDAV: cpu time 25.1085: real time 25.1272 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0761: real time 0.0762 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.1897: real time 29.2240 + + eigenvalue-minimisations : 1264 + total energy-change (2. order) :-0.1266980E-05 (-0.6497965E-06) + number of electron 762.0000070 magnetization -0.0000000 + augmentation part -16.2533024 magnetization -0.0016147 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55077.76180349 + -Hartree energ DENC = -10752.64600781 + -exchange EXHF = 2069.65531421 + -V(xc)+E(xc) XCENC = 1528.33821455 + PAW double counting = 61026.36845539 -60418.48738641 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.70548501 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.12574056 eV + + energy without entropy = -1021.12574056 energy(sigma->0) = -1021.12574056 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 34) --------------------------------------- + + + POTLOK: cpu time 0.2781: real time 0.2956 + SETDIJ: cpu time 3.7196: real time 3.7215 + EDDAV: cpu time 25.1564: real time 25.1733 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0770: real time 0.0770 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.2334: real time 29.2697 + + eigenvalue-minimisations : 1248 + total energy-change (2. order) :-0.1215096E-05 (-0.6239593E-06) + number of electron 762.0000070 magnetization -0.0000000 + augmentation part -16.2533032 magnetization -0.0016154 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55077.76180349 + -Hartree energ DENC = -10752.64599675 + -exchange EXHF = 2069.65531890 + -V(xc)+E(xc) XCENC = 1528.33821221 + PAW double counting = 61026.36899232 -60418.48791094 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.70551202 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.12574177 eV + + energy without entropy = -1021.12574177 energy(sigma->0) = -1021.12574177 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 35) --------------------------------------- + + + POTLOK: cpu time 0.2940: real time 0.2941 + SETDIJ: cpu time 3.7182: real time 3.7200 + EDDAV: cpu time 25.1647: real time 25.1807 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0765: real time 0.0765 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.2554: real time 29.2733 + + eigenvalue-minimisations : 1224 + total energy-change (2. order) :-0.1163813E-05 (-0.5956112E-06) + number of electron 762.0000070 magnetization -0.0000000 + augmentation part -16.2533065 magnetization -0.0016158 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55077.76180349 + -Hartree energ DENC = -10752.64598612 + -exchange EXHF = 2069.65531966 + -V(xc)+E(xc) XCENC = 1528.33821068 + PAW double counting = 61026.36942325 -60418.48833258 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.70553233 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.12574294 eV + + energy without entropy = -1021.12574294 energy(sigma->0) = -1021.12574294 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 36) --------------------------------------- + + + POTLOK: cpu time 0.2772: real time 0.2959 + SETDIJ: cpu time 3.7148: real time 3.7163 + EDDAV: cpu time 25.1444: real time 25.1616 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0761: real time 0.0761 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.2147: real time 29.2521 + + eigenvalue-minimisations : 1248 + total energy-change (2. order) :-0.1113873E-05 (-0.5711598E-06) + number of electron 762.0000070 magnetization -0.0000000 + augmentation part -16.2533066 magnetization -0.0016161 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55077.76180349 + -Hartree energ DENC = -10752.64598446 + -exchange EXHF = 2069.65532668 + -V(xc)+E(xc) XCENC = 1528.33820893 + PAW double counting = 61026.36990675 -60418.48880339 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.70555307 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.12574405 eV + + energy without entropy = -1021.12574405 energy(sigma->0) = -1021.12574405 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 37) --------------------------------------- + + + POTLOK: cpu time 0.2943: real time 0.2945 + SETDIJ: cpu time 3.7162: real time 3.7182 + EDDAV: cpu time 25.0972: real time 25.1140 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0776: real time 0.0777 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.1874: real time 29.2063 + + eigenvalue-minimisations : 1232 + total energy-change (2. order) :-0.1067024E-05 (-0.5472081E-06) + number of electron 762.0000070 magnetization -0.0000000 + augmentation part -16.2533092 magnetization -0.0016165 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55077.76180349 + -Hartree energ DENC = -10752.64598436 + -exchange EXHF = 2069.65532731 + -V(xc)+E(xc) XCENC = 1528.33820777 + PAW double counting = 61026.37030429 -60418.48919316 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.70556148 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.12574512 eV + + energy without entropy = -1021.12574512 energy(sigma->0) = -1021.12574512 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 38) --------------------------------------- + + + POTLOK: cpu time 0.2798: real time 0.2939 + SETDIJ: cpu time 3.6999: real time 3.7017 + EDDAV: cpu time 25.0721: real time 25.0895 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0773: real time 0.0774 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.1311: real time 29.1644 + + eigenvalue-minimisations : 1232 + total energy-change (2. order) :-0.1025425E-05 (-0.5267792E-06) + number of electron 762.0000070 magnetization -0.0000000 + augmentation part -16.2533093 magnetization -0.0016177 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55077.76180349 + -Hartree energ DENC = -10752.64598769 + -exchange EXHF = 2069.65533036 + -V(xc)+E(xc) XCENC = 1528.33820574 + PAW double counting = 61026.37065422 -60418.48953347 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.70556982 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.12574614 eV + + energy without entropy = -1021.12574614 energy(sigma->0) = -1021.12574614 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 39) --------------------------------------- + + + POTLOK: cpu time 0.2811: real time 0.2950 + SETDIJ: cpu time 3.7238: real time 3.7256 + EDDAV: cpu time 24.9403: real time 24.9576 + DOS: cpu time 0.0013: real time 0.0013 + -------------------------------------------- + LOOP: cpu time 28.9465: real time 28.9795 + + eigenvalue-minimisations : 1240 + total energy-change (2. order) :-0.9824944E-06 (-0.5038647E-06) + number of electron 762.0000070 magnetization -0.0000000 + augmentation part -16.2533093 magnetization -0.0016177 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55077.76180349 + -Hartree energ DENC = -10752.64598843 + -exchange EXHF = 2069.65533321 + -V(xc)+E(xc) XCENC = 1528.33820433 + PAW double counting = 61026.37107601 -60418.48994845 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.70557831 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.12574713 eV + + energy without entropy = -1021.12574713 energy(sigma->0) = -1021.12574713 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + + average (electrostatic) potential at core + the test charge radii are 1.1513 0.7215 + (the norm of the test charge is 1.0000) + 1 -73.5312 2 -73.6199 3 -73.5792 4 -73.6710 5 -73.7147 + 6 -73.6567 7 -73.6630 8 -73.6002 9 -69.8214 10 -73.6505 + 11 -73.7029 12 -73.7312 13 -73.6643 14 -73.6466 15 -73.6062 + 16 -73.6222 17 -69.8417 18 -73.5788 19 -73.6869 20 -73.5387 + 21 -73.4951 22 -73.6335 23 -73.6800 24 -73.7103 25 -73.6853 + 26 -73.6270 27 -73.7665 28 -73.7147 29 -73.7339 30 -73.7078 + 31 -73.6527 32 -73.7212 33 -61.2550 34 -61.2139 35 -61.3757 + 36 -61.2893 37 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-0.223365 0.007288 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -1021.12574713 eV + + energy without entropy= -1021.12574713 energy(sigma->0) = -1021.12574713 + + d Force = 0.1164627E+00[ 0.974E-02, 0.223E+00] d Energy = 0.1173764E+00-0.914E-03 + d Force =-0.1045528E+02[-0.124E+02,-0.851E+01] d Ewald =-0.1045493E+02-0.349E-03 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9796: real time 3.9818 + + +-------------------------------------------------------------------------------------------------------- + + + Conjugate gradient step on ions: + trial-energy change: -0.117376 1 .order -0.116463 -0.223181 -0.009744 + (g-gl).g = 0.205E+00 g.g = 0.204E+00 gl.gl = 0.315E+00 + g(Force) = 0.204E+00 g(Stress)= 0.000E+00 ortho = 0.112E-03 + gamma = 0.65220 + trial = 1.09396 + opt step = 1.14259 (harmonic = 1.14390) maximal distance =0.04225883 + next E = -1021.125964 (d E = -0.11759) + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0304: real time 0.0598 + FEWALD: cpu time 0.0063: real time 0.0064 + + real space projection operators: + total allocation : 64519.94 KBytes + max/ min on nodes : 4817.62 3672.25 + + ORTHCH: cpu time 0.2223: real time 0.2230 + LOOP+: cpu time 1247.2167: real time 1248.5070 + + +--------------------------------------- Ionic step 24 ------------------------------------------- + + + + +--------------------------------------- Iteration 24( 1) --------------------------------------- + + + POTLOK: cpu time 0.2683: real time 0.2685 + SETDIJ: cpu time 3.6918: real time 3.6938 + EDDAV: cpu time 25.8992: real time 25.9190 + DOS: cpu time 0.0063: real time 0.0070 + CHARGE: cpu time 0.0820: 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energy(sigma->0) = -1021.12208485 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 24( 2) --------------------------------------- + + + POTLOK: cpu time 0.2918: real time 0.2919 + SETDIJ: cpu time 3.6912: real time 3.6930 + EDDAV: cpu time 27.2796: real time 27.2986 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0764: real time 0.0765 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.3411: real time 31.3621 + + eigenvalue-minimisations : 3032 + total energy-change (2. order) :-0.3626104E-02 (-0.1626813E-02) + number of electron 762.0000069 magnetization -0.0000000 + augmentation part -16.2530396 magnetization -0.0017046 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55077.20657613 + -Hartree energ DENC = -10753.14908278 + -exchange EXHF = 2069.65612674 + -V(xc)+E(xc) XCENC = 1528.33890776 + PAW double counting = 61026.52046926 -60418.63914030 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.75937350 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.12571095 eV + + energy without entropy = -1021.12571095 energy(sigma->0) = -1021.12571095 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 24( 3) --------------------------------------- + + + POTLOK: cpu time 0.2785: real time 0.2936 + SETDIJ: cpu time 3.7640: real time 3.7654 + EDDAV: cpu time 27.9188: real time 27.9388 + DOS: cpu time 0.0012: real time 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0.007256 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -1021.12597386 eV + + energy without entropy= -1021.12597386 energy(sigma->0) = -1021.12597386 + + d Force = 0.2204308E-03[ 0.763E-05, 0.433E-03] d Energy = 0.2267332E-03-0.630E-05 + d Force =-0.5552234E+00[-0.559E+00,-0.551E+00] d Ewald =-0.5552274E+00 0.392E-05 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9712: real time 3.9733 + + +-------------------------------------------------------------------------------------------------------- + + + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0274: real time 0.0727 + FEWALD: cpu time 0.0045: real time 0.0045 + + real space projection operators: + total allocation : 64504.75 KBytes + max/ min on nodes : 4812.31 3674.25 + + ORTHCH: cpu time 0.2128: real time 0.2129 + LOOP+: cpu time 346.3987: real time 346.7854 + + +--------------------------------------- Ionic step 25 ------------------------------------------- + + + + +--------------------------------------- Iteration 25( 1) --------------------------------------- + + + POTLOK: cpu time 0.2670: real time 0.2670 + SETDIJ: cpu time 3.6974: real time 3.6993 + EDDAV: cpu time 25.7733: real time 25.7920 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.8176: real time 29.8382 + + eigenvalue-minimisations : 1888 + total energy-change (2. order) : 0.1090009E+01 (-0.6980100E+01) + number of electron 762.0000060 magnetization 0.0000000 + augmentation part -16.2808895 magnetization -0.0013884 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.64011769 + -Hartree energ DENC = -10759.46676528 + -exchange EXHF = 2069.44988003 + -V(xc)+E(xc) XCENC = 1528.32289938 + PAW double counting = 61026.42351889 -60418.54340267 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4689.69493437 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.03596372 eV + + energy without entropy = -1020.03596372 energy(sigma->0) = -1020.03596372 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 2) --------------------------------------- + + + POTLOK: cpu time 0.2779: real time 0.2957 + SETDIJ: cpu time 3.7256: real time 3.7277 + EDDAV: cpu time 27.3606: real time 27.3797 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0767: real time 0.0767 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.4428: real time 31.4818 + + eigenvalue-minimisations : 3008 + total energy-change (2. order) :-0.1092855E+01 (-0.4800409E+00) + number of electron 762.0000055 magnetization -0.0000000 + augmentation part -16.2579431 magnetization -0.0018431 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.64011769 + -Hartree energ DENC = -10757.30955442 + -exchange EXHF = 2069.36142796 + -V(xc)+E(xc) XCENC = 1528.22979599 + PAW double counting = 61037.68297985 -60429.75493804 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.81137006 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.12881842 eV + + energy without entropy = -1021.12881842 energy(sigma->0) = -1021.12881842 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 3) --------------------------------------- + + + POTLOK: cpu time 0.2789: real time 0.2948 + SETDIJ: cpu time 3.7188: real time 3.7207 + EDDAV: cpu time 27.9115: real time 27.9307 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0771: real time 0.0772 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.9885: real time 32.0254 + + eigenvalue-minimisations : 3304 + total energy-change (2. order) :-0.7303787E-01 (-0.4188257E-01) + number of electron 762.0000052 magnetization -0.0000000 + augmentation part -16.2429940 magnetization -0.0014496 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.64011769 + -Hartree energ DENC = -10758.97874676 + -exchange EXHF = 2069.84806012 + -V(xc)+E(xc) XCENC = 1528.31216517 + PAW double counting = 61034.85977086 -60426.92760172 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4691.78834427 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.20185629 eV + + energy without entropy = -1021.20185629 energy(sigma->0) = -1021.20185629 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 4) --------------------------------------- + + + POTLOK: cpu time 0.2818: real 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Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.19838393 eV + + energy without entropy = -1021.19838393 energy(sigma->0) = -1021.19838393 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 5) --------------------------------------- + + + POTLOK: cpu time 0.2777: real time 0.2947 + SETDIJ: cpu time 3.7209: real time 3.7225 + EDDAV: cpu time 27.9472: real time 27.9663 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.0250: real time 32.0627 + + eigenvalue-minimisations : 3392 + total energy-change (2. order) :-0.6788489E-03 (-0.3233241E-02) + number of electron 762.0000049 magnetization -0.0000000 + augmentation part -16.2501308 magnetization 0.0002012 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.64011769 + -Hartree energ DENC = -10760.01603101 + -exchange EXHF = 2069.64506900 + -V(xc)+E(xc) XCENC = 1528.33649560 + PAW double counting = 61027.53338969 -60419.65931311 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.51151325 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.19906278 eV + + energy without entropy = -1021.19906278 energy(sigma->0) = -1021.19906278 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 6) --------------------------------------- + + + POTLOK: cpu time 0.2944: real time 0.2951 + SETDIJ: cpu time 3.7191: real time 3.7207 + EDDAV: cpu time 28.1361: real time 28.1560 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0764: real time 0.0764 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.2282: real time 32.2503 + + eigenvalue-minimisations : 3632 + total energy-change (2. order) :-0.3077960E-03 (-0.1203724E-02) + number of electron 762.0000049 magnetization -0.0000000 + augmentation part -16.2491118 magnetization 0.0005908 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.64011769 + -Hartree energ DENC = -10760.19258321 + -exchange EXHF = 2069.70164197 + -V(xc)+E(xc) XCENC = 1528.34633465 + PAW double counting = 61025.39037342 -60417.51907923 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.39889847 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.19937057 eV + + energy without entropy = -1021.19937057 energy(sigma->0) = -1021.19937057 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 7) --------------------------------------- + + + POTLOK: cpu time 0.2824: real time 0.2958 + SETDIJ: cpu time 3.7176: real time 3.7195 + EDDAV: cpu time 28.2734: real time 28.2929 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.3529: real time 32.3878 + + eigenvalue-minimisations : 3616 + total energy-change (2. order) :-0.3023151E-03 (-0.4577110E-03) + number of electron 762.0000048 magnetization -0.0000000 + augmentation part -16.2501227 magnetization 0.0007248 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.64011769 + -Hartree energ DENC = -10760.14445117 + -exchange EXHF = 2069.65658827 + -V(xc)+E(xc) XCENC = 1528.34109539 + PAW double counting = 61024.09273920 -60416.22742505 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.39105983 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.19967289 eV + + energy without entropy = -1021.19967289 energy(sigma->0) = -1021.19967289 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 8) --------------------------------------- + + + POTLOK: cpu time 0.2778: real time 0.2949 + SETDIJ: cpu time 3.7217: real time 3.7240 + EDDAV: cpu time 28.1686: real time 28.1902 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0764: real time 0.0764 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.2468: real time 32.2877 + + eigenvalue-minimisations : 3664 + total energy-change (2. order) :-0.1050809E-03 (-0.1750700E-03) + number of electron 762.0000048 magnetization -0.0000000 + augmentation part -16.2492748 magnetization 0.0009210 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.64011769 + -Hartree energ DENC = -10760.20270595 + -exchange EXHF = 2069.68749123 + -V(xc)+E(xc) XCENC = 1528.34579380 + PAW double counting = 61023.28237741 -60415.41785912 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.36771564 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.19977797 eV + + energy without entropy = -1021.19977797 energy(sigma->0) = -1021.19977797 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 9) --------------------------------------- + + + POTLOK: cpu time 0.2919: real time 0.2946 + SETDIJ: cpu time 3.7292: real time 3.7307 + EDDAV: cpu time 28.0478: real time 28.0672 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0783: real time 0.0789 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.1494: real time 32.1736 + + eigenvalue-minimisations : 3536 + total energy-change (2. order) :-0.5610120E-04 (-0.7550028E-04) + number of electron 762.0000048 magnetization -0.0000000 + augmentation part -16.2501306 magnetization 0.0011551 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.64011769 + -Hartree energ DENC = -10760.15597983 + -exchange EXHF = 2069.65991450 + -V(xc)+E(xc) XCENC = 1528.34211992 + PAW double counting = 61022.65508986 -60414.79327733 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.38054148 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.19983407 eV + + energy without entropy = -1021.19983407 energy(sigma->0) = -1021.19983407 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 10) --------------------------------------- + + + POTLOK: cpu time 0.2766: real time 0.2932 + SETDIJ: cpu time 3.7200: real time 3.7221 + EDDAV: cpu time 28.2583: real time 28.2792 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0765: real time 0.0765 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.3334: real time 32.3730 + + eigenvalue-minimisations : 3696 + total energy-change (2. order) :-0.2259454E-04 (-0.3296680E-04) + number of electron 762.0000048 magnetization -0.0000000 + augmentation part -16.2495844 magnetization 0.0012810 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.64011769 + -Hartree energ DENC = -10760.18732389 + -exchange EXHF = 2069.68185420 + -V(xc)+E(xc) XCENC = 1528.34515258 + PAW double counting = 61022.37260947 -60414.51052132 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.37446802 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.19985667 eV + + energy without entropy = -1021.19985667 energy(sigma->0) = -1021.19985667 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 11) --------------------------------------- + + + POTLOK: cpu time 0.2939: real time 0.2941 + SETDIJ: cpu time 3.7225: real time 3.7245 + EDDAV: cpu time 28.1873: real time 28.2083 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.2835: real time 32.3066 + + eigenvalue-minimisations : 3624 + total energy-change (2. order) :-0.1270767E-04 (-0.1512067E-04) + number of electron 762.0000048 magnetization -0.0000000 + augmentation part -16.2499648 magnetization 0.0013998 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.64011769 + -Hartree energ DENC = -10760.16435529 + -exchange EXHF = 2069.66674243 + -V(xc)+E(xc) XCENC = 1528.34336994 + PAW double counting = 61022.09103604 -60414.22990370 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.37959910 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.19986937 eV + + energy without entropy = -1021.19986937 energy(sigma->0) = -1021.19986937 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 12) --------------------------------------- + + + POTLOK: cpu time 0.2791: real time 0.2948 + SETDIJ: cpu time 3.7486: real time 3.7501 + EDDAV: cpu time 27.3349: real time 27.3536 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0770: real time 0.0771 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.4418: real time 31.4777 + + eigenvalue-minimisations : 3008 + total energy-change (2. order) :-0.5739701E-05 (-0.7054609E-05) + number of electron 762.0000048 magnetization -0.0000000 + augmentation part -16.2497503 magnetization 0.0015140 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.64011769 + -Hartree energ DENC = -10760.17263030 + -exchange EXHF = 2069.67590102 + -V(xc)+E(xc) XCENC = 1528.34442012 + PAW double counting = 61022.02209914 -60414.16091720 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.38158820 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.19987511 eV + + energy without entropy = -1021.19987511 energy(sigma->0) = -1021.19987511 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 13) --------------------------------------- + + + POTLOK: cpu time 0.2928: real time 0.2931 + SETDIJ: cpu time 3.7126: real time 3.7144 + EDDAV: cpu time 26.8143: real time 26.8336 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0763: real time 0.0763 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.8981: real time 30.9195 + + eigenvalue-minimisations : 2648 + total energy-change (2. order) :-0.3968704E-05 (-0.3743943E-05) + number of electron 762.0000048 magnetization -0.0000000 + augmentation part -16.2497893 magnetization 0.0016087 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.64011769 + -Hartree energ DENC = -10760.17416362 + -exchange EXHF = 2069.67281272 + -V(xc)+E(xc) XCENC = 1528.34433390 + PAW double counting = 61021.89532440 -60414.03424859 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.37677820 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.19987908 eV + + energy without entropy = -1021.19987908 energy(sigma->0) = -1021.19987908 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 14) --------------------------------------- + + + POTLOK: cpu time 0.2773: real time 0.2950 + SETDIJ: cpu time 3.7242: real time 3.7262 + EDDAV: cpu time 26.6145: real time 26.6323 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.6956: real time 30.7331 + + eigenvalue-minimisations : 2456 + total energy-change (2. order) :-0.2343642E-05 (-0.2137936E-05) + number of electron 762.0000048 magnetization -0.0000000 + augmentation part -16.2499039 magnetization 0.0016669 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.64011769 + -Hartree energ DENC = -10760.16811504 + -exchange EXHF = 2069.67204772 + -V(xc)+E(xc) XCENC = 1528.34408428 + PAW double counting = 61021.88702563 -60414.02622647 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.38153786 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.19988142 eV + + energy without entropy = -1021.19988142 energy(sigma->0) = -1021.19988142 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 15) --------------------------------------- + + + POTLOK: cpu time 0.2778: real time 0.2946 + SETDIJ: cpu time 3.7176: real time 3.7189 + EDDAV: cpu time 25.8540: real time 25.8717 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0761: real time 0.0761 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.9277: real time 29.9635 + + eigenvalue-minimisations : 1904 + total energy-change (2. order) :-0.1798480E-05 (-0.1259867E-05) + number of electron 762.0000048 magnetization -0.0000000 + augmentation part -16.2498823 magnetization 0.0017172 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.64011769 + -Hartree energ DENC = -10760.16709454 + -exchange EXHF = 2069.67284715 + -V(xc)+E(xc) XCENC = 1528.34409279 + PAW double counting = 61021.84624103 -60413.98516249 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.38364747 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.19988322 eV + + energy without entropy = -1021.19988322 energy(sigma->0) = -1021.19988322 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 16) --------------------------------------- + + + POTLOK: cpu time 0.2813: real time 0.2949 + SETDIJ: cpu time 3.7128: real time 3.7142 + EDDAV: cpu time 25.2749: real time 25.2930 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.3483: real time 29.3814 + + eigenvalue-minimisations : 1464 + total energy-change (2. order) :-0.1380241E-05 (-0.8867120E-06) + number of electron 762.0000048 magnetization -0.0000000 + augmentation part -16.2498800 magnetization 0.0017709 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.64011769 + -Hartree energ DENC = -10760.16569392 + -exchange EXHF = 2069.67278792 + -V(xc)+E(xc) XCENC = 1528.34410098 + PAW double counting = 61021.83070103 -60413.96956970 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.38505123 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.19988460 eV + + energy without entropy = -1021.19988460 energy(sigma->0) = -1021.19988460 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 17) --------------------------------------- + + + POTLOK: cpu time 0.2781: real time 0.2946 + SETDIJ: cpu time 3.7123: real time 3.7141 + EDDAV: cpu time 25.2074: real time 25.2259 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0773: real time 0.0773 + MIXING: cpu time 0.0012: real time 0.0012 + -------------------------------------------- + LOOP: cpu time 29.2775: real time 29.3143 + + eigenvalue-minimisations : 1424 + total energy-change (2. order) :-0.1282205E-05 (-0.7780000E-06) + number of electron 762.0000048 magnetization -0.0000000 + augmentation part -16.2498853 magnetization 0.0017991 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.64011769 + -Hartree energ DENC = -10760.16459778 + -exchange EXHF = 2069.67273944 + -V(xc)+E(xc) XCENC = 1528.34409868 + PAW double counting = 61021.82061247 -60413.95946065 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.38611835 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.19988589 eV + + energy without entropy = -1021.19988589 energy(sigma->0) = -1021.19988589 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 18) --------------------------------------- + + + POTLOK: cpu time 0.2952: real time 0.2953 + SETDIJ: cpu time 3.7204: real time 3.7224 + EDDAV: cpu time 25.1764: real time 25.1941 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0783: real time 0.0783 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.2726: real time 29.2924 + + eigenvalue-minimisations : 1384 + total energy-change (2. order) :-0.1202061E-05 (-0.6771145E-06) + number of electron 762.0000048 magnetization -0.0000000 + augmentation part -16.2498909 magnetization 0.0018360 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.64011769 + -Hartree energ DENC = -10760.16374705 + -exchange EXHF = 2069.67273580 + -V(xc)+E(xc) XCENC = 1528.34409575 + PAW double counting = 61021.81543782 -60413.95426518 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.38698454 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.19988709 eV + + energy without entropy = -1021.19988709 energy(sigma->0) = -1021.19988709 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 19) --------------------------------------- + + + POTLOK: cpu time 0.2766: real time 0.2945 + SETDIJ: cpu time 3.7160: real time 3.7173 + EDDAV: cpu time 25.0620: real time 25.0793 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.1339: real time 29.1705 + + eigenvalue-minimisations : 1344 + total energy-change (2. order) :-0.1120623E-05 (-0.6173604E-06) + number of electron 762.0000048 magnetization -0.0000000 + augmentation part -16.2498949 magnetization 0.0018527 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.64011769 + -Hartree energ DENC = -10760.16298120 + -exchange EXHF = 2069.67272163 + -V(xc)+E(xc) XCENC = 1528.34408376 + PAW double counting = 61021.81343053 -60413.95222741 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.38775583 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.19988821 eV + + energy without entropy = -1021.19988821 energy(sigma->0) = -1021.19988821 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 20) --------------------------------------- + + + POTLOK: cpu time 0.2834: real time 0.2958 + SETDIJ: cpu time 3.7267: real time 3.7281 + EDDAV: cpu time 25.2482: real time 25.2651 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0767: real time 0.0767 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.3372: real time 29.3677 + + eigenvalue-minimisations : 1408 + total energy-change (2. order) :-0.1072665E-05 (-0.5844716E-06) + number of electron 762.0000048 magnetization -0.0000000 + augmentation part -16.2499018 magnetization 0.0018762 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.64011769 + -Hartree energ DENC = -10760.16236224 + -exchange EXHF = 2069.67271369 + -V(xc)+E(xc) XCENC = 1528.34407964 + PAW double counting = 61021.81278735 -60413.95156776 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.38838027 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.19988928 eV + + energy without entropy = -1021.19988928 energy(sigma->0) = -1021.19988928 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 21) --------------------------------------- + + + POTLOK: cpu time 0.2799: real time 0.2946 + SETDIJ: cpu time 3.7256: real time 3.7274 + EDDAV: cpu time 25.2213: real time 25.2380 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0764: real time 0.0764 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.3052: real time 29.3384 + + eigenvalue-minimisations : 1336 + total energy-change (2. order) :-0.1012535E-05 (-0.5353770E-06) + number of electron 762.0000048 magnetization -0.0000000 + augmentation part -16.2499077 magnetization 0.0018897 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.64011769 + -Hartree energ DENC = -10760.16194252 + -exchange EXHF = 2069.67272606 + -V(xc)+E(xc) XCENC = 1528.34406911 + PAW double counting = 61021.81312063 -60413.95186754 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.38883635 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.19989029 eV + + energy without entropy = -1021.19989029 energy(sigma->0) = -1021.19989029 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 22) --------------------------------------- + + + POTLOK: cpu time 0.2776: real time 0.2943 + SETDIJ: cpu time 3.7170: real time 3.7187 + EDDAV: cpu time 25.0876: real time 25.1036 + DOS: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 29.0833: real time 29.1177 + + eigenvalue-minimisations : 1320 + total energy-change (2. order) :-0.9647197E-06 (-0.5073238E-06) + number of electron 762.0000048 magnetization -0.0000000 + augmentation part -16.2499077 magnetization 0.0018897 + + Free energy of the ion-electron system (eV) + 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+-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9660: real time 3.9678 + + +-------------------------------------------------------------------------------------------------------- + + + Conjugate gradient step on ions: + trial-energy change: -0.073917 1 .order -0.073829 -0.129374 -0.018284 + (g-gl).g = 0.116E+00 g.g = 0.117E+00 gl.gl = 0.204E+00 + g(Force) = 0.117E+00 g(Stress)= 0.000E+00 ortho = 0.157E-03 + gamma = 0.56700 + trial = 1.10368 + opt step = 1.28533 (harmonic = 1.28533) maximal distance =0.03514161 + next E = -1021.201307 (d E = -0.07533) + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0275: real time 0.0615 + FEWALD: cpu time 0.0043: real time 0.0043 + + real space projection operators: + total allocation : 64499.62 KBytes + max/ min on nodes : 4810.12 3673.62 + + ORTHCH: cpu time 0.2132: real time 0.2132 + LOOP+: cpu time 745.4335: real time 746.2286 + + +--------------------------------------- Ionic step 26 ------------------------------------------- + + + + +--------------------------------------- Iteration 26( 1) --------------------------------------- + + + POTLOK: cpu time 0.2667: real time 0.2667 + SETDIJ: cpu time 3.7018: real time 3.7037 + EDDAV: cpu time 25.8445: real time 25.8634 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0785: real time 0.0785 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 29.8935: real time 29.9143 + + eigenvalue-minimisations : 1888 + total energy-change (2. order) : 0.2983954E-01 (-0.1892811E+00) + number of electron 762.0000046 magnetization -0.0000000 + augmentation part -16.2505607 magnetization 0.0017287 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55069.35160345 + -Hartree energ DENC = -10761.39580866 + -exchange EXHF = 2069.66807523 + -V(xc)+E(xc) XCENC = 1528.34543149 + PAW double counting = 61021.81482477 -60413.95351621 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.41041193 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.17005075 eV + + energy without entropy = -1021.17005075 energy(sigma->0) = -1021.17005075 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 26( 2) --------------------------------------- + + + POTLOK: cpu time 0.2794: real time 0.2954 + SETDIJ: cpu time 3.7135: real time 3.7154 + EDDAV: cpu time 27.3476: real time 27.3658 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.4198: real time 31.4560 + + eigenvalue-minimisations : 3032 + total energy-change (2. order) :-0.2951465E-01 (-0.1281728E-01) + number of electron 762.0000044 magnetization -0.0000000 + augmentation part -16.2491169 magnetization 0.0017570 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55069.35160345 + -Hartree energ DENC = -10761.31693408 + -exchange EXHF = 2069.66736908 + -V(xc)+E(xc) XCENC = 1528.34340712 + PAW double counting = 61022.31629471 -60414.45423127 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.51682550 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.19956540 eV + + energy without entropy = -1021.19956540 energy(sigma->0) = -1021.19956540 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 26( 3) --------------------------------------- + + + POTLOK: cpu time 0.2782: real time 0.2944 + SETDIJ: cpu time 3.7183: real time 3.7197 + EDDAV: cpu time 27.7100: real time 27.7297 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.7864: real time 31.8236 + + eigenvalue-minimisations : 3312 + total energy-change (2. order) :-0.1936164E-02 (-0.1107613E-02) + number of electron 762.0000044 magnetization -0.0000000 + augmentation part -16.2488962 magnetization 0.0019662 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55069.35160345 + -Hartree energ DENC = -10761.40495093 + -exchange EXHF = 2069.68205427 + -V(xc)+E(xc) XCENC = 1528.34575546 + PAW double counting = 61022.31695769 -60414.45669858 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.44597402 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.20150156 eV + + energy without entropy = -1021.20150156 energy(sigma->0) = -1021.20150156 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 26( 4) --------------------------------------- + + + POTLOK: cpu time 0.2771: real time 0.2950 + SETDIJ: cpu time 3.7116: real time 3.7129 + EDDAV: cpu time 28.0538: real time 28.0737 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.1218: real time 32.1609 + + eigenvalue-minimisations : 3560 + total energy-change (2. order) : 0.8461982E-04 (-0.2334323E-03) + number of electron 762.0000043 magnetization -0.0000000 + augmentation part -16.2491978 magnetization 0.0021525 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55069.35160345 + -Hartree energ DENC = -10761.46958037 + -exchange EXHF = 2069.68097532 + -V(xc)+E(xc) XCENC = 1528.34726715 + PAW double counting = 61022.23656334 -60414.37760943 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.38038750 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.20141694 eV + + energy without entropy = -1021.20141694 energy(sigma->0) = -1021.20141694 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 26( 5) --------------------------------------- + + + POTLOK: cpu time 0.2799: real time 0.2958 + SETDIJ: cpu time 3.7153: real time 3.7168 + EDDAV: cpu time 27.9299: real time 27.9505 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.0038: real time 32.0417 + + eigenvalue-minimisations : 3448 + total energy-change (2. order) :-0.2100977E-04 (-0.8690544E-04) + number of electron 762.0000043 magnetization -0.0000000 + augmentation part -16.2493839 magnetization 0.0022330 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55069.35160345 + -Hartree energ DENC = -10761.48596214 + -exchange EXHF = 2069.67740110 + -V(xc)+E(xc) XCENC = 1528.34725998 + PAW double counting = 61022.17470964 -60414.31627729 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.35992379 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.20143795 eV + + energy without entropy = -1021.20143795 energy(sigma->0) = -1021.20143795 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 26( 6) --------------------------------------- + + + POTLOK: cpu time 0.2951: real time 0.2961 + SETDIJ: cpu time 3.7115: real time 3.7128 + EDDAV: cpu time 28.2193: real time 28.2390 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.3054: real time 32.3274 + + eigenvalue-minimisations : 3664 + total energy-change (2. order) :-0.9185449E-05 (-0.3308815E-04) + number of electron 762.0000043 magnetization -0.0000000 + augmentation part -16.2494200 magnetization 0.0022822 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55069.35160345 + -Hartree energ DENC = -10761.49189703 + -exchange EXHF = 2069.67774891 + -V(xc)+E(xc) XCENC = 1528.34731530 + PAW double counting = 61022.12371141 -60414.26538521 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.35429507 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.20144714 eV + + energy without entropy = -1021.20144714 energy(sigma->0) = -1021.20144714 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 26( 7) --------------------------------------- + + + POTLOK: cpu time 0.2806: real time 0.2946 + SETDIJ: cpu time 3.7137: real time 3.7156 + EDDAV: cpu time 28.2178: real time 28.2352 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.2914: real time 32.3247 + + eigenvalue-minimisations : 3576 + total energy-change (2. order) :-0.9261359E-05 (-0.1270967E-04) + number of electron 762.0000043 magnetization -0.0000000 + augmentation part -16.2493826 magnetization 0.0023048 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55069.35160345 + -Hartree energ DENC = -10761.49191670 + -exchange EXHF = 2069.67675187 + -V(xc)+E(xc) XCENC = 1528.34711437 + PAW double counting = 61022.07147788 -60414.21317116 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.35306721 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.20145640 eV + + energy without entropy = -1021.20145640 energy(sigma->0) = -1021.20145640 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 26( 8) --------------------------------------- + + + POTLOK: cpu time 0.2785: real time 0.2954 + SETDIJ: cpu time 3.7130: real time 3.7150 + EDDAV: cpu time 28.0002: real time 28.0211 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0765: real time 0.0765 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.0703: real time 32.1100 + + eigenvalue-minimisations : 3520 + total energy-change (2. order) :-0.3792505E-05 (-0.5232423E-05) + number of electron 762.0000042 magnetization -0.0000000 + augmentation part -16.2493545 magnetization 0.0023392 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55069.35160345 + -Hartree energ DENC = -10761.49281007 + -exchange EXHF = 2069.67728872 + -V(xc)+E(xc) XCENC = 1528.34717913 + PAW double counting = 61022.03732022 -60414.17905716 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.35273559 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.20146019 eV + + energy without entropy = -1021.20146019 energy(sigma->0) = -1021.20146019 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 26( 9) --------------------------------------- + + + POTLOK: cpu time 0.2778: real time 0.2952 + SETDIJ: cpu time 3.7066: real time 3.7079 + EDDAV: cpu time 26.6652: real time 26.6830 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0781: real time 0.0781 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.7298: real time 30.7664 + + eigenvalue-minimisations : 2464 + total energy-change (2. order) :-0.2285175E-05 (-0.2304177E-05) + number of electron 762.0000042 magnetization -0.0000000 + augmentation part -16.2493745 magnetization 0.0023717 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55069.35160345 + -Hartree energ DENC = -10761.49149448 + -exchange EXHF = 2069.67676814 + -V(xc)+E(xc) XCENC = 1528.34711611 + PAW double counting = 61022.00710373 -60414.14892018 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.35339035 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.20146248 eV + + energy without entropy = -1021.20146248 energy(sigma->0) = -1021.20146248 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 26( 10) --------------------------------------- + + + 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= 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.20146390 eV + + energy without entropy = -1021.20146390 energy(sigma->0) = -1021.20146390 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 26( 11) --------------------------------------- + + + POTLOK: cpu time 0.2964: real time 0.2965 + SETDIJ: cpu time 3.7153: real time 3.7171 + EDDAV: cpu time 25.3918: real time 25.4084 + DOS: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 29.4046: real time 29.4232 + + eigenvalue-minimisations : 1496 + total energy-change (2. order) :-0.9567361E-06 (-0.6278076E-06) + number of electron 762.0000042 magnetization -0.0000000 + augmentation part -16.2493601 magnetization 0.0024002 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55069.35160345 + -Hartree energ DENC = -10761.49008282 + -exchange EXHF = 2069.67693883 + -V(xc)+E(xc) XCENC = 1528.34711501 + PAW double counting = 61021.97621066 -60414.11806735 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.35493373 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.20146486 eV + + energy without entropy = -1021.20146486 energy(sigma->0) = -1021.20146486 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + + average (electrostatic) potential at core + the test charge radii are 1.1513 0.7215 + (the norm of the test charge is 1.0000) + 1 -73.5853 2 -73.6181 3 -73.6633 4 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0.005205 -0.025721 + 4.02918 9.41062 6.70771 0.089537 0.004234 -0.073952 + 1.34167 4.07897 9.37905 -0.003675 0.021392 0.006437 + 4.02896 6.73824 9.39329 -0.004274 -0.014091 0.014384 + 6.71841 9.44002 9.37460 -0.024044 -0.071470 0.020538 + 1.34727 9.44455 9.39513 -0.003142 -0.102796 -0.014797 + ----------------------------------------------------------------------------------- + total drift: -0.007316 -0.318836 -0.060077 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -1021.20146486 eV + + energy without entropy= -1021.20146486 energy(sigma->0) = -1021.20146486 + + d Force = 0.1513035E-02[ 0.169E-04, 0.301E-02] d Energy = 0.1573598E-02-0.606E-04 + d Force =-0.1288518E+01[-0.132E+01,-0.126E+01] d Ewald =-0.1288514E+01-0.326E-05 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9707: real time 3.9727 + + +-------------------------------------------------------------------------------------------------------- + + + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0272: real time 0.0580 + FEWALD: cpu time 0.0046: real time 0.0045 + + real space projection operators: + total allocation : 64502.19 KBytes + max/ min on nodes : 4811.31 3674.50 + + ORTHCH: cpu time 0.2124: real time 0.2125 + LOOP+: cpu time 411.5824: real time 412.0125 + + +--------------------------------------- Ionic step 27 ------------------------------------------- + + + + +--------------------------------------- Iteration 27( 1) --------------------------------------- + + + POTLOK: cpu time 0.2666: real time 0.2666 + SETDIJ: cpu time 3.7106: real time 3.7127 + EDDAV: cpu time 25.9033: real time 25.9218 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0764: real time 0.0764 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 29.9588: real time 29.9795 + + eigenvalue-minimisations : 1912 + total energy-change (2. order) : 0.4745684E+00 (-0.2844745E+01) + number of electron 762.0000035 magnetization -0.0000000 + augmentation part -16.2600892 magnetization 0.0003340 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55069.09612733 + -Hartree energ DENC = -10761.94386596 + -exchange EXHF = 2069.58619442 + -V(xc)+E(xc) XCENC = 1528.32969181 + PAW double counting = 61021.96756410 -60414.10942692 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4689.57388365 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.72689553 eV + + energy without entropy = -1020.72689553 energy(sigma->0) = -1020.72689553 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 27( 2) --------------------------------------- + + + POTLOK: cpu time 0.2790: real time 0.2977 + SETDIJ: cpu time 3.7018: real time 3.7039 + EDDAV: cpu time 27.4294: real time 27.4485 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0757: real time 0.0766 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.4881: real time 31.5289 + + eigenvalue-minimisations : 3032 + total energy-change (2. order) :-0.4640944E+00 (-0.2197374E+00) + number of electron 762.0000030 magnetization -0.0000000 + augmentation part -16.2513768 magnetization 0.0007038 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55069.09612733 + -Hartree energ DENC = -10761.15191393 + -exchange EXHF = 2069.54837600 + -V(xc)+E(xc) XCENC = 1528.29145012 + PAW double counting = 61024.89946881 -60417.01424025 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.78096134 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.19098992 eV + + energy without entropy = -1021.19098992 energy(sigma->0) = -1021.19098992 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 27( 3) --------------------------------------- + + + POTLOK: cpu time 0.2776: real time 0.2953 + SETDIJ: cpu time 3.7108: real time 3.7126 + EDDAV: cpu time 27.7738: real time 27.7921 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0763: real time 0.0763 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.8404: real time 31.8784 + + eigenvalue-minimisations : 3296 + total energy-change (2. order) :-0.3678330E-01 (-0.2093518E-01) + number of electron 762.0000028 magnetization -0.0000000 + augmentation part -16.2460730 magnetization 0.0015655 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55069.09612733 + -Hartree energ DENC = -10761.62883412 + -exchange EXHF = 2069.70659991 + -V(xc)+E(xc) XCENC = 1528.31784583 + PAW double counting = 61022.47963335 -60414.59357211 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.52627676 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.22777323 eV + + energy without entropy = -1021.22777323 energy(sigma->0) = -1021.22777323 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 27( 4) --------------------------------------- + + + POTLOK: cpu time 0.2781: real time 0.2958 + SETDIJ: cpu time 3.7200: real time 3.7212 + EDDAV: cpu time 28.2259: real time 28.2448 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0772: real time 0.0773 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.3033: real time 32.3410 + + eigenvalue-minimisations : 3608 + total energy-change (2. order) : 0.1820237E-02 (-0.4371472E-02) + number of electron 762.0000026 magnetization -0.0000000 + augmentation part -16.2481651 magnetization 0.0017707 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55069.09612733 + -Hartree energ DENC = -10761.84202232 + -exchange EXHF = 2069.66197543 + -V(xc)+E(xc) XCENC = 1528.32494662 + PAW double counting = 61019.78238436 -60411.90787477 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.26219298 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.22595299 eV + + energy without entropy = -1021.22595299 energy(sigma->0) = -1021.22595299 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 27( 5) --------------------------------------- + + + POTLOK: cpu time 0.2802: real time 0.2941 + SETDIJ: cpu time 3.7142: real time 3.7159 + EDDAV: cpu time 27.9018: real time 27.9199 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.9755: real time 32.0092 + + eigenvalue-minimisations : 3392 + total energy-change (2. order) :-0.6706046E-03 (-0.1868764E-02) + number of electron 762.0000025 magnetization -0.0000000 + augmentation part -16.2499912 magnetization 0.0018866 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55069.09612733 + -Hartree energ DENC = -10761.86328695 + -exchange EXHF = 2069.64356453 + -V(xc)+E(xc) XCENC = 1528.32470636 + PAW double counting = 61018.17546966 -60410.30703511 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.21687275 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.22662359 eV + + energy without entropy = -1021.22662359 energy(sigma->0) = -1021.22662359 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 27( 6) --------------------------------------- + + + POTLOK: cpu time 0.2942: real time 0.2943 + SETDIJ: cpu time 3.7193: real time 3.7210 + EDDAV: cpu time 28.2105: real time 28.2291 + DOS: cpu time 0.0013: real time 0.0012 + CHARGE: cpu time 0.0773: real time 0.0773 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.3035: real time 32.3240 + + eigenvalue-minimisations : 3632 + total energy-change (2. order) :-0.2402889E-03 (-0.6419723E-03) + number of electron 762.0000024 magnetization -0.0000000 + augmentation part -16.2501778 magnetization 0.0020221 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55069.09612733 + -Hartree energ DENC = -10761.89076742 + -exchange EXHF = 2069.65192044 + -V(xc)+E(xc) XCENC = 1528.32640455 + PAW double counting = 61017.01900898 -60409.14961332 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.20064778 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.22686388 eV + + energy without entropy = -1021.22686388 energy(sigma->0) = -1021.22686388 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 27( 7) --------------------------------------- + + + POTLOK: cpu time 0.2786: real time 0.2945 + SETDIJ: cpu time 3.7122: real time 3.7140 + EDDAV: cpu time 28.1535: real time 28.1726 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0763: real time 0.0764 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.2228: real time 32.2596 + + eigenvalue-minimisations : 3592 + total energy-change (2. order) :-0.1770385E-03 (-0.2625899E-03) + number of electron 762.0000024 magnetization -0.0000000 + augmentation part -16.2507357 magnetization 0.0020839 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55069.09612733 + -Hartree energ DENC = -10761.86654292 + -exchange EXHF = 2069.64272506 + -V(xc)+E(xc) XCENC = 1528.32519801 + PAW double counting = 61016.42192414 -60408.55267819 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.21449770 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.22704092 eV + + energy without entropy = -1021.22704092 energy(sigma->0) = -1021.22704092 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 27( 8) --------------------------------------- + + + POTLOK: cpu time 0.2808: real time 0.2958 + SETDIJ: cpu time 3.7204: real time 3.7218 + EDDAV: cpu time 28.2605: real time 28.2823 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0769: real time 0.0769 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.3406: real time 32.3788 + + eigenvalue-minimisations : 3680 + total energy-change (2. order) :-0.6210264E-04 (-0.9638873E-04) + number of electron 762.0000024 magnetization -0.0000000 + augmentation part -16.2508829 magnetization 0.0021087 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55069.09612733 + -Hartree energ DENC = -10761.87027305 + -exchange EXHF = 2069.64954664 + -V(xc)+E(xc) XCENC = 1528.32590369 + PAW double counting = 61016.02933280 -60408.15880508 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.21963871 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.22710302 eV + + energy without entropy = -1021.22710302 energy(sigma->0) = -1021.22710302 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 27( 9) --------------------------------------- + + + POTLOK: cpu time 0.2799: real time 0.2967 + SETDIJ: cpu time 3.7219: real time 3.7239 + EDDAV: cpu time 28.2645: real time 28.2843 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.3455: real time 32.3840 + + eigenvalue-minimisations : 3664 + total energy-change (2. order) :-0.3099518E-04 (-0.4214952E-04) + number of electron 762.0000024 magnetization -0.0000000 + augmentation part -16.2511586 magnetization 0.0021931 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55069.09612733 + -Hartree energ DENC = -10761.85829508 + -exchange EXHF = 2069.64563155 + -V(xc)+E(xc) XCENC = 1528.32529721 + PAW double counting = 61015.79301426 -60407.92162629 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.22798634 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.22713402 eV + + energy without entropy = -1021.22713402 energy(sigma->0) = -1021.22713402 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 27( 10) --------------------------------------- + + + POTLOK: cpu time 0.2802: real time 0.2945 + SETDIJ: cpu time 3.7251: real time 3.7270 + EDDAV: cpu time 28.2892: real time 28.3098 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0773: real time 0.0778 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.3739: real time 32.4112 + + eigenvalue-minimisations : 3696 + total energy-change (2. order) :-0.1250648E-04 (-0.1751607E-04) + number of electron 762.0000024 magnetization -0.0000000 + augmentation part -16.2512128 magnetization 0.0022563 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55069.09612733 + -Hartree energ DENC = -10761.85815211 + -exchange EXHF = 2069.64813562 + -V(xc)+E(xc) XCENC = 1528.32546892 + PAW double counting = 61015.65278932 -60407.78022746 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.23199149 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.22714653 eV + + energy without entropy = -1021.22714653 energy(sigma->0) = -1021.22714653 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 27( 11) --------------------------------------- + + + POTLOK: cpu time 0.2945: real time 0.2947 + SETDIJ: cpu time 3.7176: real time 3.7196 + EDDAV: cpu time 27.8360: real time 27.8542 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.9274: real time 31.9479 + + eigenvalue-minimisations : 3344 + total energy-change (2. order) :-0.6353063E-05 (-0.7933783E-05) + number of electron 762.0000024 magnetization -0.0000000 + augmentation part -16.2514073 magnetization 0.0023065 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55069.09612733 + -Hartree energ DENC = -10761.85075205 + -exchange EXHF = 2069.64583559 + -V(xc)+E(xc) XCENC = 1528.32503489 + PAW double counting = 61015.55961704 -60407.68626393 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.23745509 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.22715288 eV + + energy without entropy = -1021.22715288 energy(sigma->0) = -1021.22715288 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 27( 12) --------------------------------------- + + + POTLOK: cpu time 0.2784: real time 0.2958 + SETDIJ: cpu time 3.7219: real time 3.7237 + EDDAV: cpu time 26.7211: real time 26.7382 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0763: real time 0.0763 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.7999: real time 30.8362 + + eigenvalue-minimisations : 2512 + total energy-change (2. order) :-0.3128036E-05 (-0.3607730E-05) + number of electron 762.0000023 magnetization -0.0000000 + augmentation part -16.2514589 magnetization 0.0023490 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55069.09612733 + -Hartree energ DENC = -10761.84918001 + -exchange EXHF = 2069.64729615 + -V(xc)+E(xc) XCENC = 1528.32508431 + PAW double counting = 61015.50897264 -60407.63473832 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.24142144 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.22715601 eV + + energy without entropy = -1021.22715601 energy(sigma->0) = -1021.22715601 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 27( 13) --------------------------------------- + + + POTLOK: cpu time 0.2993: real time 0.2999 + SETDIJ: cpu time 3.7148: real time 3.7161 + EDDAV: cpu time 26.6879: real time 26.7053 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.7822: real time 30.8016 + + eigenvalue-minimisations : 2456 + total energy-change (2. order) :-0.2024391E-05 (-0.1976867E-05) + number of electron 762.0000023 magnetization -0.0000000 + augmentation part -16.2514585 magnetization 0.0023759 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55069.09612733 + -Hartree energ DENC = -10761.84786860 + -exchange EXHF = 2069.64715611 + -V(xc)+E(xc) XCENC = 1528.32507815 + PAW double counting = 61015.46419378 -60407.58930302 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.24324512 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.22715803 eV + + energy without entropy = -1021.22715803 energy(sigma->0) = -1021.22715803 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 27( 14) --------------------------------------- + + + POTLOK: cpu time 0.2818: real time 0.2943 + SETDIJ: cpu time 3.7290: real time 3.7306 + EDDAV: cpu time 26.1953: real time 26.2117 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.2858: real time 30.3164 + + eigenvalue-minimisations : 2120 + total energy-change (2. order) :-0.1406646E-05 (-0.1109134E-05) + number of electron 762.0000023 magnetization -0.0000000 + augmentation part -16.2515133 magnetization 0.0023969 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55069.09612733 + -Hartree energ DENC = -10761.84497002 + -exchange EXHF = 2069.64670353 + -V(xc)+E(xc) XCENC = 1528.32496733 + PAW double counting = 61015.44484099 -60407.56958606 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.24594587 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.22715944 eV + + energy without entropy = -1021.22715944 energy(sigma->0) = -1021.22715944 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 27( 15) --------------------------------------- + + + POTLOK: cpu time 0.2803: real time 0.2951 + SETDIJ: cpu time 3.7215: real time 3.7228 + EDDAV: cpu time 25.2784: real time 25.2957 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.3596: real time 29.3931 + + eigenvalue-minimisations : 1456 + total energy-change (2. order) :-0.1050087E-05 (-0.6663639E-06) + number of electron 762.0000023 magnetization -0.0000000 + augmentation part -16.2515386 magnetization 0.0024194 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy 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-1021.22716147 eV + + energy without entropy= -1021.22716147 energy(sigma->0) = -1021.22716147 + + d Force = 0.2559252E-01[-0.787E-02, 0.591E-01] d Energy = 0.2569661E-01-0.104E-03 + d Force =-0.2553111E+00[-0.868E+00, 0.358E+00] d Ewald =-0.2554761E+00 0.165E-03 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9706: real time 3.9725 + + +-------------------------------------------------------------------------------------------------------- + + + Conjugate gradient step on ions: + trial-energy change: -0.025697 1 .order -0.025593 -0.059051 0.007866 + (g-gl).g = 0.520E-01 g.g = 0.518E-01 gl.gl = 0.117E+00 + g(Force) = 0.518E-01 g(Stress)= 0.000E+00 ortho = 0.928E-04 + gamma = 0.44357 + trial = 1.14001 + opt step = 1.00711 (harmonic = 1.00601) maximal distance =0.01397618 + next E = -1021.227620 (d E = -0.02615) + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0275: real time 0.1602 + FEWALD: cpu time 0.0042: real time 0.0042 + + real space projection operators: + total allocation : 64504.75 KBytes + max/ min on nodes : 4812.62 3672.00 + + ORTHCH: cpu time 0.2129: real time 0.2137 + LOOP+: cpu time 566.8511: real time 567.5404 + + +--------------------------------------- Ionic step 28 ------------------------------------------- + + + + +--------------------------------------- Iteration 28( 1) --------------------------------------- + + + POTLOK: cpu time 0.2665: real time 0.2666 + SETDIJ: cpu time 3.6990: real time 3.7010 + EDDAV: cpu time 25.9278: real time 25.9452 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0767: real time 0.0767 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.9723: real time 29.9916 + + eigenvalue-minimisations : 1904 + total energy-change (2. order) : 0.6323869E-02 (-0.3867497E-01) + number of electron 762.0000024 magnetization -0.0000000 + augmentation part -16.2517252 magnetization 0.0026025 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55069.18904690 + -Hartree energ DENC = -10761.72308816 + -exchange EXHF = 2069.64717527 + -V(xc)+E(xc) XCENC = 1528.32548689 + PAW double counting = 61015.42107952 -60407.54499850 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.27040274 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.22083662 eV + + energy without entropy = -1021.22083662 energy(sigma->0) = -1021.22083662 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 28( 2) --------------------------------------- + + + POTLOK: cpu time 0.2803: real time 0.2970 + SETDIJ: cpu time 3.7140: real time 3.7161 + EDDAV: cpu time 27.3860: real time 27.4067 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.4599: real time 31.4994 + + eigenvalue-minimisations : 3032 + total energy-change (2. order) :-0.6289538E-02 (-0.2953457E-02) + number of electron 762.0000025 magnetization -0.0000000 + augmentation part -16.2519014 magnetization 0.0026366 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55069.18904690 + -Hartree energ DENC = -10761.71549330 + -exchange EXHF = 2069.64627676 + -V(xc)+E(xc) XCENC = 1528.32511720 + PAW double counting = 61015.67564844 -60407.79961679 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.28296956 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.22712616 eV + + energy without entropy = -1021.22712616 energy(sigma->0) = -1021.22712616 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 28( 3) --------------------------------------- + + + POTLOK: cpu time 0.2812: real time 0.2944 + SETDIJ: cpu time 3.7179: real time 3.7201 + EDDAV: cpu time 27.6878: real time 27.7079 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.7661: real time 31.8016 + + eigenvalue-minimisations : 3288 + total energy-change (2. order) :-0.4906297E-03 (-0.2781723E-03) + number of electron 762.0000025 magnetization -0.0000000 + augmentation part -16.2517055 magnetization 0.0026172 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55069.18904690 + -Hartree energ DENC = -10761.72851194 + -exchange EXHF = 2069.65174606 + -V(xc)+E(xc) XCENC = 1528.32615433 + PAW double counting = 61015.82340465 -60407.94653183 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.27778915 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.22761679 eV + + energy without entropy = -1021.22761679 energy(sigma->0) = -1021.22761679 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 28( 4) --------------------------------------- + + + POTLOK: cpu time 0.2824: real time 0.2953 + SETDIJ: cpu time 3.7179: real time 3.7200 + EDDAV: cpu time 28.1714: real time 28.1914 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0835: real time 0.0835 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.2575: real time 32.2925 + + eigenvalue-minimisations : 3584 + total energy-change (2. order) : 0.2488116E-04 (-0.5636090E-04) + number of electron 762.0000025 magnetization -0.0000000 + augmentation part -16.2515437 magnetization 0.0025766 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55069.18904690 + -Hartree energ DENC = -10761.73275053 + -exchange EXHF = 2069.65017477 + -V(xc)+E(xc) XCENC = 1528.32640709 + PAW double counting = 61015.88586684 -60408.00901186 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.27218931 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.22759191 eV + + energy without entropy = -1021.22759191 energy(sigma->0) = -1021.22759191 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 28( 5) --------------------------------------- + + + POTLOK: cpu time 0.2822: real time 0.3020 + SETDIJ: cpu time 3.7241: real time 3.7259 + EDDAV: cpu time 27.8868: real time 27.9051 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.9725: real time 32.0123 + + eigenvalue-minimisations : 3352 + total energy-change (2. order) :-0.8359755E-05 (-0.2460425E-04) + number of electron 762.0000025 magnetization -0.0000000 + augmentation part -16.2516112 magnetization 0.0025623 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55069.18904690 + -Hartree energ DENC = -10761.73283433 + -exchange EXHF = 2069.64919620 + -V(xc)+E(xc) XCENC = 1528.32630657 + PAW double counting = 61015.92640282 -60408.05006031 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.27052232 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.22760027 eV + + energy without entropy = -1021.22760027 energy(sigma->0) = -1021.22760027 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 28( 6) --------------------------------------- + + + POTLOK: cpu time 0.2947: real time 0.2959 + SETDIJ: cpu time 3.7183: real time 3.7195 + EDDAV: cpu time 28.1493: real time 28.1685 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0786: real time 0.0786 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.2430: real time 32.2646 + + eigenvalue-minimisations : 3616 + total energy-change (2. order) :-0.3651954E-05 (-0.8549132E-05) + number of electron 762.0000025 magnetization -0.0000000 + augmentation part -16.2515943 magnetization 0.0025510 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55069.18904690 + -Hartree energ DENC = -10761.73622153 + -exchange EXHF = 2069.65055489 + -V(xc)+E(xc) XCENC = 1528.32654844 + PAW double counting = 61015.94210141 -60408.06590645 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.26859179 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.22760392 eV + + energy without entropy = -1021.22760392 energy(sigma->0) = -1021.22760392 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 28( 7) --------------------------------------- + + + POTLOK: cpu time 0.2791: real time 0.2946 + SETDIJ: cpu time 3.7205: real time 3.7219 + EDDAV: cpu time 27.7267: real time 27.7463 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0763: real time 0.0763 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.8048: real time 31.8413 + + eigenvalue-minimisations : 3288 + total energy-change (2. order) :-0.2763659E-05 (-0.3672523E-05) + number of electron 762.0000025 magnetization -0.0000000 + augmentation part -16.2515937 magnetization 0.0025503 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55069.18904690 + -Hartree energ DENC = -10761.73723148 + -exchange EXHF = 2069.65004563 + -V(xc)+E(xc) XCENC = 1528.32654618 + PAW double counting = 61015.94489718 -60408.06883493 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.26694036 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.22760668 eV + + energy without entropy = -1021.22760668 energy(sigma->0) = -1021.22760668 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 28( 8) --------------------------------------- + + + POTLOK: cpu time 0.2814: real time 0.2962 + SETDIJ: cpu time 3.7180: real time 3.7195 + EDDAV: cpu time 26.4699: real time 26.4898 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0764: real time 0.0764 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.5477: real time 30.5839 + + eigenvalue-minimisations : 2352 + total energy-change (2. order) :-0.1184500E-05 (-0.1338656E-05) + number of electron 762.0000025 magnetization -0.0000000 + augmentation part -16.2515657 magnetization 0.0025507 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55069.18904690 + -Hartree energ DENC = -10761.73857988 + -exchange EXHF = 2069.65025083 + -V(xc)+E(xc) XCENC = 1528.32661273 + PAW double counting = 61015.94483585 -60408.06885746 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.26578102 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.22760787 eV + + energy without entropy = -1021.22760787 energy(sigma->0) = -1021.22760787 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 28( 9) --------------------------------------- + + + POTLOK: cpu time 0.2817: real time 0.2954 + SETDIJ: cpu time 3.7660: real time 3.7681 + EDDAV: cpu time 25.9284: real time 25.9456 + DOS: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 29.9772: real time 30.0103 + + eigenvalue-minimisations : 1952 + total energy-change (2. order) :-0.7777862E-06 (-0.7839500E-06) + number of electron 762.0000025 magnetization -0.0000000 + augmentation part -16.2515657 magnetization 0.0025507 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55069.18904690 + -Hartree energ DENC = -10761.73972449 + -exchange EXHF = 2069.65016520 + -V(xc)+E(xc) XCENC = 1528.32664001 + PAW double counting = 61015.94167663 -60408.06580995 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.26446715 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.22760864 eV + + energy without entropy = -1021.22760864 energy(sigma->0) = -1021.22760864 + exchange ACFDT corr. = 0.00000000 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0.050369 + 9.40116 9.43706 6.68636 -0.006817 -0.025080 0.017608 + 4.03895 1.37549 9.36886 0.006581 -0.024539 -0.011200 + 6.70581 4.06305 9.38281 0.005695 -0.006931 -0.046661 + 9.40451 6.76780 9.38232 -0.037950 -0.058426 0.006261 + 1.35384 9.41522 4.02330 -0.003234 0.019568 0.015228 + 1.36860 6.72397 6.70582 0.003380 -0.025384 -0.017226 + 4.03486 9.41009 6.70577 -0.031318 0.050884 0.001749 + 1.34275 4.07599 9.37902 0.011067 -0.013291 -0.053141 + 4.03094 6.73629 9.38693 -0.009376 -0.027427 0.002624 + 6.71500 9.43388 9.37692 -0.000093 -0.004193 0.001442 + 1.34486 9.43784 9.39266 0.020051 -0.010587 -0.042731 + ----------------------------------------------------------------------------------- + total drift: -0.067066 -0.379349 -0.063098 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -1021.22760864 eV + + energy without entropy= -1021.22760864 energy(sigma->0) = -1021.22760864 + + d Force = 0.4404836E-03[-0.360E-04, 0.917E-03] d Energy = 0.4471736E-03-0.669E-05 + d Force = 0.9292030E-01[ 0.846E-01, 0.101E+00] d Ewald = 0.9291957E-01 0.724E-06 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9703: real time 3.9722 + + +-------------------------------------------------------------------------------------------------------- + + + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0272: real time 0.0549 + FEWALD: cpu time 0.0043: real time 0.0043 + + real space projection operators: + total allocation : 64500.25 KBytes + max/ min on nodes : 4810.75 3673.00 + + ORTHCH: cpu time 0.2108: real time 0.2117 + LOOP+: cpu time 348.6123: real time 348.9947 + + +--------------------------------------- Ionic step 29 ------------------------------------------- + + + + +--------------------------------------- Iteration 29( 1) --------------------------------------- + + + POTLOK: cpu time 0.2658: real time 0.2659 + SETDIJ: cpu time 3.6915: real time 3.6936 + EDDAV: cpu time 26.0076: real time 26.0275 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0763: real time 0.0763 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.0436: real time 30.0655 + + eigenvalue-minimisations : 1904 + total energy-change (2. order) : 0.1416091E+00 (-0.8333941E+00) + number of electron 762.0000025 magnetization -0.0000000 + augmentation part -16.2550765 magnetization 0.0013771 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.97317963 + -Hartree energ DENC = -10760.08154514 + -exchange EXHF = 2069.62577973 + -V(xc)+E(xc) XCENC = 1528.31870388 + PAW double counting = 61015.94242630 -60408.06662724 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4689.96451471 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.08599881 eV + + energy without entropy = -1021.08599881 energy(sigma->0) = -1021.08599881 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 29( 2) --------------------------------------- + + + POTLOK: cpu time 0.2792: real time 0.2966 + SETDIJ: cpu time 3.7225: real time 3.7243 + EDDAV: cpu time 27.3700: real time 27.3897 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.4510: real time 31.4900 + + eigenvalue-minimisations : 3016 + total energy-change (2. order) :-0.1427040E+00 (-0.7034032E-01) + number of electron 762.0000024 magnetization -0.0000000 + augmentation part -16.2535069 magnetization 0.0015853 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.97317963 + -Hartree energ DENC = -10759.91622129 + -exchange EXHF = 2069.61520509 + -V(xc)+E(xc) XCENC = 1528.30806164 + PAW double counting = 61016.70732603 -60408.82237184 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.26048077 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.22870277 eV + + energy without entropy = -1021.22870277 energy(sigma->0) = -1021.22870277 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 29( 3) --------------------------------------- + + + POTLOK: cpu time 0.2812: real time 0.2941 + SETDIJ: cpu time 3.7188: real time 3.7210 + EDDAV: cpu time 27.7677: real time 27.7869 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0767: real time 0.0767 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.8465: real time 31.8808 + + eigenvalue-minimisations : 3296 + total energy-change (2. order) :-0.1243075E-01 (-0.6588643E-02) + number of electron 762.0000024 magnetization -0.0000000 + augmentation part -16.2510444 magnetization 0.0016574 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.97317963 + -Hartree energ DENC = -10760.04438636 + -exchange EXHF = 2069.66367722 + -V(xc)+E(xc) XCENC = 1528.31693648 + PAW double counting = 61015.95514272 -60408.06716722 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.20511473 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.24113352 eV + + energy without entropy = -1021.24113352 energy(sigma->0) = -1021.24113352 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 29( 4) --------------------------------------- + + + POTLOK: cpu time 0.2789: real time 0.2959 + SETDIJ: cpu time 3.7310: real time 3.7329 + EDDAV: cpu time 28.2002: real time 28.2197 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.2897: real time 32.3281 + + eigenvalue-minimisations : 3632 + total energy-change (2. order) : 0.4703392E-03 (-0.1507383E-02) + number of electron 762.0000024 magnetization -0.0000000 + augmentation part -16.2504533 magnetization 0.0016734 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.97317963 + -Hartree energ DENC = -10760.07859200 + -exchange EXHF = 2069.64888271 + -V(xc)+E(xc) XCENC = 1528.31846633 + PAW double counting = 61015.13569649 -60407.25202840 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.15286668 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.24066318 eV + + energy without entropy = -1021.24066318 energy(sigma->0) = -1021.24066318 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 29( 5) --------------------------------------- + + + POTLOK: cpu time 0.2773: real time 0.2950 + SETDIJ: cpu time 3.7336: real time 3.7349 + EDDAV: cpu time 27.8319: real time 27.8507 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.9224: real time 31.9602 + + eigenvalue-minimisations : 3384 + total energy-change (2. order) :-0.3156208E-03 (-0.5868076E-03) + number of electron 762.0000024 magnetization -0.0000000 + augmentation part -16.2510145 magnetization 0.0016588 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.97317963 + -Hartree energ DENC = -10760.08014680 + -exchange EXHF = 2069.64324639 + -V(xc)+E(xc) XCENC = 1528.31778034 + PAW double counting = 61014.62086024 -60406.74232768 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.14016966 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.24097880 eV + + energy without entropy = -1021.24097880 energy(sigma->0) = -1021.24097880 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 29( 6) --------------------------------------- + + + POTLOK: cpu time 0.2952: real time 0.2958 + SETDIJ: cpu time 3.7173: real time 3.7186 + EDDAV: cpu time 28.2299: real time 28.2499 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.3219: real time 32.3438 + + eigenvalue-minimisations : 3632 + total energy-change (2. order) :-0.8037560E-04 (-0.2196996E-03) + number of electron 762.0000024 magnetization -0.0000000 + augmentation part -16.2511194 magnetization 0.0016920 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.97317963 + -Hartree energ DENC = -10760.10189762 + -exchange EXHF = 2069.64971261 + -V(xc)+E(xc) XCENC = 1528.31886868 + PAW double counting = 61014.20888527 -60406.33153624 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.12487025 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.24105918 eV + + energy without entropy = -1021.24105918 energy(sigma->0) = -1021.24105918 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 29( 7) --------------------------------------- + + + POTLOK: cpu time 0.2793: real time 0.2941 + SETDIJ: cpu time 3.7182: real time 3.7202 + EDDAV: cpu time 28.1213: real time 28.1411 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0765: real time 0.0766 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 32.1973: real time 32.2339 + + eigenvalue-minimisations : 3576 + total energy-change (2. order) :-0.6516404E-04 (-0.8297080E-04) + number of electron 762.0000024 magnetization -0.0000000 + augmentation part -16.2513543 magnetization 0.0017066 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.97317963 + -Hartree energ DENC = -10760.09966466 + -exchange EXHF = 2069.64493604 + -V(xc)+E(xc) XCENC = 1528.31855318 + PAW double counting = 61013.96783355 -60406.09096918 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.12159163 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.24112434 eV + + energy without entropy = -1021.24112434 energy(sigma->0) = -1021.24112434 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 29( 8) --------------------------------------- + + + POTLOK: cpu time 0.2853: real time 0.2955 + SETDIJ: cpu time 3.7195: real time 3.7214 + EDDAV: cpu time 28.1938: real time 28.2136 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.2778: real time 32.3098 + + eigenvalue-minimisations : 3640 + total energy-change (2. order) :-0.2034604E-04 (-0.3269832E-04) + number of electron 762.0000024 magnetization -0.0000000 + augmentation part -16.2514003 magnetization 0.0017204 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.97317963 + -Hartree energ DENC = -10760.10260568 + -exchange EXHF = 2069.64636362 + -V(xc)+E(xc) XCENC = 1528.31880755 + PAW double counting = 61013.81059821 -60405.93335916 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.12072759 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.24114469 eV + + energy without entropy = -1021.24114469 energy(sigma->0) = -1021.24114469 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 29( 9) --------------------------------------- + + + POTLOK: cpu time 0.2782: real time 0.2950 + SETDIJ: cpu time 3.7222: real time 3.7241 + EDDAV: cpu time 28.1137: real time 28.1323 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.1933: real time 32.2307 + + eigenvalue-minimisations : 3568 + total energy-change (2. order) :-0.1074488E-04 (-0.1396444E-04) + number of electron 762.0000024 magnetization -0.0000000 + augmentation part -16.2515301 magnetization 0.0017504 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.97317963 + -Hartree energ DENC = -10760.09738765 + -exchange EXHF = 2069.64455475 + -V(xc)+E(xc) XCENC = 1528.31854972 + PAW double counting = 61013.71519935 -60405.83778511 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.12406485 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.24115543 eV + + energy without entropy = -1021.24115543 energy(sigma->0) = -1021.24115543 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 29( 10) --------------------------------------- + + + POTLOK: cpu time 0.2784: real time 0.2951 + SETDIJ: cpu time 3.7491: real time 3.7505 + EDDAV: cpu time 27.4639: real time 27.4831 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.5709: real time 31.6082 + + eigenvalue-minimisations : 3088 + total energy-change (2. order) :-0.4042087E-05 (-0.5806503E-05) + number of electron 762.0000024 magnetization -0.0000000 + augmentation part -16.2514842 magnetization 0.0017682 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.97317963 + -Hartree energ DENC = -10760.09962366 + -exchange EXHF = 2069.64649952 + -V(xc)+E(xc) XCENC = 1528.31879009 + PAW double counting = 61013.66075982 -60405.78300857 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.12435505 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.24115947 eV + + energy without entropy = -1021.24115947 energy(sigma->0) = -1021.24115947 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 29( 11) --------------------------------------- + + + POTLOK: cpu time 0.2947: real time 0.2949 + SETDIJ: cpu time 3.7082: real time 3.7102 + EDDAV: cpu time 26.7765: real time 26.7960 + DOS: cpu time 0.0013: real time 0.0012 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.8589: real time 30.8805 + + eigenvalue-minimisations : 2576 + total energy-change (2. order) :-0.2350178E-05 (-0.2721757E-05) + number of electron 762.0000024 magnetization -0.0000000 + augmentation part -16.2514808 magnetization 0.0017740 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.97317963 + -Hartree energ DENC = -10760.09777500 + -exchange EXHF = 2069.64540377 + -V(xc)+E(xc) XCENC = 1528.31865339 + PAW double counting = 61013.62459891 -60405.74676305 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.12505820 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.24116182 eV + + energy without entropy = -1021.24116182 energy(sigma->0) = -1021.24116182 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 29( 12) --------------------------------------- + + + POTLOK: cpu time 0.2779: real time 0.2951 + SETDIJ: cpu time 3.7125: real time 3.7144 + EDDAV: cpu time 26.4897: real time 26.5075 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0849: real time 0.0858 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.5674: real time 30.6051 + + eigenvalue-minimisations : 2336 + total energy-change (2. order) :-0.1319473E-05 (-0.1349509E-05) + number of electron 762.0000024 magnetization -0.0000000 + augmentation part -16.2515267 magnetization 0.0017827 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.97317963 + -Hartree energ DENC = -10760.09608823 + -exchange EXHF = 2069.64534444 + -V(xc)+E(xc) XCENC = 1528.31855033 + PAW double counting = 61013.61173581 -60405.73388690 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.12659697 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.24116314 eV + + energy without entropy = -1021.24116314 energy(sigma->0) = -1021.24116314 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 29( 13) --------------------------------------- + + + POTLOK: cpu time 0.2965: real time 0.2967 + SETDIJ: cpu time 3.7226: real time 3.7243 + EDDAV: cpu time 25.7352: real time 25.7529 + DOS: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 29.7554: real time 29.7750 + + eigenvalue-minimisations : 1792 + total energy-change (2. order) :-0.8913753E-06 (-0.6976367E-06) + number of electron 762.0000024 magnetization -0.0000000 + augmentation part -16.2515267 magnetization 0.0017827 + + Free energy of the ion-electron system (eV) + 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+-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9606: real time 3.9626 + + +-------------------------------------------------------------------------------------------------------- + + + Conjugate gradient step on ions: + trial-energy change: -0.013555 1 .order -0.013608 -0.021360 -0.005856 + (g-gl).g = 0.187E-01 g.g = 0.191E-01 gl.gl = 0.518E-01 + g(Force) = 0.191E-01 g(Stress)= 0.000E+00 ortho = 0.271E-03 + gamma = 0.36138 + trial = 1.11343 + opt step = 1.54613 (harmonic = 1.53397) maximal distance =0.01029599 + next E = -1021.242299 (d E = -0.01469) + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0276: real time 0.0861 + FEWALD: cpu time 0.0042: real time 0.0042 + + real space projection operators: + total allocation : 64509.88 KBytes + max/ min on nodes : 4812.12 3674.56 + + ORTHCH: cpu time 0.2128: real time 0.2128 + LOOP+: cpu time 474.8007: real time 475.3139 + + +--------------------------------------- Ionic step 30 ------------------------------------------- + + + + +--------------------------------------- Iteration 30( 1) --------------------------------------- + + + POTLOK: cpu time 0.2662: real time 0.2662 + SETDIJ: cpu time 3.6852: real time 3.6870 + EDDAV: cpu time 26.0366: real time 26.0545 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.0671: real time 30.0868 + + eigenvalue-minimisations : 1904 + total energy-change (2. order) : 0.2231541E-01 (-0.1258939E+00) + number of electron 762.0000024 magnetization 0.0000000 + augmentation part -16.2522001 magnetization 0.0014045 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55071.56612135 + -Hartree energ DENC = -10759.53981043 + -exchange EXHF = 2069.64172995 + -V(xc)+E(xc) XCENC = 1528.31664677 + PAW double counting = 61013.59155225 -60405.71351074 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.06229218 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.21884773 eV + + energy without entropy = -1021.21884773 energy(sigma->0) = -1021.21884773 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 30( 2) --------------------------------------- + + + POTLOK: cpu time 0.2795: real time 0.2959 + SETDIJ: cpu time 3.7219: real time 3.7238 + EDDAV: cpu time 27.3884: real time 27.4069 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0767: real time 0.0772 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.4684: real time 31.5057 + + eigenvalue-minimisations : 3016 + total energy-change (2. order) :-0.2153444E-01 (-0.1058326E-01) + number of electron 762.0000024 magnetization -0.0000000 + augmentation part -16.2519540 magnetization 0.0014506 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55071.56612135 + -Hartree energ DENC = -10759.52480727 + -exchange EXHF = 2069.64064361 + -V(xc)+E(xc) XCENC = 1528.31507721 + PAW double counting = 61013.64230153 -60405.76235221 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.09808170 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.24038217 eV + + energy without entropy = -1021.24038217 energy(sigma->0) = -1021.24038217 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 30( 3) --------------------------------------- + + + POTLOK: cpu time 0.2767: real time 0.2944 + SETDIJ: cpu time 3.7162: real time 3.7179 + EDDAV: cpu time 27.7538: real time 27.7716 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0769: real time 0.0769 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.8258: real time 31.8630 + + eigenvalue-minimisations : 3304 + total energy-change (2. order) :-0.1879076E-02 (-0.1005679E-02) + number of electron 762.0000024 magnetization -0.0000000 + augmentation part -16.2513906 magnetization 0.0014822 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55071.56612135 + -Hartree energ DENC = -10759.54224043 + -exchange EXHF = 2069.64730137 + -V(xc)+E(xc) XCENC = 1528.31644027 + PAW double counting = 61013.47537652 -60405.59467882 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.09129680 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.24226124 eV + + energy without entropy = -1021.24226124 energy(sigma->0) = -1021.24226124 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 30( 4) --------------------------------------- + + + POTLOK: cpu time 0.2792: real time 0.2963 + SETDIJ: cpu time 3.7166: real time 3.7180 + EDDAV: cpu time 28.2234: real time 28.2436 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.2988: real time 32.3376 + + eigenvalue-minimisations : 3632 + total energy-change (2. order) : 0.6384217E-04 (-0.2327497E-03) + number of electron 762.0000024 magnetization -0.0000000 + augmentation part -16.2512119 magnetization 0.0014845 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55071.56612135 + -Hartree energ DENC = -10759.54409402 + -exchange EXHF = 2069.64496749 + -V(xc)+E(xc) XCENC = 1528.31653914 + PAW double counting = 61013.32385694 -60405.44416616 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.08613745 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.24219740 eV + + energy without entropy = -1021.24219740 energy(sigma->0) = -1021.24219740 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 30( 5) --------------------------------------- + + + POTLOK: cpu time 0.2775: real time 0.2958 + SETDIJ: cpu time 3.7177: real time 3.7198 + EDDAV: cpu time 27.8365: real time 27.8558 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0763: real time 0.0763 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.9100: real time 31.9498 + + eigenvalue-minimisations : 3376 + total energy-change (2. order) :-0.5054628E-04 (-0.9006782E-04) + number of electron 762.0000024 magnetization -0.0000000 + augmentation part -16.2513184 magnetization 0.0014756 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55071.56612135 + -Hartree energ DENC = -10759.54517451 + -exchange EXHF = 2069.64478518 + -V(xc)+E(xc) XCENC = 1528.31644499 + PAW double counting = 61013.22343332 -60405.34489106 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.08368252 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.24224795 eV + + energy without entropy = -1021.24224795 energy(sigma->0) = -1021.24224795 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 30( 6) --------------------------------------- + + + POTLOK: cpu time 0.2944: real time 0.2945 + SETDIJ: cpu time 3.7149: real time 3.7171 + EDDAV: cpu time 28.1753: real time 28.1952 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0772: real time 0.0773 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.2639: real time 32.2861 + + eigenvalue-minimisations : 3624 + total energy-change (2. order) :-0.1363984E-04 (-0.3441290E-04) + number of electron 762.0000024 magnetization -0.0000000 + augmentation part -16.2513827 magnetization 0.0014908 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55071.56612135 + -Hartree energ DENC = -10759.54914941 + -exchange EXHF = 2069.64556596 + -V(xc)+E(xc) XCENC = 1528.31656500 + PAW double counting = 61013.14194695 -60405.26368434 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.08034241 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.24226159 eV + + energy without entropy = -1021.24226159 energy(sigma->0) = -1021.24226159 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 30( 7) --------------------------------------- + + + POTLOK: cpu time 0.2794: real time 0.2942 + SETDIJ: cpu time 3.7139: real time 3.7158 + EDDAV: cpu time 28.2300: real time 28.2500 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0764: real time 0.0764 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.3019: real time 32.3386 + + eigenvalue-minimisations : 3624 + total energy-change (2. order) :-0.1077461E-04 (-0.1312511E-04) + number of electron 762.0000024 magnetization -0.0000000 + augmentation part -16.2514412 magnetization 0.0015054 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55071.56612135 + -Hartree energ DENC = -10759.54916195 + -exchange EXHF = 2069.64474208 + -V(xc)+E(xc) XCENC = 1528.31650685 + PAW double counting = 61013.09201085 -60405.21371540 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.07949144 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.24227236 eV + + energy without entropy = -1021.24227236 energy(sigma->0) = -1021.24227236 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 30( 8) --------------------------------------- + + + POTLOK: cpu time 0.2770: real time 0.2955 + SETDIJ: cpu time 3.7154: real time 3.7167 + EDDAV: cpu time 28.0004: real time 28.0204 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.1001: real time 0.1001 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.0951: real time 32.1350 + + eigenvalue-minimisations : 3520 + total energy-change (2. order) :-0.3771900E-05 (-0.5350841E-05) + number of electron 762.0000024 magnetization -0.0000000 + augmentation part -16.2514700 magnetization 0.0015147 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55071.56612135 + -Hartree energ DENC = -10759.54877661 + -exchange EXHF = 2069.64465974 + -V(xc)+E(xc) XCENC = 1528.31649339 + PAW double counting = 61013.06145560 -60405.18295319 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.07999171 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.24227614 eV + + energy without entropy = -1021.24227614 energy(sigma->0) = -1021.24227614 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 30( 9) --------------------------------------- + + + POTLOK: cpu time 0.2794: real time 0.2952 + SETDIJ: cpu time 3.7146: real time 3.7159 + EDDAV: cpu time 26.5518: real time 26.5717 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.6259: real time 30.6629 + + eigenvalue-minimisations : 2416 + total energy-change (2. order) :-0.2096091E-05 (-0.2276415E-05) + number of electron 762.0000024 magnetization -0.0000000 + augmentation part -16.2514727 magnetization 0.0015244 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55071.56612135 + -Hartree energ DENC = -10759.54762328 + -exchange EXHF = 2069.64454317 + -V(xc)+E(xc) XCENC = 1528.31646961 + PAW double counting = 61013.04310217 -60405.16445188 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.08115467 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.24227823 eV + + energy without entropy = -1021.24227823 energy(sigma->0) = -1021.24227823 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 30( 10) --------------------------------------- + + + POTLOK: cpu time 0.2795: real time 0.2945 + SETDIJ: cpu time 3.7159: real time 3.7178 + EDDAV: cpu time 26.4099: real time 26.4285 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0763: real time 0.0764 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.4837: real time 30.5192 + + eigenvalue-minimisations : 2328 + total energy-change (2. order) :-0.1203769E-05 (-0.1173056E-05) + number of electron 762.0000024 magnetization -0.0000000 + augmentation part -16.2514718 magnetization 0.0015317 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55071.56612135 + -Hartree energ DENC = -10759.54697851 + -exchange EXHF = 2069.64461828 + -V(xc)+E(xc) XCENC = 1528.31645709 + PAW double counting = 61013.03234610 -60405.15361117 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.08194788 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.24227944 eV + + energy without entropy = -1021.24227944 energy(sigma->0) = -1021.24227944 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 30( 11) --------------------------------------- + + + POTLOK: cpu time 0.2950: real time 0.2951 + SETDIJ: cpu time 3.7149: real time 3.7168 + EDDAV: cpu time 25.3943: real time 25.4106 + DOS: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 29.4053: real time 29.4236 + + eigenvalue-minimisations : 1552 + total energy-change (2. order) :-0.7619165E-06 (-0.5511355E-06) + number of electron 762.0000024 magnetization -0.0000000 + augmentation part -16.2514718 magnetization 0.0015317 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55071.56612135 + -Hartree energ DENC = -10759.54674047 + -exchange EXHF = 2069.64467189 + -V(xc)+E(xc) XCENC = 1528.31646056 + PAW double counting = 61013.02586934 -60405.14710096 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.08227720 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.24228020 eV + + energy without entropy = -1021.24228020 energy(sigma->0) = -1021.24228020 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + + average (electrostatic) potential at core + the test charge radii are 1.1513 0.7215 + (the norm of the test charge is 1.0000) + 1 -73.5932 2 -73.5809 3 -73.6080 4 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--------------------------------------------------- + free energy TOTEN = -1021.13238502 eV + + energy without entropy = -1021.13238502 energy(sigma->0) = -1021.13238502 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 31( 2) --------------------------------------- + + + POTLOK: cpu time 0.2774: real time 0.2962 + SETDIJ: cpu time 3.7192: real time 3.7211 + EDDAV: cpu time 27.4539: real time 27.4730 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0764: real time 0.0764 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.5291: real time 31.5688 + + eigenvalue-minimisations : 3040 + total energy-change (2. order) :-0.1080116E+00 (-0.5033311E-01) + number of electron 762.0000027 magnetization 0.0000000 + augmentation part -16.2533444 magnetization 0.0012174 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55072.92484366 + -Hartree energ DENC = -10758.04116697 + -exchange EXHF = 2069.62051975 + -V(xc)+E(xc) XCENC = 1528.30387386 + PAW double counting = 61013.81232768 -60405.92496472 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.19910060 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.24039666 eV + + energy without entropy = -1021.24039666 energy(sigma->0) = -1021.24039666 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 31( 3) --------------------------------------- + + + POTLOK: cpu time 0.2826: real time 0.2942 + SETDIJ: cpu time 3.6890: real time 3.6903 + EDDAV: cpu time 27.8102: real time 27.8305 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0772: real time 0.0773 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.8612: real time 31.8944 + + eigenvalue-minimisations : 3288 + total energy-change (2. order) :-0.8339851E-02 (-0.4687466E-02) + number of electron 762.0000028 magnetization 0.0000000 + augmentation part -16.2512521 magnetization 0.0018206 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55072.92484366 + -Hartree energ DENC = -10758.12328200 + -exchange EXHF = 2069.65280190 + -V(xc)+E(xc) XCENC = 1528.30981459 + PAW double counting = 61013.28944368 -60405.40135163 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.16427739 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.24873651 eV + + energy without entropy = -1021.24873651 energy(sigma->0) = -1021.24873651 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 31( 4) --------------------------------------- + + + POTLOK: cpu time 0.2776: real time 0.2932 + SETDIJ: cpu time 3.7152: real time 3.7173 + EDDAV: cpu time 28.2794: real time 28.2979 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0913: real time 0.0918 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.3656: real time 32.4023 + + eigenvalue-minimisations : 3624 + total energy-change (2. order) : 0.2145820E-03 (-0.9673854E-03) + number of electron 762.0000028 magnetization 0.0000000 + augmentation part -16.2519681 magnetization 0.0021809 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55072.92484366 + -Hartree energ DENC = -10758.14402910 + -exchange EXHF = 2069.63382575 + -V(xc)+E(xc) XCENC = 1528.30978393 + PAW double counting = 61012.65942636 -60404.77475371 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.12088950 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.24852193 eV + + energy without entropy = -1021.24852193 energy(sigma->0) = -1021.24852193 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 31( 5) --------------------------------------- + + + POTLOK: cpu time 0.2792: real time 0.2946 + SETDIJ: cpu time 3.6920: real time 3.6940 + EDDAV: cpu time 28.0198: real time 28.0395 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.0706: real time 32.1078 + + eigenvalue-minimisations : 3456 + total energy-change (2. order) :-0.1080702E-03 (-0.3819342E-03) + number of electron 762.0000029 magnetization 0.0000000 + augmentation part -16.2528777 magnetization 0.0022763 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55072.92484366 + -Hartree energ DENC = -10758.14439710 + -exchange EXHF = 2069.63146119 + -V(xc)+E(xc) XCENC = 1528.30971470 + PAW double counting = 61012.25204480 -60404.36782374 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.11774419 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.24863000 eV + + energy without entropy = -1021.24863000 energy(sigma->0) = -1021.24863000 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 31( 6) --------------------------------------- + + + POTLOK: cpu time 0.2931: real time 0.2933 + SETDIJ: cpu time 3.7183: real time 3.7201 + EDDAV: cpu time 28.2858: real time 28.3043 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.3767: real time 32.3970 + + eigenvalue-minimisations : 3664 + total energy-change (2. order) :-0.6899738E-04 (-0.1380643E-03) + number of electron 762.0000029 magnetization 0.0000000 + augmentation part -16.2528590 magnetization 0.0022896 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55072.92484366 + -Hartree energ DENC = -10758.14726795 + -exchange EXHF = 2069.63470264 + -V(xc)+E(xc) XCENC = 1528.31056586 + PAW double counting = 61011.94056132 -60404.05430763 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.12106756 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.24869899 eV + + energy without entropy = -1021.24869899 energy(sigma->0) = -1021.24869899 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 31( 7) 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EBANDS = -4690.13157835 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.24873397 eV + + energy without entropy = -1021.24873397 energy(sigma->0) = -1021.24873397 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 31( 8) --------------------------------------- + + + POTLOK: cpu time 0.2798: real time 0.2957 + SETDIJ: cpu time 3.7122: real time 3.7136 + EDDAV: cpu time 28.3053: real time 28.3254 + DOS: cpu time 0.0013: real time 0.0012 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.3759: real time 32.4134 + + eigenvalue-minimisations : 3672 + total energy-change (2. order) :-0.1459607E-04 (-0.2158063E-04) + number of electron 762.0000029 magnetization 0.0000000 + augmentation part -16.2528485 magnetization 0.0023666 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55072.92484366 + -Hartree energ DENC = -10758.13431091 + -exchange EXHF = 2069.63417243 + -V(xc)+E(xc) XCENC = 1528.31037727 + PAW double counting = 61011.67646521 -60403.78902493 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.13454199 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.24874857 eV + + energy without entropy = -1021.24874857 energy(sigma->0) = -1021.24874857 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 31( 9) --------------------------------------- + + + POTLOK: cpu time 0.2771: real time 0.2958 + SETDIJ: cpu time 3.7175: real time 3.7194 + EDDAV: cpu time 28.1864: real time 28.2057 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.2603: real time 32.3002 + + eigenvalue-minimisations : 3600 + total energy-change (2. order) :-0.6873017E-05 (-0.9236941E-05) + number of electron 762.0000029 magnetization 0.0000000 + augmentation part -16.2529717 magnetization 0.0024351 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55072.92484366 + -Hartree energ DENC = -10758.12785345 + -exchange EXHF = 2069.63120929 + -V(xc)+E(xc) XCENC = 1528.30991014 + PAW double counting = 61011.60977815 -60403.72246532 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.13744859 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.24875544 eV + + energy without entropy = -1021.24875544 energy(sigma->0) = -1021.24875544 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 31( 10) --------------------------------------- + + + POTLOK: cpu time 0.2795: real time 0.2941 + SETDIJ: cpu time 3.7160: real time 3.7180 + EDDAV: cpu time 26.9008: real time 26.9204 + DOS: cpu time 0.0013: real time 0.0012 + CHARGE: cpu time 0.0770: real time 0.0770 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.9752: real time 31.0115 + + eigenvalue-minimisations : 2664 + total energy-change (2. order) :-0.2854912E-05 (-0.3894473E-05) + number of electron 762.0000029 magnetization 0.0000000 + augmentation part -16.2529081 magnetization 0.0024872 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55072.92484366 + -Hartree energ DENC = -10758.13187797 + -exchange EXHF = 2069.63390607 + -V(xc)+E(xc) XCENC = 1528.31026415 + PAW double counting = 61011.57538330 -60403.68781509 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.13673310 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.24875830 eV + + energy without entropy = -1021.24875830 energy(sigma->0) = -1021.24875830 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + 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-1021.24876087 energy(sigma->0) = -1021.24876087 + + d Force = 0.6556564E-02[ 0.162E-03, 0.130E-01] d Energy = 0.6480678E-02 0.759E-04 + d Force = 0.1358730E+01[ 0.124E+01, 0.147E+01] d Ewald = 0.1358722E+01 0.719E-05 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9835: real time 3.9853 + + +-------------------------------------------------------------------------------------------------------- + + + Conjugate gradient step on ions: + trial-energy change: -0.006481 1 .order -0.006557 -0.012952 -0.000162 + (g-gl).g = 0.111E-01 g.g = 0.109E-01 gl.gl = 0.191E-01 + g(Force) = 0.109E-01 g(Stress)= 0.000E+00 ortho =-0.196E-03 + gamma = 0.58186 + trial = 1.19997 + opt step = 1.21570 (harmonic = 1.21513) maximal distance =0.00710495 + next E = -1021.248762 (d E = -0.00648) + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 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-0.009915 -0.508583 -0.022666 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -1021.24876460 eV + + energy without entropy= -1021.24876460 energy(sigma->0) = -1021.24876460 + + d Force = 0.8348795E-06[-0.448E-06, 0.212E-05] d Energy = 0.3721488E-05-0.289E-05 + d Force = 0.1628745E-01[ 0.163E-01, 0.163E-01] d Ewald = 0.1628745E-01 0.303E-09 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 4.0036: real time 4.0069 + + +-------------------------------------------------------------------------------------------------------- + + + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0308: real time 0.0711 + FEWALD: cpu time 0.0063: real time 0.0065 + + real space projection operators: + total allocation : 64502.19 KBytes + max/ min on nodes : 4806.25 3675.81 + + ORTHCH: cpu time 0.2262: real time 0.2271 + LOOP+: cpu time 187.8079: real time 188.0402 + + +--------------------------------------- Ionic step 33 ------------------------------------------- + + + + +--------------------------------------- Iteration 33( 1) --------------------------------------- + + + POTLOK: cpu time 0.2701: real time 0.2702 + SETDIJ: cpu time 3.6941: real time 3.6959 + EDDAV: cpu time 25.9416: real time 25.9608 + DOS: cpu time 0.0060: real time 0.0062 + CHARGE: cpu time 0.0818: real time 0.0825 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 29.9948: real time 30.0167 + + eigenvalue-minimisations : 1904 + total energy-change (2. order) : 0.8254715E-01 (-0.5134956E+00) + number of electron 762.0000031 magnetization 0.0000000 + augmentation part -16.2554084 magnetization 0.0019612 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55074.16245090 + -Hartree energ DENC = -10756.93138414 + -exchange EXHF = 2069.61604053 + -V(xc)+E(xc) XCENC = 1528.30621208 + PAW double counting = 61011.50462657 -60403.61645640 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4689.99576276 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.16621701 eV + + energy without entropy = -1021.16621701 energy(sigma->0) = -1021.16621701 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 33( 2) --------------------------------------- + + + POTLOK: cpu time 0.2781: real time 0.2940 + SETDIJ: cpu time 3.7256: real time 3.7277 + EDDAV: cpu time 27.3838: real time 27.4034 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0765: real time 0.0765 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.4661: real time 31.5037 + + eigenvalue-minimisations : 3008 + total energy-change (2. order) :-0.8167328E-01 (-0.3656714E-01) + number of electron 762.0000032 magnetization 0.0000000 + augmentation part -16.2542051 magnetization 0.0018226 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55074.16245090 + -Hartree energ DENC = -10756.80503098 + -exchange EXHF = 2069.60976627 + -V(xc)+E(xc) XCENC = 1528.29910328 + PAW double counting = 61012.06935908 -60404.17643027 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.19516479 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.24789029 eV + + energy without entropy = -1021.24789029 energy(sigma->0) = -1021.24789029 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 33( 3) --------------------------------------- + + + POTLOK: cpu time 0.2786: real time 0.2950 + SETDIJ: cpu time 3.7199: real time 3.7220 + EDDAV: cpu time 27.8564: real time 27.8750 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0764: real time 0.0764 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.9334: real time 31.9704 + + eigenvalue-minimisations : 3312 + total energy-change (2. order) :-0.5838297E-02 (-0.3308077E-02) + number of electron 762.0000033 magnetization 0.0000000 + augmentation part -16.2526655 magnetization 0.0014338 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55074.16245090 + -Hartree energ DENC = -10756.87817068 + -exchange EXHF = 2069.64049801 + -V(xc)+E(xc) XCENC = 1528.30435058 + PAW double counting = 61011.68337173 -60403.78932276 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.16496257 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.25372859 eV + + energy without entropy = -1021.25372859 energy(sigma->0) = -1021.25372859 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 33( 4) --------------------------------------- + + + POTLOK: cpu time 0.2786: real time 0.2957 + SETDIJ: cpu time 3.7231: real time 3.7251 + EDDAV: cpu time 28.1368: real time 28.1561 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.2180: real time 32.2564 + + eigenvalue-minimisations : 3552 + total energy-change (2. order) : 0.2201202E-03 (-0.6945714E-03) + number of electron 762.0000033 magnetization 0.0000000 + augmentation part -16.2527029 magnetization 0.0010428 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55074.16245090 + -Hartree energ DENC = -10756.90023298 + -exchange EXHF = 2069.62994577 + -V(xc)+E(xc) XCENC = 1528.30536548 + PAW double counting = 61011.23694497 -60403.34570274 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.13033607 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.25350847 eV + + energy without entropy = -1021.25350847 energy(sigma->0) = -1021.25350847 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 33( 5) --------------------------------------- + + + POTLOK: cpu time 0.2788: real time 0.2949 + SETDIJ: cpu time 3.7156: real time 3.7174 + EDDAV: cpu time 27.9599: real time 27.9805 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0872: real time 0.0872 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.0435: real time 32.0821 + + eigenvalue-minimisations : 3424 + total energy-change (2. order) :-0.8653188E-04 (-0.2640739E-03) + number of electron 762.0000033 magnetization 0.0000000 + augmentation part -16.2532897 magnetization 0.0009206 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55074.16245090 + -Hartree energ DENC = -10756.89756701 + -exchange EXHF = 2069.62638851 + -V(xc)+E(xc) XCENC = 1528.30511403 + PAW double counting = 61010.95504542 -60403.06609270 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.12699035 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.25359500 eV + + energy without entropy = -1021.25359500 energy(sigma->0) = -1021.25359500 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 33( 6) --------------------------------------- + + + POTLOK: cpu time 0.2957: real time 0.2957 + SETDIJ: cpu time 3.7154: real time 3.7173 + EDDAV: cpu time 28.2011: real time 28.2202 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0765: real time 0.0765 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.2907: real time 32.3118 + + eigenvalue-minimisations : 3632 + total energy-change (2. order) :-0.3071938E-04 (-0.9982141E-04) + number of electron 762.0000033 magnetization 0.0000000 + augmentation part -16.2532402 magnetization 0.0008776 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55074.16245090 + -Hartree energ DENC = -10756.90804307 + -exchange EXHF = 2069.63099748 + -V(xc)+E(xc) XCENC = 1528.30598582 + PAW double counting = 61010.74531118 -60402.85615671 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.12222753 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.25362572 eV + + energy without entropy = -1021.25362572 energy(sigma->0) = -1021.25362572 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 33( 7) --------------------------------------- + + + POTLOK: cpu time 0.2832: real time 0.2957 + SETDIJ: cpu time 3.7195: real time 3.7209 + EDDAV: cpu time 28.1796: real time 28.1985 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0763: real time 0.0763 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.2607: real time 32.2935 + + eigenvalue-minimisations : 3624 + total energy-change (2. order) :-0.2665216E-04 (-0.3800455E-04) + number of electron 762.0000033 magnetization 0.0000000 + augmentation part -16.2533606 magnetization 0.0009112 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55074.16245090 + -Hartree energ DENC = -10756.90001448 + -exchange EXHF = 2069.62670262 + -V(xc)+E(xc) XCENC = 1528.30547662 + PAW double counting = 61010.64705676 -60402.75811416 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.12526684 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.25365237 eV + + energy without entropy = -1021.25365237 energy(sigma->0) = -1021.25365237 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 33( 8) --------------------------------------- + + + POTLOK: cpu time 0.2787: real time 0.2952 + SETDIJ: cpu time 3.7187: real time 3.7208 + EDDAV: cpu time 28.1426: real time 28.1633 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.2195: real time 32.2588 + + eigenvalue-minimisations : 3616 + total energy-change (2. order) :-0.9511848E-05 (-0.1486743E-04) + number of electron 762.0000034 magnetization 0.0000000 + augmentation part -16.2532943 magnetization 0.0008891 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55074.16245090 + -Hartree energ DENC = -10756.90474723 + -exchange EXHF = 2069.62971614 + -V(xc)+E(xc) XCENC = 1528.30589446 + PAW double counting = 61010.58887513 -60402.69968133 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.12422616 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.25366188 eV + + energy without entropy = -1021.25366188 energy(sigma->0) = -1021.25366188 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 33( 9) --------------------------------------- + + + POTLOK: cpu time 0.2815: real time 0.2958 + SETDIJ: cpu time 3.7196: real time 3.7215 + EDDAV: cpu time 27.8991: real time 27.9193 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.9796: real time 32.0160 + + eigenvalue-minimisations : 3408 + total energy-change (2. order) :-0.5053575E-05 (-0.6426388E-05) + number of electron 762.0000034 magnetization 0.0000000 + augmentation part -16.2533916 magnetization 0.0008629 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55074.16245090 + -Hartree energ DENC = -10756.90007517 + -exchange EXHF = 2069.62723822 + -V(xc)+E(xc) XCENC = 1528.30556154 + PAW double counting = 61010.54919990 -60402.66010581 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.12599272 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.25366694 eV + + energy without entropy = -1021.25366694 energy(sigma->0) = -1021.25366694 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + 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-0.004907 1 .order -0.004846 -0.008776 -0.000915 + (g-gl).g = 0.704E-02 g.g = 0.731E-02 gl.gl = 0.109E-01 + g(Force) = 0.731E-02 g(Stress)= 0.000E+00 ortho =-0.285E-04 + gamma = 0.64530 + trial = 1.20312 + opt step = 1.33634 (harmonic = 1.34321) maximal distance =0.00563812 + next E = -1021.253722 (d E = -0.00496) + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0273: real time 0.0921 + FEWALD: cpu time 0.0046: real time 0.0046 + + real space projection operators: + total allocation : 64503.19 KBytes + max/ min on nodes : 4805.62 3675.50 + + ORTHCH: cpu time 0.2141: real time 0.2141 + LOOP+: cpu time 443.3651: real time 443.8559 + + +--------------------------------------- Ionic step 34 ------------------------------------------- + + + + +--------------------------------------- Iteration 34( 1) --------------------------------------- + + + POTLOK: cpu time 0.2659: real time 0.2659 + SETDIJ: cpu time 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--------------------------------------------------- + free energy TOTEN = -1021.25265305 eV + + energy without entropy = -1021.25265305 energy(sigma->0) = -1021.25265305 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 34( 2) --------------------------------------- + + + POTLOK: cpu time 0.2818: real time 0.2964 + SETDIJ: cpu time 3.7052: real time 3.7072 + EDDAV: cpu time 27.3446: real time 27.3629 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0763: real time 0.0764 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.4101: real time 31.4450 + + eigenvalue-minimisations : 3032 + total energy-change (2. order) :-0.1003455E-02 (-0.4502426E-03) + number of electron 762.0000034 magnetization 0.0000000 + augmentation part -16.2533976 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0.001169 -0.605460 -0.016028 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -1021.25373156 eV + + energy without entropy= -1021.25373156 energy(sigma->0) = -1021.25373156 + + d Force = 0.5006199E-04[-0.123E-05, 0.101E-03] d Energy = 0.6045454E-04-0.104E-04 + d Force = 0.1259594E+00[ 0.125E+00, 0.127E+00] d Ewald = 0.1259594E+00 0.754E-08 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9747: real time 3.9767 + + +-------------------------------------------------------------------------------------------------------- + + + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0274: real time 0.0657 + FEWALD: cpu time 0.0044: real time 0.0044 + + real space projection operators: + total allocation : 64498.56 KBytes + max/ min on nodes : 4802.81 3673.94 + + ORTHCH: cpu time 0.2134: real time 0.2134 + LOOP+: cpu time 284.0439: real time 284.3460 + + +--------------------------------------- Ionic step 35 ------------------------------------------- + + + + +--------------------------------------- Iteration 35( 1) --------------------------------------- + + + POTLOK: cpu time 0.2660: real time 0.2664 + SETDIJ: cpu time 3.7108: real time 3.7122 + EDDAV: cpu time 25.8513: real time 25.8698 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.9074: real time 29.9278 + + eigenvalue-minimisations : 1888 + total energy-change (2. order) : 0.5187881E-01 (-0.3224279E+00) + number of electron 762.0000035 magnetization 0.0000000 + augmentation part -16.2544864 magnetization -0.0000656 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55074.67396622 + -Hartree energ DENC = -10756.40993785 + -exchange EXHF = 2069.61804605 + -V(xc)+E(xc) XCENC = 1528.30344914 + PAW double counting = 61010.44680676 -60402.55749260 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.04171530 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.20185202 eV + + energy without entropy = -1021.20185202 energy(sigma->0) = -1021.20185202 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 35( 2) --------------------------------------- + + + POTLOK: cpu time 0.2822: real time 0.2952 + SETDIJ: cpu time 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--------------------------------------------------- + free energy TOTEN = -1021.25268211 eV + + energy without entropy = -1021.25268211 energy(sigma->0) = -1021.25268211 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 35( 3) --------------------------------------- + + + POTLOK: cpu time 0.2816: real time 0.2978 + SETDIJ: cpu time 3.7040: real time 3.7059 + EDDAV: cpu time 27.7309: real time 27.7498 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0769: real time 0.0769 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.7954: real time 31.8324 + + eigenvalue-minimisations : 3288 + total energy-change (2. order) :-0.3823209E-02 (-0.2137932E-02) + number of electron 762.0000036 magnetization 0.0000000 + augmentation part -16.2536309 magnetization 0.0003407 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55074.67396622 + -Hartree energ DENC = -10756.38103161 + -exchange EXHF = 2069.63216122 + -V(xc)+E(xc) XCENC = 1528.30181029 + PAW double counting = 61010.65824386 -60402.76512375 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.14155710 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.25650532 eV + + energy without entropy = -1021.25650532 energy(sigma->0) = -1021.25650532 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 35( 4) --------------------------------------- + + + POTLOK: cpu time 0.2779: real 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Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.25638361 eV + + energy without entropy = -1021.25638361 energy(sigma->0) = -1021.25638361 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 35( 5) --------------------------------------- + + + POTLOK: cpu time 0.2778: real time 0.2945 + SETDIJ: cpu time 3.7004: real time 3.7025 + EDDAV: cpu time 27.9287: real time 27.9481 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.9861: real time 32.0243 + + eigenvalue-minimisations : 3480 + total energy-change (2. order) :-0.5015208E-04 (-0.1748024E-03) + number of electron 762.0000036 magnetization 0.0000000 + augmentation part -16.2534873 magnetization 0.0004115 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55074.67396622 + -Hartree energ DENC = -10756.39190941 + -exchange EXHF = 2069.62762642 + -V(xc)+E(xc) XCENC = 1528.30316463 + PAW double counting = 61010.32398669 -60402.43308343 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.12521044 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.25643376 eV + + energy without entropy = -1021.25643376 energy(sigma->0) = -1021.25643376 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 35( 6) --------------------------------------- + + + 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+ + d Force = 0.2685340E-02[ 0.156E-03, 0.522E-02] d Energy = 0.2752570E-02-0.672E-04 + d Force = 0.3855595E+00[ 0.337E+00, 0.434E+00] d Ewald = 0.3855560E+00 0.358E-05 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9875: real time 3.9894 + + +-------------------------------------------------------------------------------------------------------- + + + Conjugate gradient step on ions: + trial-energy change: -0.002753 1 .order -0.002685 -0.005215 -0.000156 + (g-gl).g = 0.427E-02 g.g = 0.425E-02 gl.gl = 0.731E-02 + g(Force) = 0.425E-02 g(Stress)= 0.000E+00 ortho =-0.922E-05 + gamma = 0.58453 + trial = 1.22976 + opt step = 1.26471 (harmonic = 1.26757) maximal distance =0.00387660 + next E = -1021.256486 (d E = -0.00275) + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0272: real time 0.0900 + FEWALD: cpu time 0.0045: real time 0.0045 + + real space projection operators: + total allocation : 64497.00 KBytes + max/ min on nodes : 4802.75 3673.69 + + ORTHCH: cpu time 0.2130: real time 0.2130 + LOOP+: cpu time 411.3984: real time 411.8599 + + +--------------------------------------- Ionic step 36 ------------------------------------------- + + + + +--------------------------------------- Iteration 36( 1) --------------------------------------- + + + POTLOK: cpu time 0.2665: real time 0.2665 + SETDIJ: cpu time 3.6967: real time 3.6989 + EDDAV: cpu time 25.9921: real time 26.0110 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0764: real time 0.0764 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.0339: real time 30.0549 + + eigenvalue-minimisations : 1992 + total energy-change (2. order) : 0.4101000E-04 (-0.2597306E-03) + number of electron 762.0000036 magnetization 0.0000000 + augmentation part -16.2536009 magnetization 0.0004623 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55074.68349758 + -Hartree energ DENC = -10756.38761733 + -exchange EXHF = 2069.62906020 + -V(xc)+E(xc) XCENC = 1528.30344130 + PAW double counting = 61010.18401975 -60402.29374082 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.12106579 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.25644227 eV + + energy without entropy = -1021.25644227 energy(sigma->0) = -1021.25644227 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 36( 2) --------------------------------------- + + + POTLOK: cpu time 0.2788: real time 0.2972 + 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0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.25648437 eV + + energy without entropy = -1021.25648437 energy(sigma->0) = -1021.25648437 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 36( 3) --------------------------------------- + + + POTLOK: cpu time 0.2810: real time 0.2947 + SETDIJ: cpu time 3.7147: real time 3.7167 + EDDAV: cpu time 27.7976: real time 27.8181 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0764: real time 0.0764 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.8719: real time 31.9081 + + eigenvalue-minimisations : 3336 + total energy-change (2. order) :-0.3882298E-05 (-0.2437841E-05) + number of electron 762.0000036 magnetization 0.0000000 + augmentation part -16.2536441 magnetization 0.0004855 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55074.68349758 + -Hartree energ DENC = -10756.38768244 + -exchange EXHF = 2069.62900765 + -V(xc)+E(xc) XCENC = 1528.30340703 + PAW double counting = 61010.18060236 -60402.29029566 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.12098760 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.25648825 eV + + energy without entropy = -1021.25648825 energy(sigma->0) = -1021.25648825 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 36( 4) --------------------------------------- + + + POTLOK: cpu time 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real space projection operators: + total allocation : 64492.81 KBytes + max/ min on nodes : 4803.38 3674.62 + + ORTHCH: cpu time 0.2124: real time 0.2124 + LOOP+: cpu time 188.4623: real time 188.6774 + + +--------------------------------------- Ionic step 37 ------------------------------------------- + + + + +--------------------------------------- Iteration 37( 1) --------------------------------------- + + + POTLOK: cpu time 0.2673: real time 0.2673 + SETDIJ: cpu time 3.7162: real time 3.7181 + EDDAV: cpu time 25.9306: real time 25.9492 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0764: real time 0.0764 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.9925: real time 30.0130 + + eigenvalue-minimisations : 1896 + total energy-change (2. order) : 0.2836908E-01 (-0.1756465E+00) + number of electron 762.0000036 magnetization 0.0000000 + augmentation part -16.2540701 magnetization 0.0000318 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55074.27090145 + -Hartree energ DENC = -10756.77452243 + -exchange EXHF = 2069.62505136 + -V(xc)+E(xc) XCENC = 1528.30378910 + PAW double counting = 61010.18157482 -60402.29120108 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.11486749 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.22811917 eV + + energy without entropy = -1021.22811917 energy(sigma->0) = -1021.22811917 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 37( 2) --------------------------------------- + + + POTLOK: cpu time 0.2821: real time 0.2963 + SETDIJ: cpu time 3.7103: real 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magnetization 0.0001005 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55074.27090145 + -Hartree energ DENC = -10756.75666583 + -exchange EXHF = 2069.63165884 + -V(xc)+E(xc) XCENC = 1528.30302140 + PAW double counting = 61010.67765320 -60402.78604496 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.16978882 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.25810961 eV + + energy without entropy = -1021.25810961 energy(sigma->0) = -1021.25810961 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 37( 4) --------------------------------------- + + + POTLOK: cpu time 0.2773: real 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----------------------------------------------------------------------------------- + total drift: 0.058813 -0.648577 0.002300 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -1021.25808073 eV + + energy without entropy= -1021.25808073 energy(sigma->0) = -1021.25808073 + + d Force = 0.1575742E-02[ 0.264E-03, 0.289E-02] d Energy = 0.1592214E-02-0.165E-04 + d Force =-0.4125950E+00[-0.441E+00,-0.385E+00] d Ewald =-0.4125961E+00 0.109E-05 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9779: real time 3.9797 + + +-------------------------------------------------------------------------------------------------------- + + + Conjugate gradient step on ions: + trial-energy change: -0.001592 1 .order -0.001576 -0.002887 -0.000264 + (g-gl).g = 0.233E-02 g.g = 0.233E-02 gl.gl = 0.425E-02 + g(Force) = 0.233E-02 g(Stress)= 0.000E+00 ortho = 0.984E-05 + gamma = 0.54945 + trial = 1.23675 + opt step = 1.35641 (harmonic = 1.36136) maximal distance =0.00288791 + next E = -1021.258094 (d E = -0.00161) + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0272: real time 0.0711 + FEWALD: cpu time 0.0044: real time 0.0044 + + real space projection operators: + total allocation : 64489.56 KBytes + max/ min on nodes : 4803.56 3674.00 + + ORTHCH: cpu time 0.2120: real time 0.2126 + LOOP+: cpu time 381.2806: real time 381.7082 + + +--------------------------------------- Ionic step 38 ------------------------------------------- + + + + +--------------------------------------- Iteration 38( 1) --------------------------------------- + + + POTLOK: cpu time 0.2668: real time 0.2668 + SETDIJ: cpu time 3.6940: real time 3.6958 + EDDAV: cpu 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--------------------------------------------------- + free energy TOTEN = -1021.24595785 eV + + energy without entropy = -1021.24595785 energy(sigma->0) = -1021.24595785 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 39( 2) --------------------------------------- + + + POTLOK: cpu time 0.2786: real time 0.2949 + SETDIJ: cpu time 3.7039: real time 3.7060 + EDDAV: cpu time 27.3773: real time 27.3975 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0767: real time 0.0767 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.4387: real time 31.4774 + + eigenvalue-minimisations : 3032 + total energy-change (2. order) :-0.1207069E-01 (-0.5462470E-02) + number of electron 762.0000038 magnetization 0.0000000 + augmentation part -16.2530768 magnetization -0.0002743 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55073.62361775 + -Hartree energ DENC = -10757.36033257 + -exchange EXHF = 2069.63146475 + -V(xc)+E(xc) XCENC = 1528.30548006 + PAW double counting = 61011.17868338 -60403.29063512 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.21202930 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.25802854 eV + + energy without entropy = -1021.25802854 energy(sigma->0) = -1021.25802854 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 39( 3) --------------------------------------- + + + POTLOK: cpu time 0.2773: real time 0.2943 + SETDIJ: cpu time 3.7017: real time 3.7040 + EDDAV: cpu time 27.8259: real time 27.8466 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0764: real time 0.0764 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.8834: real time 31.9234 + + eigenvalue-minimisations : 3288 + total energy-change (2. order) :-0.8750814E-03 (-0.4925482E-03) + number of electron 762.0000039 magnetization 0.0000000 + augmentation part -16.2534073 magnetization -0.0001684 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55073.62361775 + -Hartree energ DENC = -10757.37731703 + -exchange EXHF = 2069.63690933 + -V(xc)+E(xc) XCENC = 1528.30634284 + PAW double counting = 61011.31712383 -60403.42929856 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.20200429 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.25890362 eV + + energy without entropy = -1021.25890362 energy(sigma->0) = -1021.25890362 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 39( 4) --------------------------------------- + + + POTLOK: cpu time 0.2822: real time 0.2948 + SETDIJ: cpu time 3.7026: real time 3.7047 + EDDAV: cpu time 28.1825: real time 28.2023 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0771: real time 0.0772 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.2467: real time 32.2811 + + eigenvalue-minimisations : 3592 + total energy-change (2. order) : 0.4060321E-04 (-0.1067058E-03) + number of electron 762.0000039 magnetization 0.0000000 + augmentation part -16.2533391 magnetization -0.0000638 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55073.62361775 + -Hartree energ DENC = -10757.39480099 + -exchange EXHF = 2069.63987403 + -V(xc)+E(xc) XCENC = 1528.30750890 + PAW double counting = 61011.37775828 -60403.48944976 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.18909375 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.25886302 eV + + energy without entropy = -1021.25886302 energy(sigma->0) = -1021.25886302 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 39( 5) --------------------------------------- + + + POTLOK: cpu time 0.2824: real time 0.2986 + SETDIJ: cpu time 3.7036: real time 3.7050 + EDDAV: cpu time 27.9177: real time 27.9388 + DOS: cpu time 0.0013: real time 0.0012 + CHARGE: cpu time 0.0773: real time 0.0773 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.9830: real time 32.0217 + + eigenvalue-minimisations : 3440 + total energy-change (2. order) :-0.1638367E-04 (-0.4315950E-04) + number of electron 762.0000039 magnetization 0.0000000 + augmentation part -16.2530698 magnetization -0.0000371 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55073.62361775 + -Hartree energ DENC = -10757.39695636 + -exchange EXHF = 2069.63831367 + -V(xc)+E(xc) XCENC = 1528.30760863 + PAW double counting = 61011.42371636 -60403.53565695 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.18524501 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.25887940 eV + + energy without entropy = -1021.25887940 energy(sigma->0) = -1021.25887940 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 39( 6) --------------------------------------- + + + POTLOK: cpu time 0.2942: real time 0.2949 + SETDIJ: cpu time 3.7026: real time 3.7040 + EDDAV: cpu time 28.2124: real time 28.2331 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0761: real time 0.0761 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.2873: real time 32.3101 + + eigenvalue-minimisations : 3640 + total energy-change (2. order) :-0.5142459E-05 (-0.1595710E-04) + number of electron 762.0000039 magnetization 0.0000000 + augmentation part -16.2530115 magnetization -0.0000240 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55073.62361775 + -Hartree energ DENC = -10757.39880793 + -exchange EXHF = 2069.63844024 + -V(xc)+E(xc) XCENC = 1528.30762844 + PAW double counting = 61011.45857490 -60403.57151039 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.18255006 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.25888455 eV + + energy without entropy = -1021.25888455 energy(sigma->0) = -1021.25888455 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 39( 7) --------------------------------------- + + + POTLOK: cpu time 0.2792: real time 0.2941 + SETDIJ: cpu time 3.7111: real time 3.7133 + EDDAV: cpu time 28.0757: real time 28.0949 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.1451: real time 32.1813 + + eigenvalue-minimisations : 3544 + total energy-change (2. order) :-0.4489621E-05 (-0.6037698E-05) + number of electron 762.0000039 magnetization 0.0000000 + augmentation part -16.2529714 magnetization -0.0000328 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55073.62361775 + -Hartree energ DENC = -10757.40337788 + -exchange EXHF = 2069.63940808 + -V(xc)+E(xc) XCENC = 1528.30779783 + PAW double counting = 61011.47598955 -60403.58958649 + entropy T*S EENTRO = -0.00000000 + eigenvalues 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--------------------------------------------------- + free energy TOTEN = -1021.24880852 eV + + energy without entropy = -1021.24880852 energy(sigma->0) = -1021.24880852 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 41( 2) --------------------------------------- + + + POTLOK: cpu time 0.2788: real time 0.2951 + SETDIJ: cpu time 3.7023: real time 3.7038 + EDDAV: cpu time 27.3099: real time 27.3304 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0767: real time 0.0767 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.3699: real time 31.4081 + + eigenvalue-minimisations : 3016 + total energy-change (2. order) :-0.9845758E-02 (-0.4353479E-02) + number of electron 762.0000041 magnetization 0.0000000 + augmentation part -16.2529942 magnetization -0.0001685 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55073.59384933 + -Hartree energ DENC = -10757.43837992 + -exchange EXHF = 2069.63527413 + -V(xc)+E(xc) XCENC = 1528.30615069 + PAW double counting = 61011.62402140 -60403.73836907 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.16646018 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.25865428 eV + + energy without entropy = -1021.25865428 energy(sigma->0) = -1021.25865428 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 41( 3) --------------------------------------- + + + POTLOK: cpu time 0.2775: real 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-0.708602 0.046596 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -1021.25967135 eV + + energy without entropy= -1021.25967135 energy(sigma->0) = -1021.25967135 + + d Force = 0.3502494E-03[ 0.104E-03, 0.596E-03] d Energy = 0.3519164E-03-0.167E-05 + d Force = 0.1992598E+00[ 0.194E+00, 0.205E+00] d Ewald = 0.1992610E+00-0.120E-05 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9759: real time 3.9777 + + +-------------------------------------------------------------------------------------------------------- + + + Conjugate gradient step on ions: + trial-energy change: -0.000352 1 .order -0.000350 -0.000596 -0.000104 + (g-gl).g = 0.422E-03 g.g = 0.462E-03 gl.gl = 0.685E-03 + g(Force) = 0.462E-03 g(Stress)= 0.000E+00 ortho = 0.141E-04 + gamma = 0.61672 + trial = 1.26680 + opt step = 1.53592 (harmonic = 1.53592) maximal distance =0.00190190 + next E = -1021.259681 (d E = -0.00036) + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0274: real time 0.0893 + FEWALD: cpu time 0.0044: real time 0.0044 + + real space projection operators: + total allocation : 64495.06 KBytes + max/ min on nodes : 4803.06 3672.62 + + ORTHCH: cpu time 0.2137: real time 0.2137 + LOOP+: cpu time 316.8321: real time 317.2160 + + +--------------------------------------- Ionic step 44 ------------------------------------------- + + + + +--------------------------------------- Iteration 44( 1) --------------------------------------- + + + POTLOK: cpu time 0.2674: real time 0.2674 + SETDIJ: cpu time 3.7201: real time 3.7221 + EDDAV: cpu time 26.0450: real time 26.0640 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0774: 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energy(sigma->0) = -1021.25938693 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 44( 2) --------------------------------------- + + + POTLOK: cpu time 0.2782: real time 0.2951 + SETDIJ: cpu time 3.7125: real time 3.7145 + EDDAV: cpu time 27.5246: real time 27.5440 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.5955: real time 31.6339 + + eigenvalue-minimisations : 2992 + total energy-change (2. order) :-0.2800412E-03 (-0.1198720E-03) + number of electron 762.0000046 magnetization 0.0000000 + augmentation part -16.2526671 magnetization -0.0000613 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55073.82851516 + -Hartree energ DENC = -10757.22068646 + -exchange EXHF = 2069.64177256 + -V(xc)+E(xc) XCENC = 1528.30735506 + PAW double counting = 61011.52556370 -60403.64198682 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.15612784 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.25966697 eV + + energy without entropy = -1021.25966697 energy(sigma->0) = -1021.25966697 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 44( 3) --------------------------------------- + + + POTLOK: cpu time 0.2783: real time 0.2951 + SETDIJ: cpu time 3.6904: real time 3.6924 + EDDAV: cpu time 27.9239: real time 27.9444 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0807: real time 0.0808 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.9755: real time 32.0147 + + eigenvalue-minimisations : 3328 + total energy-change (2. order) :-0.1895976E-04 (-0.1167806E-04) + number of electron 762.0000046 magnetization 0.0000000 + augmentation part -16.2526490 magnetization -0.0000576 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55073.82851516 + -Hartree energ DENC = -10757.21990718 + -exchange EXHF = 2069.64181747 + -V(xc)+E(xc) XCENC = 1528.30737984 + PAW double counting = 61011.52792250 -60403.64441288 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.15692852 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.25968593 eV + + energy without entropy = -1021.25968593 energy(sigma->0) = -1021.25968593 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 44( 4) --------------------------------------- + + + POTLOK: cpu time 0.2794: real time 0.2949 + SETDIJ: cpu time 3.6995: real time 3.7014 + EDDAV: cpu time 27.7849: real time 27.8041 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0772: real time 0.0776 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.8431: real time 31.8800 + + eigenvalue-minimisations : 3376 + total energy-change (2. order) : 0.6445407E-07 (-0.2659495E-05) + number of electron 762.0000046 magnetization 0.0000000 + augmentation part -16.2526109 magnetization -0.0000556 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55073.82851516 + -Hartree energ DENC = -10757.21947346 + -exchange EXHF = 2069.64210926 + -V(xc)+E(xc) XCENC = 1528.30743780 + PAW double counting = 61011.53170843 -60403.64834611 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.15756463 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.25968586 eV + + energy without entropy = -1021.25968586 energy(sigma->0) = -1021.25968586 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 44( 5) --------------------------------------- + + + POTLOK: cpu time 0.2798: real time 0.2947 + SETDIJ: cpu time 3.6992: real time 3.7011 + EDDAV: cpu time 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-1021.25987075 eV + + energy without entropy= -1021.25987075 energy(sigma->0) = -1021.25987075 + + d Force = 0.1763399E-03[-0.101E-03, 0.454E-03] d Energy = 0.1848054E-03-0.847E-05 + d Force = 0.1652242E+00[ 0.159E+00, 0.171E+00] d Ewald = 0.1652241E+00 0.101E-06 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9834: real time 3.9854 + + +-------------------------------------------------------------------------------------------------------- + + + Conjugate gradient step on ions: + trial-energy change: -0.000185 1 .order -0.000176 -0.000454 0.000101 + (g-gl).g = 0.308E-03 g.g = 0.343E-03 gl.gl = 0.462E-03 + g(Force) = 0.343E-03 g(Stress)= 0.000E+00 ortho = 0.811E-06 + gamma = 0.66786 + trial = 1.32063 + opt step = 1.09690 (harmonic = 1.07989) maximal distance =0.00132807 + next E = -1021.259879 (d E = -0.00019) + + 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1920 + total energy-change (2. order) : 0.1488285E-03 (-0.9317277E-03) + number of electron 762.0000049 magnetization 0.0000000 + augmentation part -16.2524942 magnetization 0.0002495 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55073.96662405 + -Hartree energ DENC = -10757.06991046 + -exchange EXHF = 2069.64232590 + -V(xc)+E(xc) XCENC = 1528.30754736 + PAW double counting = 61011.57792578 -60403.69583979 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.16810410 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.25972137 eV + + energy without entropy = -1021.25972137 energy(sigma->0) = -1021.25972137 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + 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energy without entropy= -1021.26002824 energy(sigma->0) = -1021.26002824 + + d Force = 0.1518208E-03[ 0.531E-04, 0.251E-03] d Energy = 0.1507039E-03 0.112E-05 + d Force = 0.2055336E+00[ 0.203E+00, 0.208E+00] d Ewald = 0.2055352E+00-0.164E-05 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9872: real time 3.9890 + + +-------------------------------------------------------------------------------------------------------- + + + Conjugate gradient step on ions: + trial-energy change: -0.000151 1 .order -0.000152 -0.000251 -0.000053 + (g-gl).g = 0.158E-03 g.g = 0.184E-03 gl.gl = 0.343E-03 + g(Force) = 0.184E-03 g(Stress)= 0.000E+00 ortho = 0.262E-04 + gamma = 0.46085 + trial = 1.27588 + opt step = 1.61874 (harmonic = 1.61874) maximal distance =0.00130944 + next E = -1021.260036 (d E = -0.00016) + + +-------------------------------------------------------------------------------------------------------- + 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magnetization 0.0000000 + augmentation part -16.2527032 magnetization 0.0002154 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55074.22667712 + -Hartree energ DENC = -10756.81056636 + -exchange EXHF = 2069.64129392 + -V(xc)+E(xc) XCENC = 1528.30681949 + PAW double counting = 61011.49641958 -60403.61352996 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.16659139 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.25987385 eV + + energy without entropy = -1021.25987385 energy(sigma->0) = -1021.25987385 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 48( 2) 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EBANDS = -4690.16613394 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.26002910 eV + + energy without entropy = -1021.26002910 energy(sigma->0) = -1021.26002910 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 48( 3) --------------------------------------- + + + POTLOK: cpu time 0.2781: real time 0.2963 + SETDIJ: cpu time 3.7125: real time 3.7139 + EDDAV: cpu time 27.7564: real time 27.7768 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0765: real time 0.0766 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.8256: real time 31.8657 + + eigenvalue-minimisations : 3392 + total energy-change (2. order) :-0.9379512E-05 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0.010180 -0.741648 0.038359 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -1021.26013387 eV + + energy without entropy= -1021.26013387 energy(sigma->0) = -1021.26013387 + + d Force = 0.9477738E-04[-0.234E-04, 0.213E-03] d Energy = 0.9560378E-04-0.826E-06 + d Force = 0.2349809E+00[ 0.232E+00, 0.238E+00] d Ewald = 0.2349803E+00 0.619E-06 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9682: real time 3.9702 + + +-------------------------------------------------------------------------------------------------------- + + + Conjugate gradient step on ions: + trial-energy change: -0.000096 1 .order -0.000095 -0.000213 0.000023 + (g-gl).g = 0.136E-03 g.g = 0.151E-03 gl.gl = 0.184E-03 + g(Force) = 0.151E-03 g(Stress)= 0.000E+00 ortho = 0.103E-04 + gamma = 0.73879 + trial = 1.34445 + opt step = 1.21154 (harmonic = 1.21154) maximal distance =0.00088429 + next E = -1021.260134 (d E = -0.00010) + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0272: real time 0.0682 + FEWALD: cpu time 0.0044: real time 0.0044 + + real space projection operators: + total allocation : 64496.44 KBytes + max/ min on nodes : 4801.06 3671.38 + + ORTHCH: cpu time 0.2111: real time 0.2119 + LOOP+: cpu time 288.3074: real time 288.6289 + + +--------------------------------------- Ionic step 50 ------------------------------------------- + + + + +--------------------------------------- Iteration 50( 1) --------------------------------------- + + + POTLOK: cpu time 0.2671: real time 0.2672 + SETDIJ: cpu time 3.7164: real time 3.7185 + EDDAV: cpu time 25.8640: real time 25.8806 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0772: 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0.032693 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -1021.26023782 eV + + energy without entropy= -1021.26023782 energy(sigma->0) = -1021.26023782 + + d Force = 0.1089687E-03[ 0.341E-04, 0.184E-03] d Energy = 0.1021090E-03 0.686E-05 + d Force = 0.9776253E-01[ 0.961E-01, 0.994E-01] d Ewald = 0.9776187E-01 0.659E-06 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9781: real time 3.9800 + + +-------------------------------------------------------------------------------------------------------- + + + Conjugate gradient step on ions: + trial-energy change: -0.000102 1 .order -0.000109 -0.000184 -0.000034 + (g-gl).g = 0.119E-03 g.g = 0.130E-03 gl.gl = 0.151E-03 + g(Force) = 0.130E-03 g(Stress)= 0.000E+00 ortho = 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MPI-rank0 63374. kBytes +======================================================================= + + base : 30000. kBytes + nonlr-proj: 6400. kBytes + fftplans : 2850. kBytes + grid : 7961. kBytes + one-center: 294. kBytes + HF : 409. kBytes + wavefun : 2197. kBytes + fock_wrk : 13263. kBytes + + + + General timing and accounting informations for this job: + ======================================================== + + Total CPU time used (sec): 37136.449 + User time (sec): 36716.122 + System time (sec): 420.328 + Elapsed time (sec): 37177.532 + + Maximum memory used (kb): 330072. + Average memory used (kb): N/A + + Minor page faults: 2277587 + Major page faults: 1494 + Voluntary context switches: 90430 diff --git a/tests/data/vasp/v_O_s1_0/Bond_Distortion_-60.0%/CONTCAR b/tests/data/vasp/v_O_s1_0/Bond_Distortion_-60.0%/CONTCAR new file mode 100644 index 0000000..df722b3 --- /dev/null +++ b/tests/data/vasp/v_O_s1_0/Bond_Distortion_-60.0%/CONTCAR @@ -0,0 +1,199 @@ +-60.0% N(Distort)=2 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0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 diff --git a/tests/data/vasp/v_O_s1_0/Bond_Distortion_-60.0%/OUTCAR b/tests/data/vasp/v_O_s1_0/Bond_Distortion_-60.0%/OUTCAR new file mode 100644 index 0000000..28b5b1d --- /dev/null +++ b/tests/data/vasp/v_O_s1_0/Bond_Distortion_-60.0%/OUTCAR @@ -0,0 +1,161170 @@ + vasp.6.4.1 05Apr23 (build Jun 14 2023 15:52:41) gamma-only + executed on HPECrayEX_GCC date 2023.08.28 13:10:19 + running 128 mpi-ranks, with 1 threads/rank, on 1 nodes + distrk: each k-point on 128 cores, 1 groups + distr: one band on NCORE= 16 cores, 8 groups + + +-------------------------------------------------------------------------------------------------------- + + + INCAR: + ALGO = Normal + EDIFFG = -0.01 + ENCUT = 550 + HFSCREEN = 0.2 + IBRION = 2 + ISIF = 2 + ISMEAR = 0 + ISPIN = 2 + ISYM = 0 + LASPH = True + LCHARG = False + LHFCALC = True + LORBIT = 14 + LREAL = Auto + LWAVE = False + NCORE = 16 + NEDOS = 2000 + NELM = 40 + NSW = 300 + PREC = Accurate + PRECFOCK = Fast + SIGMA = 0.05 + NELECT = 762.0 + NUPDOWN = 0 + EDIFF = 1e-06 + ROPT = 1e-3 1e-3 + AEXX = 0.25 + + POTCAR: PAW_PBE Ce 23Dec2003 + POTCAR: PAW_PBE O 08Apr2002 + ----------------------------------------------------------------------------- +| | +| W W AA RRRRR N N II N N GGGG !!! | +| W W A A R R NN N II NN N G G !!! | +| W W A A R R N N N II N N N G !!! | +| W WW W AAAAAA RRRRR N N N II N N N G GGG ! | +| WW WW A A R R N NN II N NN G G | +| W W A A R R N N II N N GGGG !!! | +| | +| You use a magnetic or noncollinear calculation, but did not specify | +| the initial magnetic moment with the MAGMOM tag. Note that a | +| default of 0 will be used for all atoms. This ferromagnetic setup | +| may break the symmetry of the crystal, in particular it may rule | +| out finding an antiferromagnetic solution. Thence, we recommend | +| setting the initial magnetic moment manually or verifying carefully | +| that this magnetic setup is desired. | +| | + ----------------------------------------------------------------------------- + + POTCAR: PAW_PBE Ce 23Dec2003 + SHA256 = 00bd3101dba980d69718c826e9aff48526de61f93249f80fb0d1cde9afca69b7 Ce/POTCAR + COPYR = (c) Copyright 23Dec2003 Georg Kresse + COPYR = This file is part of the software VASP. Any use, copying, and all other rights are regul + COPYR = If you do not have a valid VASP license, you may not use, copy or distribute this file. + VRHFIN =Ce : [core= Kr 4d10] + LEXCH = PE + EATOM = 1063.0861 eV, 78.1346 Ry + + TITEL = PAW_PBE Ce 23Dec2003 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.800 partial core radius + POMASS = 140.115; ZVAL = 12.000 mass and valenz + RCORE = 2.700 outmost cutoff radius + RWIGS = 2.500; RWIGS = 1.323 wigner-seitz radius (au A) + ENMAX = 273.042; ENMIN = 204.781 eV + RCLOC = 1.810 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 580.196 + DEXC = 0.000 + RMAX = 2.749 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.810 radius for radial grids + RDEPT = 2.162 core radius for aug-charge + + Atomic configuration + 14 entries + n l j E occ. + 1 0 0.50 -40258.9816 2.0000 + 2 0 0.50 -6445.4884 2.0000 + 2 1 1.50 -5771.7470 6.0000 + 3 0 0.50 -1387.9739 2.0000 + 3 1 1.50 -1173.8158 6.0000 + 3 2 2.50 -869.9108 10.0000 + 4 0 0.50 -280.8706 2.0000 + 4 1 1.50 -210.9815 6.0000 + 4 2 2.50 -110.4558 10.0000 + 5 0 0.50 -40.5819 2.0000 + 6 0 0.50 -3.7444 2.0000 + 5 1 1.50 -23.2188 6.0000 + 5 2 2.50 -3.0598 1.0000 + 4 3 2.50 -5.3970 1.0000 + Description + l E TYP RCUT TYP RCUT + 0 -40.5819164 23 1.500 + 0 -3.7443793 23 2.300 + 1 -23.2188445 23 2.000 + 1 40.8174780 23 2.300 + 2 -3.0597556 23 2.500 + 2 13.6058260 23 2.500 + 3 -5.3970469 23 2.700 + 3 -5.8505052 23 2.700 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 2 read in + real space projection operators read in + non local Contribution for L= 3 read in + real space projection operators read in + non local Contribution for L= 3 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 8 + number of lm-projection operators is LMMAX = 32 + + POTCAR: PAW_PBE O 08Apr2002 + SHA256 = 818f92134a0a090dccd8ba1447fa70422a3b330e708bb4f08108d8ae51209ddf O/POTCAR + COPYR = (c) Copyright 08Apr2002 Georg Kresse + COPYR = This file is part of the software VASP. Any use, copying, and all other rights are regul + COPYR = If you do not have a valid VASP license, you may not use, copy or distribute this file. + VRHFIN =O: s2p4 + LEXCH = PE + EATOM = 432.3788 eV, 31.7789 Ry + + TITEL = PAW_PBE O 08Apr2002 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.200 partial core radius + POMASS = 16.000; ZVAL = 6.000 mass and valenz + RCORE = 1.520 outmost cutoff radius + RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) + ENMAX = 400.000; ENMIN = 300.000 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 605.392 + DEXC = 0.000 + RMAX = 1.553 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.550 radius for radial grids + RDEPT = 1.329 core radius for aug-charge + + Atomic configuration + 4 entries + n l j E occ. + 1 0 0.50 -514.6923 2.0000 + 2 0 0.50 -23.9615 2.0000 + 2 1 0.50 -9.0305 4.0000 + 3 2 1.50 -9.5241 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -23.9615318 23 1.200 + 0 -9.5240782 23 1.200 + 1 -9.0304911 23 1.520 + 1 8.1634956 23 1.520 + 2 -9.5240782 7 1.500 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + kinetic energy density of atom read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 13.98 + optimisation between [QCUT,QGAM] = [ 11.89, 23.91] = [ 39.56,160.12] Ry + Optimized for a Real-space Cutoff 1.54 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 0 11 11.886 8.553 0.17E-04 0.38E-05 0.96E-07 + 0 11 11.886 8.106 0.24E-04 0.79E-05 0.17E-06 + 1 11 11.886 4.160 0.51E-05 0.37E-06 0.81E-07 + 1 11 11.886 3.597 0.22E-04 0.13E-04 0.16E-06 + 2 10 11.886 8.183 0.23E-03 0.36E-03 0.16E-05 + 2 10 11.886 6.077 0.16E-03 0.25E-03 0.11E-05 + 3 10 11.886 116.013 0.53E-03 0.19E-03 0.39E-06 + 3 10 11.886 108.937 0.53E-03 0.19E-03 0.40E-06 + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 24.76 + optimisation between [QCUT,QGAM] = [ 11.88, 24.01] = [ 39.54,161.47] Ry + Optimized for a Real-space Cutoff 1.02 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 0 7 11.883 20.381 0.41E-03 0.33E-03 0.19E-06 + 0 7 11.883 15.268 0.45E-03 0.35E-03 0.20E-06 + 1 7 11.883 5.964 0.64E-03 0.14E-03 0.21E-06 + 1 7 11.883 5.382 0.57E-03 0.16E-03 0.18E-06 + PAW_PBE Ce 23Dec2003 : + energy of atom 1 EATOM=-1063.0861 + kinetic energy error for atom= 0.0113 (will be added to EATOM!!) + PAW_PBE O 08Apr2002 : + energy of atom 2 EATOM= -432.3788 + kinetic energy error for atom= 0.0194 (will be added to EATOM!!) + + + POSCAR: -60.0% N(Distort)=2 ~[0.4,0.4,0.4] + positions in direct lattice + No initial velocities read in + exchange correlation table for LEXCH = 8 + RHO(1)= 0.500 N(1) = 2000 + RHO(2)= 100.500 N(2) = 4000 + + + +-------------------------------------------------------------------------------------------------------- + + + ion position nearest neighbor table + 1 0.507 0.021 0.997- 94 1.99 64 2.02 78 2.24 63 2.33 86 2.35 59 2.39 58 2.39 61 2.41 + + 2 0.753 0.279 0.997- 59 2.27 42 2.31 87 2.41 54 2.43 65 2.50 62 2.56 + 3 0.736 0.006 0.234- 46 2.08 81 2.10 61 2.11 64 2.30 70 2.40 66 2.51 62 2.52 + 4 0.006 0.016 0.973- 67 2.07 95 2.19 70 2.19 52 2.29 62 2.39 76 2.40 53 2.48 + 5 0.244 0.267 0.968- 50 1.90 86 2.06 92 2.28 44 2.42 53 2.43 + 6 0.539 0.513 0.992- 51 1.99 69 2.05 93 2.14 54 2.27 87 2.37 7 3.14 + 7 0.739 0.726 0.991- 69 1.92 88 2.21 55 2.31 61 2.37 52 2.43 51 2.45 6 3.14 + 8 0.252 0.993 0.238- 45 2.17 63 2.18 56 2.18 78 2.20 89 2.26 71 2.37 38 2.44 + 9 0.425 0.325 0.325- 17 1.52 72 2.08 68 2.11 20 2.65 21 3.00 + 10 0.757 0.502 0.210- 55 1.99 65 2.19 54 2.24 69 2.51 73 2.54 72 2.55 36 2.56 + 11 0.508 0.975 0.486- 81 2.12 71 2.23 74 2.25 48 2.31 46 2.39 91 2.46 45 2.48 + 12 0.732 0.223 0.511- 74 1.99 49 2.01 66 2.44 39 2.44 75 2.49 + 13 0.745 0.004 0.736- 76 1.91 48 2.05 94 2.24 59 2.30 85 2.37 74 2.39 + 14 0.014 0.506 0.999- 92 2.20 42 2.21 43 2.21 77 2.25 88 2.45 65 2.45 + 15 0.242 0.744 0.010- 43 2.05 56 2.06 77 2.14 95 2.32 93 2.41 78 2.49 60 2.57 + 16 0.028 0.236 0.229- 67 1.90 44 1.98 62 2.09 65 2.17 79 2.18 66 2.34 + 17 0.325 0.425 0.325- 9 1.52 68 2.29 80 2.43 20 2.84 21 2.90 + 18 0.509 0.742 0.279- 81 2.29 36 2.30 80 2.32 60 2.34 45 2.37 69 2.46 22 3.00 + 19 0.015 0.008 0.498- 38 2.05 41 2.22 49 2.23 37 2.37 89 2.39 82 2.40 66 2.53 + 20 0.273 0.228 0.493- 71 2.02 38 2.04 83 2.08 82 2.25 57 2.29 79 2.52 9 2.65 17 2.84 + + 21 0.481 0.508 0.529- 83 2.12 80 2.27 84 2.34 39 2.39 47 2.43 36 2.52 17 2.90 9 3.00 + + 22 0.714 0.753 0.469- 36 1.96 81 2.09 84 2.18 73 2.33 37 2.48 40 2.54 18 3.00 + 23 0.271 0.009 0.770- 86 2.13 53 2.23 95 2.32 57 2.37 58 2.38 91 2.44 + 24 0.485 0.259 0.762- 87 1.89 57 2.04 50 2.12 86 2.21 39 2.43 83 2.52 59 2.53 + 25 0.736 0.492 0.724- 39 1.90 75 2.09 51 2.15 84 2.21 88 2.33 42 2.37 40 2.38 87 2.44 + + 26 0.029 0.744 0.221- 34 1.97 56 2.05 77 2.14 55 2.28 + 27 0.034 0.522 0.482- 35 2.07 34 2.09 79 2.29 33 2.32 73 2.39 90 2.41 + 28 0.246 0.787 0.513- 89 1.97 41 2.00 91 2.01 45 2.11 47 2.35 80 2.42 34 2.53 + 29 0.004 0.262 0.745- 53 1.96 92 2.10 82 2.16 49 2.49 76 2.53 + 30 0.248 0.514 0.776- 90 2.06 92 2.28 43 2.28 35 2.38 47 2.40 93 2.43 50 2.43 + 31 0.498 0.744 0.753- 47 2.07 58 2.10 51 2.27 91 2.27 48 2.32 93 2.33 84 2.41 + 32 0.009 0.746 0.770- 52 2.07 43 2.16 90 2.33 95 2.37 85 2.42 40 2.47 41 2.48 88 2.51 + + 33 0.868 0.401 0.412- 27 2.32 + 34 0.103 0.666 0.370- 26 1.97 27 2.09 28 2.53 + 35 0.132 0.420 0.613- 27 2.07 30 2.38 + 36 0.638 0.608 0.387- 22 1.96 18 2.30 21 2.52 10 2.56 + 37 0.885 0.876 0.377- 19 2.37 22 2.48 + 38 0.154 0.105 0.410- 20 2.04 19 2.05 8 2.44 + 39 0.629 0.382 0.637- 25 1.90 21 2.39 24 2.43 12 2.44 + 40 0.857 0.649 0.627- 25 2.38 32 2.47 22 2.54 + 41 0.121 0.878 0.617- 28 2.00 19 2.22 32 2.48 + 42 0.873 0.415 0.881- 14 2.21 2 2.31 25 2.37 + 43 0.128 0.643 0.895- 15 2.05 32 2.16 14 2.21 30 2.28 + 44 0.136 0.358 0.143- 16 1.98 5 2.42 + 45 0.346 0.865 0.363- 28 2.11 8 2.17 18 2.37 11 2.48 + 46 0.606 0.107 0.336- 3 2.08 11 2.39 + 47 0.361 0.659 0.648- 31 2.07 28 2.35 30 2.40 21 2.43 + 48 0.621 0.888 0.648- 13 2.05 11 2.31 31 2.32 + 49 0.885 0.144 0.585- 12 2.01 19 2.23 29 2.49 + 50 0.372 0.360 0.887- 5 1.90 24 2.12 30 2.43 + 51 0.617 0.597 0.846- 6 1.99 25 2.15 31 2.27 7 2.45 + 52 0.902 0.848 0.893- 32 2.07 4 2.29 7 2.43 + 53 0.122 0.145 0.821- 29 1.96 23 2.23 5 2.43 4 2.48 + 54 0.606 0.376 0.139- 10 2.24 6 2.27 2 2.43 + 55 0.864 0.637 0.142- 10 1.99 26 2.28 7 2.31 + 56 0.143 0.863 0.124- 26 2.05 15 2.06 8 2.18 + 57 0.396 0.140 0.644- 24 2.04 20 2.29 23 2.37 + 58 0.404 0.866 0.874- 31 2.10 23 2.38 1 2.39 + 59 0.653 0.138 0.875- 2 2.27 13 2.30 1 2.39 24 2.53 + 60 0.386 0.615 0.152- 18 2.34 15 2.57 + 61 0.644 0.885 0.110- 3 2.11 7 2.37 1 2.41 + 62 0.897 0.137 0.124- 16 2.09 4 2.39 3 2.52 2 2.56 + 63 0.359 0.120 0.122- 8 2.18 1 2.33 + 64 0.600 0.128 0.121- 1 2.02 3 2.30 + 65 0.903 0.374 0.148- 16 2.17 10 2.19 14 2.45 2 2.50 + 66 0.880 0.142 0.358- 16 2.34 12 2.44 3 2.51 19 2.53 + 67 0.092 0.134 0.100- 16 1.90 4 2.07 + 68 0.392 0.359 0.134- 9 2.11 17 2.29 + 69 0.616 0.652 0.098- 7 1.92 6 2.05 18 2.46 10 2.51 + 70 0.881 0.909 0.094- 4 2.19 3 2.40 + 71 0.365 0.096 0.397- 20 2.02 11 2.23 8 2.37 + 72 0.617 0.352 0.331- 9 2.08 10 2.55 + 73 0.866 0.626 0.380- 22 2.33 27 2.39 10 2.54 + 74 0.609 0.118 0.602- 12 1.99 11 2.25 13 2.39 + 75 0.855 0.397 0.603- 25 2.09 12 2.49 + 76 0.853 0.105 0.835- 13 1.91 4 2.40 29 2.53 + 77 0.144 0.613 0.124- 26 2.14 15 2.14 14 2.25 + 78 0.383 0.898 0.112- 8 2.20 1 2.24 15 2.49 + 79 0.105 0.347 0.381- 16 2.18 27 2.29 20 2.52 + 80 0.368 0.633 0.402- 21 2.27 18 2.32 28 2.42 17 2.43 + 81 0.637 0.894 0.359- 22 2.09 3 2.10 11 2.12 18 2.29 + 82 0.125 0.157 0.624- 29 2.16 20 2.25 19 2.40 + 83 0.358 0.368 0.597- 20 2.08 21 2.12 24 2.52 + 84 0.636 0.634 0.616- 22 2.18 25 2.21 21 2.34 31 2.41 + 85 0.868 0.853 0.630- 13 2.37 32 2.42 + 86 0.365 0.144 0.883- 5 2.06 23 2.13 24 2.21 1 2.35 + 87 0.602 0.357 0.849- 24 1.89 6 2.37 2 2.41 25 2.44 + 88 0.853 0.604 0.869- 7 2.21 25 2.33 14 2.45 32 2.51 + 89 0.152 0.876 0.383- 28 1.97 8 2.26 19 2.39 + 90 0.141 0.618 0.655- 30 2.06 32 2.33 27 2.41 + 91 0.372 0.861 0.630- 28 2.01 31 2.27 23 2.44 11 2.46 + 92 0.103 0.384 0.861- 29 2.10 14 2.20 30 2.28 5 2.28 + 93 0.399 0.624 0.904- 6 2.14 31 2.33 15 2.41 30 2.43 + 94 0.612 0.927 0.876- 1 1.99 13 2.24 + 95 0.136 0.885 0.886- 4 2.19 15 2.32 23 2.32 32 2.37 + + ----------------------------------------------------------------------------- +| | +| W W AA RRRRR N N II N N GGGG !!! | +| W W A A R R NN N II NN N G G !!! | +| W W A A R R N N N II N N N G !!! | +| W WW W AAAAAA RRRRR N N N II N N N G GGG ! | +| WW WW A A R R N NN II N NN G G | +| W W A A R R N N II N N GGGG !!! | +| | +| The distance between some ions is very small. Please check the | +| nearest-neighbor list in the OUTCAR file. | +| I HOPE YOU KNOW WHAT YOU ARE DOING! | +| | + ----------------------------------------------------------------------------- + + +IMPORTANT INFORMATION: All symmetrisations will be switched off! +NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. + + +---------------------------------------------------------------------------------------- + + Primitive cell + + volume of cell : 1235.8458 + + direct lattice vectors reciprocal lattice vectors + 10.731360000 0.000000000 0.000000000 0.093184834 0.000000000 0.000000000 + 0.000000000 10.731360000 0.000000000 0.000000000 0.093184834 0.000000000 + 0.000000000 0.000000000 10.731360000 0.000000000 0.000000000 0.093184834 + + length of vectors + 10.731360000 10.731360000 10.731360000 0.093184834 0.093184834 0.093184834 + + position of ions in fractional coordinates (direct lattice) + 0.506845042 0.021356260 0.996679293 + 0.753073509 0.279036360 0.996707763 + 0.735896391 0.005793627 0.233858275 + 0.006270278 0.016092281 0.972781765 + 0.244466604 0.266691278 0.967959455 + 0.539094859 0.512524715 0.992007911 + 0.739102555 0.725508539 0.991100126 + 0.251529576 0.992665916 0.237540129 + 0.424999837 0.325000163 0.325000163 + 0.756673573 0.502143259 0.209697263 + 0.508438243 0.974764351 0.486072341 + 0.732236431 0.222931251 0.510561380 + 0.745112577 0.003646917 0.736018284 + 0.013628645 0.506478889 0.999215260 + 0.242155810 0.744427736 0.009866246 + 0.027719552 0.236439354 0.229261862 + 0.325000163 0.424999837 0.325000163 + 0.509309452 0.741917690 0.278905420 + 0.014517175 0.008484987 0.497628104 + 0.272822398 0.228118120 0.493251205 + 0.480692027 0.507899147 0.529498007 + 0.713886751 0.752788583 0.469466413 + 0.270748347 0.009205623 0.770289068 + 0.484925442 0.259174012 0.761590872 + 0.736455900 0.491690208 0.724420116 + 0.029276077 0.744304555 0.220995551 + 0.034060577 0.522152767 0.481760838 + 0.245913410 0.787002654 0.512699717 + 0.004083478 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Gamma in fractional coordinates (k-lattice) + 0.000000000 0.000000000 0.000000000 + + + Subroutine IBZKPT returns following result: + =========================================== + + Found 1 irreducible k-points: + + Following reciprocal coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + + Following cartesian coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + + + Subroutine IBZKPT_HF returns following result: + ============================================== + + Found 1 k-points in 1st BZ + the following 1 k-points will be used (e.g. in the exchange kernel) + Following reciprocal coordinates: # in IRBZ + 0.000000 0.000000 0.000000 1.00000000 1 t-inv F + + +-------------------------------------------------------------------------------------------------------- + + + + + Dimension of arrays: + k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 464 + number of dos NEDOS = 2000 number of ions NIONS = 95 + non local maximal LDIM = 8 non local SUM 2l+1 LMDIM = 32 + total plane-waves NPLWV = 592704 + max r-space proj IRMAX = 7332 max aug-charges IRDMAX= 25476 + dimension x,y,z NGX = 84 NGY = 84 NGZ = 84 + dimension x,y,z NGXF= 168 NGYF= 168 NGZF= 168 + support grid NGXF= 168 NGYF= 168 NGZF= 168 + ions per type = 32 63 + NGX,Y,Z is equivalent to a cutoff of 13.01, 13.01, 13.01 a.u. + NGXF,Y,Z is equivalent to a cutoff of 26.03, 26.03, 26.03 a.u. + + SYSTEM = unknown system + POSCAR = -60.0% N(Distort)=2 ~[0.4,0.4,0.4] + + Startparameter for this run: + NWRITE = 2 write-flag & timer + PREC = accura normal or accurate (medium, high low for compatibility) + ISTART = 0 job : 0-new 1-cont 2-samecut + ICHARG = 2 charge: 1-file 2-atom 10-const + ISPIN = 2 spin polarized calculation? + LNONCOLLINEAR = F non collinear calculations + LSORBIT = F spin-orbit coupling + INIWAV = 1 electr: 0-lowe 1-rand 2-diag + LASPH = T aspherical Exc in radial PAW + Electronic Relaxation 1 + ENCUT = 550.0 eV 40.42 Ry 6.36 a.u. 20.52 20.52 20.52*2*pi/ulx,y,z + ENINI = 550.0 initial cutoff + ENAUG = 605.4 eV augmentation charge cutoff + NELM = 40; NELMIN= 2; NELMDL= -5 # of ELM steps + EDIFF = 0.1E-05 stopping-criterion for ELM + LREAL = T real-space projection + NLSPLINE = F spline interpolate recip. space projectors + LCOMPAT= F compatible to vasp.4.4 + GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 + LMAXPAW = -100 max onsite density + LMAXMIX = 2 max onsite mixed and CHGCAR + VOSKOWN= 0 Vosko Wilk Nusair interpolation + ROPT = -0.00100 -0.00100 + Ionic relaxation + EDIFFG = -.1E-01 stopping-criterion for IOM + NSW = 300 number of steps for IOM + NBLOCK = 1; KBLOCK = 300 inner block; outer block + IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG + NFREE = 1 steps in history (QN), initial steepest desc. (CG) + ISIF = 2 stress and relaxation + IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb + ISYM = 0 0-nonsym 1-usesym 2-fastsym + LCORR = T Harris-Foulkes like correction to forces + + POTIM = 0.5000 time-step for ionic-motion + TEIN = 0.0 initial temperature + TEBEG = 0.0; TEEND = 0.0 temperature during run + SMASS = -3.00 Nose mass-parameter (am) + estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.263E-26a.u. + SCALEE = 1.0000 scale energy and forces + NPACO = 256; APACO = 10.0 distance and # of slots for P.C. + PSTRESS= 0.0 pullay stress + + Mass of Ions in am + POMASS = 140.12 16.00 + Ionic Valenz + ZVAL = 12.00 6.00 + Atomic Wigner-Seitz radii + RWIGS = -1.00 -1.00 + virtual crystal weights + VCA = 1.00 1.00 + NELECT = 762.0000 total number of electrons + NUPDOWN= 0.0000 fix difference up-down + + DOS related values: + EMIN = 10.00; EMAX =-10.00 energy-range for DOS + EFERMI = 0.00; METHOD = LEGACY + ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus + + Electronic relaxation 2 (details) + IALGO = 38 algorithm + LDIAG = T sub-space diagonalisation (order eigenvalues) + LSUBROT= F optimize rotation matrix (better conditioning) + TURBO = 0 0=normal 1=particle mesh + IRESTART = 0 0=no restart 2=restart with 2 vectors + NREBOOT = 0 no. of reboots + NMIN = 0 reboot dimension + EREF = 0.00 reference energy to select bands + IMIX = 1 mixing-type and parameters + AMIX = 0.40; BMIX = 1.00 + AMIX_MAG = 1.60; BMIX_MAG = 1.00 + AMIN = 0.10 + WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 + + Intra band minimization: + WEIMIN = 0.0010 energy-eigenvalue tresh-hold + EBREAK = 0.54E-09 absolut break condition + DEPER = 0.30 relativ break condition + + TIME = 0.40 timestep for ELM + + volume/ion in A,a.u. = 13.01 87.79 + Fermi-wavevector in a.u.,A,eV,Ry = 1.393387 2.633119 26.416079 1.941527 + Thomas-Fermi vector in A = 2.517038 + + Write flags + LWAVE = F write WAVECAR + LDOWNSAMPLE = F k-point downsampling of WAVECAR + LCHARG = F write CHGCAR + LVTOT = F write LOCPOT, total local potential + LVHAR = F write LOCPOT, Hartree potential only + LELF = F write electronic localiz. function (ELF) + LORBIT = 14 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes + + + Dipole corrections + LMONO = F monopole corrections only (constant potential shift) + LDIPOL = F correct potential (dipole corrections) + IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions + EPSILON= 1.0000000 bulk dielectric constant + + Exchange correlation treatment: + GGA = -- GGA type + LEXCH = 8 internal setting for exchange type + LIBXC = F Libxc + VOSKOWN = 0 Vosko Wilk Nusair interpolation + EXXOEP = 0 0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP + LHFCALC = T Hartree Fock is set to + LSYMGRAD= F symmetrize gradient (conserves proper symmetry) + PRECFOCK=fast Normal, Fast or Accurate (Low or Medium for compatibility) + LRHFCALC= F long range Hartree Fock + LRSCOR = F long range correlation only (use DFT for short range part) + LTHOMAS = F Thomas Fermi screening in HF + LMODELHF= F short range full HF, long range fraction AEXX + FOCKCORR= 1 mode to apply convergence corrections + LFOCKACE= T use Adeptively-Compressed-Exchange operator + ENCUT4O = -1.0 cutoff for four orbital integrals eV + LMAXFOCK= 4 L truncation for augmentation on plane wave grid + LMAXFOCKAE= -1 L truncation for all-electron charge restoration on plane wave grid + NMAXFOCKAE= 1 number of basis functions for all-electron charge restoration + LFOCKAEDFT= F apply the AE augmentation even for DFT + NKREDX = 1 reduce k-point grid by + NKREDY = 1 reduce k-point grid by + NKREDZ = 1 reduce k-point grid by + SHIFTRED= F shift reduced grid of Gamma + HFKIDENT= F idential grid for each k-point + ODDONLY = F use only odd q-grid points + EVENONLY= F use only even q-grid points + HFALPHA = -1.0000 decay constant for conv. correction + MCALPHA = 0.0000 extent of test-charge in conv. correction in multipole expansion + AEXX = 0.2500 exact exchange contribution + HFSCREEN= 0.2000 screening length (either q_TF or 0.3 A-1) + HFSCREENC= 0.2000 screening length for correlation (either q_TF or 0.3 A-1) + HFRCUT = 0.0000 spherical cutoff for potential kernel + ALDAX = 0.7500 LDA exchange part + AGGAX = 0.7500 GGA exchange part + ALDAC = 1.0000 LDA correlation + AGGAC = 1.0000 GGA correlation + ENCUTFOCK= -1.0 apply spherical cutoff to Coloumb kernel + NBANDSGWLOW= 1 first orbital included in HF term + NBLOCK_FOCK= 64 blocking factor in FOCK_ACC + + Linear response parameters + LEPSILON= F determine dielectric tensor + LRPA = F only Hartree local field effects (RPA) + LNABLA = F use nabla operator in PAW spheres + LVEL = F velocity operator in full k-point grid + CSHIFT =0.1000 complex shift for real part using Kramers Kronig + OMEGAMAX= -1.0 maximum frequency + DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate + RTIME = -0.100 relaxation time in fs + (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) + DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time + + Optional k-point grid parameters + LKPOINTS_OPT = F use optional k-point grid + KPOINTS_OPT_MODE= 1 mode for optional k-point grid + + Orbital magnetization related: + ORBITALMAG= F switch on orbital magnetization + LCHIMAG = F perturbation theory with respect to B field + DQ = 0.001000 dq finite difference perturbation B field + LLRAUG = F two centre corrections for induced B field + LBONE = F B-component reconstruction in AE one-centre + LVGVCALC = T calculate vGv susceptibility + LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 + + Random number generation: + RANDOM_GENERATOR = DEFAULT + PCG_SEED = not used + + +-------------------------------------------------------------------------------------------------------- + + + conjugate gradient relaxation of ions + charge density and potential will be updated during run + spin polarized calculation + Variant of blocked Davidson + Davidson routine will perform the subspace rotation + perform sub-space diagonalisation + after iterative eigenvector-optimisation + Kerker-like mixing scheme + using additional bands 83 + real space projection scheme for non local part + use partial core corrections + calculate Harris-corrections to forces (improved forces if not selfconsistent) + use gradient corrections + use of overlap-Matrix (Vanderbilt PP) + Gauss-broadening in eV SIGMA = 0.05 + + +-------------------------------------------------------------------------------------------------------- + + + energy-cutoff : 550.00 + volume of cell : 1235.85 + direct lattice vectors reciprocal lattice vectors + 10.731360000 0.000000000 0.000000000 0.093184834 0.000000000 0.000000000 + 0.000000000 10.731360000 0.000000000 0.000000000 0.093184834 0.000000000 + 0.000000000 0.000000000 10.731360000 0.000000000 0.000000000 0.093184834 + + length of vectors + 10.731360000 10.731360000 10.731360000 0.093184834 0.093184834 0.093184834 + + + + k-points in units of 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0.38274413 0.89842851 0.11165505 + 0.10454250 0.34706152 0.38146889 + 0.36822364 0.63325215 0.40217556 + 0.63671137 0.89363888 0.35915200 + 0.12499494 0.15678592 0.62373913 + 0.35807966 0.36787523 0.59678840 + 0.63635000 0.63446675 0.61550960 + 0.86753504 0.85303726 0.63005167 + 0.36498274 0.14357378 0.88258644 + 0.60240312 0.35691823 0.84910310 + 0.85261368 0.60364781 0.86946310 + 0.15221709 0.87625420 0.38273262 + 0.14089961 0.61760711 0.65517107 + 0.37157852 0.86118265 0.63001676 + 0.10318696 0.38385697 0.86117397 + 0.39911697 0.62369105 0.90404061 + 0.61174288 0.92663484 0.87646393 + 0.13565986 0.88518020 0.88564190 + + position of ions in cartesian coordinates (Angst): + 5.43913661 0.22918172 10.69572430 + 8.08150293 2.99443963 10.69602981 + 7.89716910 0.06217350 2.50961734 + 0.06728861 0.17269206 10.43927133 + 2.62345913 2.86196011 10.38752138 + 5.78522101 5.50008723 10.64559402 + 7.93157560 7.78569331 10.63585225 + 2.69925443 10.65265530 2.54912864 + 4.56082625 3.48769375 3.48769375 + 8.12013652 5.38868008 2.25033682 + 5.45623383 10.46054717 5.21621728 + 7.85789274 2.39235551 5.47901797 + 7.99607130 0.03913638 7.89847717 + 0.14625390 5.43520729 10.72293867 + 2.59866118 7.98872203 0.10587824 + 0.29746850 2.53731583 2.46029157 + 3.48769375 4.56082625 3.48769375 + 5.46558308 7.96178582 2.99303447 + 0.15578903 0.09105545 5.34022633 + 2.92775537 2.44801767 5.29325625 + 5.15847919 5.45044859 5.68223373 + 7.66097572 8.07844529 5.03801308 + 2.90549798 0.09878886 8.26624929 + 5.20390949 2.78128963 8.17290582 + 7.90317338 5.27650463 7.77401305 + 0.31417212 7.98740013 2.37158282 + 0.36551632 5.60340932 5.16994899 + 2.63898533 8.44560880 5.50196524 + 0.04382127 2.81268701 7.99476002 + 2.65864032 5.51501855 8.33189553 + 5.34314711 7.98607797 8.08527920 + 0.09793321 8.00716120 8.26232221 + 9.31732534 4.30658183 4.42381134 + 1.10344032 7.14437263 3.96946161 + 1.42050206 4.50259021 6.57388793 + 6.84609411 6.52833569 4.15159936 + 9.50053194 9.40247873 4.04259205 + 1.65260706 1.12328419 4.40170738 + 6.74883583 4.09469552 6.83544474 + 9.20185842 6.96786811 6.72630649 + 1.30133106 9.42372768 6.62391155 + 9.36561538 4.44821401 9.45030276 + 1.37215251 6.89719403 9.60714128 + 1.45972354 3.84016358 1.53457795 + 3.71436680 9.28259727 3.89523891 + 6.50161215 1.14435185 3.60324252 + 3.87227570 7.06894757 6.95631804 + 6.65970361 9.53362928 6.95787118 + 9.49269604 1.54898276 6.28080886 + 3.98780732 3.86307286 9.52356458 + 6.62605458 6.40550318 9.08155116 + 9.67764929 9.10010005 9.58353215 + 1.31184397 1.55899170 8.80965118 + 6.50422508 4.03868641 1.48873212 + 9.27261932 6.83309456 1.52484868 + 1.53421866 9.26641055 1.32839181 + 4.24539167 1.49883535 6.90684548 + 4.33872599 9.29181605 9.38346955 + 7.00244926 1.48255139 9.39337112 + 4.13875217 6.60130179 1.62648128 + 6.90630834 9.49370760 1.18176316 + 9.62563391 1.47386777 1.32882461 + 3.85397898 1.28717323 1.30970100 + 6.44096288 1.36999577 1.29504468 + 9.68617630 4.00892926 1.59191182 + 9.44187247 1.52047452 3.84067784 + 0.98838479 1.43521696 1.06933492 + 4.20288507 3.84797628 1.43566244 + 6.61388619 6.99551988 1.04817503 + 9.45713722 9.75280443 1.00780180 + 3.91355848 1.02717756 4.25541304 + 6.62030849 3.78033583 3.54910251 + 9.29296305 6.72202915 4.07323325 + 6.53657186 1.26608421 6.45660259 + 9.17751951 4.26073566 6.47299362 + 9.15485318 1.12305361 8.96570540 + 1.54284533 6.58100709 1.32775123 + 4.10736500 9.64135982 1.19821055 + 1.12188319 3.72444215 4.09367996 + 3.95154048 6.79565674 4.31589075 + 6.83277892 9.58996057 3.85418938 + 1.34136567 1.68252610 6.69356912 + 3.84268179 3.94780154 6.40435113 + 6.82890097 6.80869109 6.60525512 + 9.30983083 9.15424992 6.76131126 + 3.91676113 1.54074193 9.47135277 + 6.46460472 3.83021798 9.11203101 + 9.14970437 6.47796200 9.33052155 + 1.63349637 9.40339924 4.10724149 + 1.51204439 6.62776419 7.03087662 + 3.98754292 9.24166102 6.76093663 + 1.10733640 4.11930731 9.24156792 + 4.28306785 6.69305316 9.70158521 + 6.56483308 9.94405200 9.40564995 + 1.45581484 9.49918738 9.50414206 + + + +-------------------------------------------------------------------------------------------------------- + + + use parallel FFT for orbitals z direction half grid + k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18129 + + maximum and minimum number of plane-waves per node : 1139 1127 + + maximum number of plane-waves: 18129 + maximum index in each direction: + IXMAX= 20 IYMAX= 20 IZMAX= 20 + IXMIN= -20 IYMIN= -20 IZMIN= 0 + + + real space projection operators: + total allocation : 64592.56 KBytes + max/ min on nodes : 4828.69 3656.00 + + + parallel 3D FFT for wavefunctions: + minimum data exchange during FFTs selected (reduces bandwidth) + parallel 3D FFT for charge: + minimum data exchange during FFTs selected (reduces bandwidth) + + + FFT grid for exact exchange (Hartree Fock) + NGX = 42; NGY = 42; NGZ = 42 + + use parallel FFT for orbitals z direction half grid + + Radii for the augmentation spheres in the non-local exchange + for species 1 augmentation radius 1.554 (default was 1.151) + energy cutoff for augmentation 2200.0 + for species 2 augmentation radius 0.974 (default was 0.722) + energy cutoff for augmentation 2200.0 + + real space projection operators: + total allocation : 6917.28 KBytes + max/ min on nodes : 522.96 333.11 + + Maximum index for augmentation-charges in exchange 117 + SETUP_FOCK is finished + + total amount of memory used by VASP MPI-rank0 50095. kBytes +======================================================================= + + base : 30000. kBytes + nonlr-proj: 6384. kBytes + fftplans : 2850. kBytes + grid : 7961. kBytes + one-center: 294. kBytes + HF : 409. kBytes + wavefun : 2197. kBytes + + INWAV: cpu time 0.0001: real time 0.0002 + initial charge density was supplied: + charge density of overlapping atoms calculated + number of electron 762.0000000 magnetization 0.0000000 + keeping initial charge density in first step + + +-------------------------------------------------------------------------------------------------------- + + + Maximum index for non-local projection operator 835 + Maximum index for augmentation-charges 1022 (set IRDMAX) + + +-------------------------------------------------------------------------------------------------------- + + + First call to EWALD: gamma= 0.165 + Maximum number of real-space cells 3x 3x 3 + Maximum number of reciprocal cells 3x 3x 3 + + FEWALD: cpu time 0.0087: real time 0.0087 + + +--------------------------------------- Ionic step 1 ------------------------------------------- + + + + +--------------------------------------- Iteration 1( 1) --------------------------------------- + + + POTLOK: cpu time 0.1150: real time 0.1154 + SETDIJ: cpu time 1.3179: real time 1.3184 + EDDAV: cpu time 2.9143: real time 2.9180 + DOS: cpu time 0.0054: real time 0.0061 + -------------------------------------------- + LOOP: cpu time 4.3526: real time 4.3579 + + eigenvalue-minimisations : 1856 + total energy-change (2. order) :-0.3039972E+05 (-0.3315482E+05) + number of electron 762.0000000 magnetization 0.0000000 + augmentation part 762.0000000 magnetization 0.0000000 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53900.60056172 + -Hartree energ DENC = -10726.66442978 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 1961.17614281 + PAW double counting = 49059.49906516 -93112.93294000 + entropy T*S EENTRO = -0.00044989 + eigenvalues EBANDS = 11025.69348248 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -30399.71673294 eV + + energy without entropy = -30399.71628305 energy(sigma->0) = -30399.71650799 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 2) --------------------------------------- + + + EDDAV: cpu time 2.9928: real time 3.0097 + DOS: cpu time 0.0014: real time 0.0014 + -------------------------------------------- + LOOP: cpu time 2.9941: real time 3.0111 + + eigenvalue-minimisations : 1952 + total energy-change (2. order) :-0.1004701E+05 (-0.9309888E+04) + number of electron 762.0000000 magnetization 0.0000000 + augmentation part 762.0000000 magnetization 0.0000000 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53900.60056172 + -Hartree energ DENC = -10726.66442978 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 1961.17614281 + PAW double counting = 49059.49906516 -93112.93294000 + entropy T*S EENTRO = -0.03688024 + eigenvalues EBANDS = 978.71679950 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -40446.72984627 eV + + energy without entropy = -40446.69296603 energy(sigma->0) = -40446.71140615 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 3) --------------------------------------- + + + EDDAV: cpu time 3.1539: real time 3.1693 + DOS: cpu time 0.0015: real time 0.0015 + -------------------------------------------- + LOOP: cpu time 3.1554: real time 3.1707 + + eigenvalue-minimisations : 2088 + total energy-change (2. order) :-0.4052601E+04 (-0.3631213E+04) + number of electron 762.0000000 magnetization 0.0000000 + augmentation part 762.0000000 magnetization 0.0000000 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53900.60056172 + -Hartree energ DENC = -10726.66442978 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 1961.17614281 + PAW double counting = 49059.49906516 -93112.93294000 + entropy T*S EENTRO = -0.24493830 + eigenvalues EBANDS = -3073.67638648 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -44499.33109031 eV + + energy without entropy = -44499.08615201 energy(sigma->0) = -44499.20862116 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 4) --------------------------------------- + + + EDDAV: cpu time 3.5337: real time 3.5354 + DOS: cpu time 0.0040: real time 0.0040 + -------------------------------------------- + LOOP: cpu time 3.5376: real time 3.5393 + + eigenvalue-minimisations : 2400 + total energy-change (2. order) :-0.1663632E+04 (-0.1590577E+04) + number of electron 762.0000000 magnetization 0.0000000 + augmentation part 762.0000000 magnetization 0.0000000 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53900.60056172 + -Hartree energ DENC = -10726.66442978 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 1961.17614281 + PAW double counting = 49059.49906516 -93112.93294000 + entropy T*S EENTRO = -0.38049475 + eigenvalues EBANDS = -4737.17284779 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -46162.96310807 eV + + energy without entropy = -46162.58261332 energy(sigma->0) = -46162.77286070 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 5) --------------------------------------- + + + POTLOK: cpu time 0.2790: real time 0.2926 + SETDIJ: cpu time 3.6393: real time 3.6405 + EDDAV: cpu time 29.7248: real time 29.7439 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0907: real time 0.0918 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 33.7359: real time 33.7710 + + eigenvalue-minimisations : 3016 + total energy-change (2. order) : 0.4561064E+05 (-0.6194086E+03) + number of electron 761.9999998 magnetization -0.0000001 + augmentation part 16.6441602 magnetization 0.4191620 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53900.60056172 + -Hartree energ DENC = -10726.66442978 + -exchange EXHF = 1768.53825713 + -V(xc)+E(xc) XCENC = 1482.80120513 + PAW double counting = 49483.43986790 -48958.02010324 + entropy T*S EENTRO = -0.04599144 + eigenvalues EBANDS = -4995.88434190 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -552.32313994 eV + + energy without entropy = -552.27714849 energy(sigma->0) = -552.30014421 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 6) --------------------------------------- + + + POTLOK: cpu time 0.2787: real time 0.2919 + SETDIJ: cpu time 3.7783: real time 3.7801 + EDDAV: cpu time 27.2683: real time 27.2867 + DOS: cpu time 0.0018: real time 0.0018 + CHARGE: cpu time 0.0802: real time 0.0802 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.4082: real time 31.4415 + + eigenvalue-minimisations : 2880 + total energy-change (2. order) :-0.8645280E+03 (-0.1791329E+04) + number of electron 761.9999999 magnetization -0.0000001 + augmentation part 25.5100536 magnetization 0.9748483 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53900.60056172 + -Hartree energ DENC = -11509.78701773 + -exchange EXHF = 2016.67879961 + -V(xc)+E(xc) XCENC = 1503.59764882 + PAW double counting = 58756.35059916 -58342.67318287 + entropy T*S EENTRO = -0.09799396 + eigenvalues EBANDS = -5234.43236686 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1416.85111754 eV + + energy without entropy = -1416.75312359 energy(sigma->0) = -1416.80212056 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 7) --------------------------------------- + + + POTLOK: cpu time 0.2779: real time 0.2945 + SETDIJ: cpu time 3.8359: real time 3.8375 + EDDAV: cpu time 28.0468: real time 28.0672 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0784: real time 0.0784 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.2411: real time 32.2797 + + eigenvalue-minimisations : 3168 + total energy-change (2. order) : 0.5355369E+03 (-0.3324674E+03) + number of electron 761.9999999 magnetization -0.0000000 + augmentation part -1.7562056 magnetization 0.2170260 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53900.60056172 + -Hartree energ DENC = -11536.34105538 + -exchange EXHF = 1995.47948223 + -V(xc)+E(xc) XCENC = 1515.16966443 + PAW double counting = 61048.30067687 -60625.12557637 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4672.30976611 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -881.31417806 eV + + energy without entropy = -881.31417806 energy(sigma->0) = -881.31417806 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 8) --------------------------------------- + + + POTLOK: cpu time 0.2791: real time 0.2960 + SETDIJ: cpu time 3.8179: real time 3.8198 + EDDAV: cpu time 27.6929: real time 27.7118 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0782: real time 0.0788 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.8705: real time 31.9087 + + eigenvalue-minimisations : 3264 + total energy-change (2. order) :-0.2471812E+02 (-0.2534462E+03) + number of electron 761.9999997 magnetization -0.0000002 + augmentation part 12.4803690 magnetization 0.0762246 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53900.60056172 + -Hartree energ DENC = -11634.45284585 + -exchange EXHF = 2104.58818872 + -V(xc)+E(xc) XCENC = 1538.71256404 + PAW double counting = 63332.97219340 -62842.95828787 + entropy T*S EENTRO = -0.02395203 + eigenvalues EBANDS = -4798.38255531 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -906.03229863 eV + + energy without entropy = -906.00834661 energy(sigma->0) = -906.02032262 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 9) --------------------------------------- + + + POTLOK: cpu time 0.2943: real time 0.2945 + SETDIJ: cpu time 3.7681: real time 3.7698 + EDDAV: cpu time 26.9010: real time 26.9194 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0785: real time 0.0785 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.0443: real time 31.0646 + + eigenvalue-minimisations : 2648 + total energy-change (2. order) :-0.4050605E+03 (-0.1611755E+04) + number of electron 762.0000000 magnetization -0.0000001 + augmentation part 31.1059766 magnetization -0.3453787 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53900.60056172 + -Hartree energ DENC = -11987.48278351 + -exchange EXHF = 2035.74381840 + -V(xc)+E(xc) XCENC = 1540.36309130 + PAW double counting = 67774.32626750 -67414.55678850 + entropy T*S EENTRO = -0.09261705 + eigenvalues EBANDS = -4652.90621332 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1311.09282889 eV + + energy without entropy = -1311.00021185 energy(sigma->0) = -1311.04652037 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 10) --------------------------------------- + + + POTLOK: cpu time 0.2792: real time 0.2953 + SETDIJ: cpu time 3.8300: real time 3.8319 + EDDAV: cpu time 27.2947: real time 27.3116 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0773: real time 0.0773 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.4835: real time 31.5184 + + eigenvalue-minimisations : 2640 + total energy-change (2. order) : 0.3332390E+03 (-0.7489609E+03) + number of electron 762.0000000 magnetization 0.0000001 + augmentation part 11.9387774 magnetization 0.3749304 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53900.60056172 + -Hartree energ DENC = -11877.80151772 + -exchange EXHF = 1964.98148849 + -V(xc)+E(xc) XCENC = 1526.17107052 + PAW double counting = 66687.29631267 -66347.90334877 + entropy T*S EENTRO = -0.02293717 + eigenvalues EBANDS = -4324.08732243 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -977.85385813 eV + + energy without entropy = -977.83092096 energy(sigma->0) = -977.84238954 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 11) --------------------------------------- + + + POTLOK: cpu time 0.2946: real time 0.2947 + SETDIJ: cpu time 3.8229: real time 3.8247 + EDDAV: cpu time 27.4626: real time 27.4825 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0765: real time 0.0765 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.6588: real time 31.6807 + + eigenvalue-minimisations : 3024 + total energy-change (2. order) :-0.1551060E+02 (-0.5849173E+03) + number of electron 761.9999999 magnetization -0.0000003 + augmentation part 7.4785683 magnetization -0.4454330 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53900.60056172 + -Hartree energ DENC = -11685.74549323 + -exchange EXHF = 2002.37768718 + -V(xc)+E(xc) XCENC = 1524.86982497 + PAW double counting = 68210.10521953 -67826.60869950 + entropy T*S EENTRO = -0.00867289 + eigenvalues EBANDS = -4611.86671621 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -993.36445387 eV + + energy without entropy = -993.35578098 energy(sigma->0) = -993.36011743 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 12) --------------------------------------- + + + POTLOK: cpu time 0.2958: real time 0.2959 + SETDIJ: cpu time 3.8173: real time 3.8192 + EDDAV: cpu time 26.5168: real time 26.5338 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0773: real time 0.0778 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.7095: real time 30.7292 + + eigenvalue-minimisations : 2376 + total energy-change (2. order) :-0.4198361E+02 (-0.6052812E+03) + number of electron 761.9999999 magnetization -0.0000000 + augmentation part 7.7157065 magnetization -0.9755975 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53900.60056172 + -Hartree energ DENC = -11839.04635674 + -exchange EXHF = 2045.11803686 + -V(xc)+E(xc) XCENC = 1534.85894752 + PAW double counting = 70519.37158430 -70148.52608617 + entropy T*S EENTRO = -0.07609343 + eigenvalues EBANDS = -4540.56049476 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1035.34806615 eV + + energy without entropy = -1035.27197272 energy(sigma->0) = -1035.31001943 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 13) --------------------------------------- + + + POTLOK: cpu time 0.2792: real time 0.2963 + SETDIJ: cpu time 3.8273: real time 3.8293 + EDDAV: cpu time 28.0516: real time 28.0719 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0764: real time 0.0764 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.2371: real time 32.2765 + + eigenvalue-minimisations : 3200 + total energy-change (2. order) : 0.1483467E+03 (-0.2224036E+03) + number of electron 762.0000000 magnetization -0.0000001 + augmentation part -2.5755658 magnetization -0.9101805 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53900.60056172 + -Hartree energ DENC = -11765.80932171 + -exchange EXHF = 2038.31826248 + -V(xc)+E(xc) XCENC = 1538.44698433 + PAW double counting = 68626.30507462 -68194.12802446 + entropy T*S EENTRO = -0.03041978 + eigenvalues EBANDS = -4523.61633026 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -887.00137850 eV + + energy without entropy = -886.97095872 energy(sigma->0) = -886.98616861 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 14) --------------------------------------- + + + POTLOK: cpu time 0.2803: real time 0.2961 + SETDIJ: cpu time 3.7948: real time 3.7967 + EDDAV: cpu time 26.9570: real time 26.9751 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0783: real time 0.0783 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.1128: real time 31.1486 + + eigenvalue-minimisations : 2648 + total energy-change (2. order) :-0.1406917E+01 (-0.7471454E+02) + number of electron 762.0000000 magnetization -0.0000000 + augmentation part -1.7223477 magnetization -1.0576743 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53900.60056172 + -Hartree energ DENC = -11706.32741455 + -exchange EXHF = 2054.52450878 + -V(xc)+E(xc) XCENC = 1541.00713573 + PAW double counting = 68967.50381967 -68487.19536850 + entropy T*S EENTRO = -0.02641832 + eigenvalues EBANDS = -4651.40695468 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -888.40829558 eV + + energy without entropy = -888.38187726 energy(sigma->0) = -888.39508642 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 15) --------------------------------------- + + + POTLOK: cpu time 0.2827: real time 0.2970 + SETDIJ: cpu time 3.8235: real time 3.8254 + EDDAV: cpu time 26.9610: real time 26.9782 + DOS: cpu time 0.0016: real time 0.0015 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.1471: real time 31.1805 + + eigenvalue-minimisations : 2576 + total energy-change (2. order) :-0.4723145E+01 (-0.6634278E+02) + number of electron 762.0000000 magnetization -0.0000001 + augmentation part -5.2110030 magnetization -1.0090032 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53900.60056172 + -Hartree energ DENC = -11739.39948689 + -exchange EXHF = 2053.13390120 + -V(xc)+E(xc) XCENC = 1541.30996574 + PAW double counting = 69128.01575388 -68638.29344900 + entropy T*S EENTRO = -0.03369844 + eigenvalues EBANDS = -4631.37682357 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -893.13144080 eV + + energy without entropy = -893.09774236 energy(sigma->0) = -893.11459158 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 16) --------------------------------------- + + + POTLOK: cpu time 0.2957: real time 0.2958 + SETDIJ: cpu time 3.6934: real time 3.6956 + EDDAV: cpu time 28.5969: real time 28.6179 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.6660: real time 32.6892 + + eigenvalue-minimisations : 3608 + total energy-change (2. order) :-0.7924189E+00 (-0.3042878E+02) + number of electron 761.9999998 magnetization -0.0000000 + augmentation part -4.7071081 magnetization -0.1916188 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53900.60056172 + -Hartree energ DENC = -11682.71735489 + -exchange EXHF = 2058.74747675 + -V(xc)+E(xc) XCENC = 1541.32820488 + PAW double counting = 68275.95888011 -67757.05433587 + entropy T*S EENTRO = -0.00404704 + eigenvalues EBANDS = -4723.69507988 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -893.92385965 eV + + energy without entropy = -893.91981262 energy(sigma->0) = -893.92183613 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 17) --------------------------------------- + + + POTLOK: cpu time 0.2809: real time 0.2952 + SETDIJ: cpu time 3.8056: real time 3.8076 + EDDAV: cpu time 27.1810: real time 27.2009 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0795: real time 0.0795 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.3495: real time 31.3857 + + eigenvalue-minimisations : 2880 + total energy-change (2. order) :-0.3095885E+01 (-0.3786652E+02) + number of electron 761.9999999 magnetization -0.0000002 + augmentation part -4.7501057 magnetization -1.3372828 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53900.60056172 + -Hartree energ DENC = -11696.99327481 + -exchange EXHF = 2047.50253248 + -V(xc)+E(xc) XCENC = 1537.85724537 + PAW double counting = 68811.23932025 -68289.32894120 + entropy T*S EENTRO = -0.07620134 + eigenvalues EBANDS = -4700.73282119 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -897.01974416 eV + + energy without entropy = -896.94354283 energy(sigma->0) = -896.98164349 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 18) --------------------------------------- + + + POTLOK: cpu time 0.2810: real time 0.2961 + SETDIJ: cpu time 3.7017: real time 3.7030 + EDDAV: cpu time 27.8350: real time 27.8553 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0758: real time 0.0758 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.8957: real time 31.9325 + + eigenvalue-minimisations : 3040 + total energy-change (2. order) :-0.3632282E+02 (-0.1046564E+03) + number of electron 761.9999997 magnetization -0.0000001 + augmentation part -6.6755500 magnetization -0.1892571 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53900.60056172 + -Hartree energ DENC = -11649.53506620 + -exchange EXHF = 2053.23663629 + -V(xc)+E(xc) XCENC = 1538.94725038 + PAW double counting = 67836.03546952 -67306.05971449 + entropy T*S EENTRO = -0.00439130 + eigenvalues EBANDS = -4799.47514412 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -933.34256363 eV + + energy without entropy = -933.33817233 energy(sigma->0) = -933.34036798 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 19) --------------------------------------- + + + POTLOK: cpu time 0.2795: real time 0.2956 + SETDIJ: cpu time 3.8140: real time 3.8160 + EDDAV: cpu time 26.9097: real time 26.9280 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0787: real time 0.0787 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.0846: real time 31.1211 + + eigenvalue-minimisations : 2640 + total energy-change (2. order) : 0.1424519E+02 (-0.5123295E+02) + number of electron 761.9999998 magnetization 0.0000000 + augmentation part -6.7075109 magnetization -0.1942299 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53900.60056172 + -Hartree energ DENC = -11726.87956864 + -exchange EXHF = 2068.20886386 + -V(xc)+E(xc) XCENC = 1539.40170223 + PAW double counting = 68549.78833724 -68013.38488588 + entropy T*S EENTRO = -0.04163927 + eigenvalues EBANDS = -4729.70258185 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -919.09737603 eV + + energy without entropy = -919.05573677 energy(sigma->0) = -919.07655640 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 20) --------------------------------------- + + + POTLOK: cpu time 0.2818: real time 0.2931 + SETDIJ: cpu time 3.7046: real time 3.7058 + EDDAV: cpu time 28.1305: real time 28.1509 + DOS: cpu time 0.0017: real time 0.0016 + CHARGE: cpu time 0.0758: real time 0.0763 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.1952: real time 32.2286 + + eigenvalue-minimisations : 3272 + total energy-change (2. order) : 0.5866173E+01 (-0.4702894E+02) + number of electron 761.9999998 magnetization 0.0000000 + augmentation part -7.7465793 magnetization 0.1413566 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53900.60056172 + -Hartree energ DENC = -11708.80095666 + -exchange EXHF = 2068.18474984 + -V(xc)+E(xc) XCENC = 1541.04545905 + PAW double counting = 67556.53104526 -67008.32094025 + entropy T*S EENTRO = -0.01812393 + eigenvalues EBANDS = -4755.36483218 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -913.23120260 eV + + energy without entropy = -913.21307866 energy(sigma->0) = -913.22214063 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 21) --------------------------------------- + + + POTLOK: cpu time 0.2957: real time 0.2958 + SETDIJ: cpu time 3.7964: real time 3.7981 + EDDAV: cpu time 27.0401: real time 27.0597 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0907: real time 0.0907 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.2253: real time 31.2468 + + eigenvalue-minimisations : 2752 + total energy-change (2. order) : 0.3777519E+01 (-0.3728239E+02) + number of electron 761.9999999 magnetization -0.0000001 + augmentation part -7.3464681 magnetization -0.8374251 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53900.60056172 + -Hartree energ DENC = -11733.15485565 + -exchange EXHF = 2057.21678907 + -V(xc)+E(xc) XCENC = 1538.83856718 + PAW double counting = 68487.22198844 -67938.89635727 + entropy T*S EENTRO = -0.01792191 + eigenvalues EBANDS = -4714.17428977 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -909.45368364 eV + + energy without entropy = -909.43576172 energy(sigma->0) = -909.44472268 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 22) --------------------------------------- + + + POTLOK: cpu time 0.2795: real time 0.2955 + SETDIJ: cpu time 3.7116: real time 3.7134 + EDDAV: cpu time 26.8987: real time 26.9173 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 30.9692: real time 31.0057 + + eigenvalue-minimisations : 2672 + total energy-change (2. order) :-0.1341629E+02 (-0.7295904E+02) + number of electron 761.9999996 magnetization -0.0000002 + augmentation part -8.4223241 magnetization -0.5539738 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53900.60056172 + -Hartree energ DENC = -11688.15778052 + -exchange EXHF = 2063.82250767 + -V(xc)+E(xc) XCENC = 1539.53682242 + PAW double counting = 67663.06096521 -67111.30713026 + entropy T*S EENTRO = -0.04135035 + eigenvalues EBANDS = -4783.29640439 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -922.86997394 eV + + energy without entropy = -922.82862360 energy(sigma->0) = -922.84929877 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 23) --------------------------------------- + + + POTLOK: cpu time 0.2959: real time 0.2961 + SETDIJ: cpu time 3.8131: real time 3.8148 + EDDAV: cpu time 27.0826: real time 27.1014 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0785: real time 0.0785 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.2726: real time 31.2933 + + eigenvalue-minimisations : 2672 + total energy-change (2. order) : 0.5593695E+01 (-0.2983334E+02) + number of electron 761.9999997 magnetization 0.0000001 + augmentation part -7.3779776 magnetization -0.5331121 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53900.60056172 + -Hartree energ DENC = -11736.85698308 + -exchange EXHF = 2064.12791041 + -V(xc)+E(xc) XCENC = 1538.62016732 + PAW double counting = 68599.62465045 -68047.75189033 + entropy T*S EENTRO = -0.05686668 + eigenvalues EBANDS = -4728.49566320 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -917.27627883 eV + + energy without entropy = -917.21941214 energy(sigma->0) = -917.24784549 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 24) --------------------------------------- + + + POTLOK: cpu time 0.2796: real time 0.2960 + SETDIJ: cpu time 3.7148: real time 3.7167 + EDDAV: cpu time 27.9161: real time 27.9354 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0763: real time 0.0763 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.9892: real time 32.0267 + + eigenvalue-minimisations : 3056 + total energy-change (2. order) : 0.4525898E+01 (-0.3037186E+02) + number of electron 761.9999999 magnetization 0.0000001 + augmentation part -9.0317782 magnetization -0.0408569 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53900.60056172 + -Hartree energ DENC = -11693.20435022 + -exchange EXHF = 2060.50497339 + -V(xc)+E(xc) XCENC = 1538.69494737 + PAW double counting = 67672.22386366 -67114.87930765 + entropy T*S EENTRO = -0.00188261 + eigenvalues EBANDS = -4769.60102131 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -912.75038109 eV + + energy without entropy = -912.74849848 energy(sigma->0) = -912.74943978 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 25) --------------------------------------- + + + POTLOK: cpu time 0.2810: real time 0.2965 + SETDIJ: cpu time 3.8046: real time 3.8064 + EDDAV: cpu time 26.8846: real time 26.9028 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.0494: real time 31.0849 + + eigenvalue-minimisations : 2648 + total energy-change (2. order) :-0.7229053E+01 (-0.7397785E+02) + number of electron 761.9999999 magnetization 0.0000002 + augmentation part -7.2550026 magnetization 0.0805408 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53900.60056172 + -Hartree energ DENC = -11742.56005816 + -exchange EXHF = 2066.64252505 + -V(xc)+E(xc) XCENC = 1538.39303550 + PAW double counting = 68629.10177594 -68072.17375271 + entropy T*S EENTRO = -0.04139588 + eigenvalues EBANDS = -4732.85396054 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -919.97943452 eV + + energy without entropy = -919.93803864 energy(sigma->0) = -919.95873658 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 26) --------------------------------------- + + + POTLOK: cpu time 0.2801: real time 0.2968 + SETDIJ: cpu time 3.7016: real time 3.7037 + EDDAV: cpu time 27.1668: real time 27.1868 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.2279: real time 31.2667 + + eigenvalue-minimisations : 2712 + total energy-change (2. order) : 0.5192148E+01 (-0.5614568E+02) + number of electron 761.9999997 magnetization -0.0000000 + augmentation part -7.8641322 magnetization -0.2812250 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53900.60056172 + -Hartree energ DENC = -11705.90969607 + -exchange EXHF = 2065.17315637 + -V(xc)+E(xc) XCENC = 1542.39720935 + PAW double counting = 67696.30042022 -67140.05910016 + entropy T*S EENTRO = -0.00022186 + eigenvalues EBANDS = -4766.20145095 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -914.78728681 eV + + energy without entropy = -914.78706496 energy(sigma->0) = -914.78717588 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 27) --------------------------------------- + + + POTLOK: cpu time 0.2937: real time 0.2944 + SETDIJ: cpu time 3.8330: real time 3.8348 + EDDAV: cpu time 26.7677: real time 26.7847 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.1026: real time 0.1026 + MIXING: cpu time 0.0012: real time 0.0012 + -------------------------------------------- + LOOP: cpu time 30.9999: real time 31.0193 + + eigenvalue-minimisations : 2560 + total energy-change (2. order) :-0.1940392E+01 (-0.5253311E+02) + number of electron 761.9999998 magnetization 0.0000002 + augmentation part -7.8870659 magnetization -0.2551830 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53900.60056172 + -Hartree energ DENC = -11752.20749336 + -exchange EXHF = 2060.01995352 + -V(xc)+E(xc) XCENC = 1538.43658514 + PAW double counting = 68568.95689481 -68017.09869161 + entropy T*S EENTRO = -0.02824229 + eigenvalues EBANDS = -4708.31908109 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -916.72767860 eV + + energy without entropy = -916.69943631 energy(sigma->0) = -916.71355746 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 28) --------------------------------------- + + + POTLOK: cpu time 0.3368: real time 0.3376 + SETDIJ: cpu time 3.6943: real time 3.6956 + EDDAV: cpu time 27.0637: real time 27.0848 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0764: real time 0.0764 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.1732: real time 31.1965 + + eigenvalue-minimisations : 2576 + total energy-change (2. order) :-0.5922229E+01 (-0.5716370E+02) + number of electron 761.9999999 magnetization 0.0000001 + augmentation part -8.7271769 magnetization 0.0044878 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53900.60056172 + -Hartree energ DENC = -11703.95003077 + -exchange EXHF = 2062.11595822 + -V(xc)+E(xc) XCENC = 1538.18389928 + PAW double counting = 67702.33972797 -67145.75806063 + entropy T*S EENTRO = -0.00000004 + eigenvalues EBANDS = -4769.09379833 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -922.64990803 eV + + energy without entropy = -922.64990799 energy(sigma->0) = -922.64990801 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 29) --------------------------------------- + + + POTLOK: cpu time 0.2835: real time 0.2969 + SETDIJ: cpu time 3.8115: real time 3.8134 + EDDAV: cpu time 26.8797: real time 26.8984 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0009: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.0547: real time 31.0887 + + eigenvalue-minimisations : 2640 + total energy-change (2. order) :-0.7228122E+01 (-0.9028348E+02) + number of electron 762.0000000 magnetization 0.0000001 + augmentation part -6.8031602 magnetization -0.4943470 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53900.60056172 + -Hartree energ DENC = -11759.95988619 + -exchange EXHF = 2067.77113272 + -V(xc)+E(xc) XCENC = 1538.25389171 + PAW double counting = 68595.06332385 -68041.61996065 + entropy T*S EENTRO = -0.00102149 + eigenvalues EBANDS = -4722.89790602 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -929.87802980 eV + + energy without entropy = -929.87700830 energy(sigma->0) = -929.87751905 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 30) --------------------------------------- + + + POTLOK: cpu time 0.2805: real time 0.2960 + SETDIJ: cpu time 3.8106: real time 3.8124 + EDDAV: cpu time 26.9255: real time 26.9458 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.0961: real time 31.1337 + + eigenvalue-minimisations : 2728 + total energy-change (2. order) :-0.6237311E+01 (-0.1563270E+03) + number of electron 761.9999999 magnetization 0.0000002 + augmentation part -6.9873644 magnetization -0.2871994 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53900.60056172 + -Hartree energ DENC = -11714.98923038 + -exchange EXHF = 2061.44503485 + -V(xc)+E(xc) XCENC = 1538.55186677 + PAW double counting = 67851.73389188 -67302.70034419 + entropy T*S EENTRO = -0.02184637 + eigenvalues EBANDS = -4763.64710967 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -936.11534083 eV + + energy without entropy = -936.09349446 energy(sigma->0) = -936.10441764 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 31) --------------------------------------- + + + POTLOK: cpu time 0.2819: real time 0.2956 + SETDIJ: cpu time 3.8405: real time 3.8423 + EDDAV: cpu time 26.7453: real time 26.7643 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0783: real time 0.0783 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.9483: real time 30.9828 + + eigenvalue-minimisations : 2544 + total energy-change (2. order) :-0.2383140E+01 (-0.1005440E+03) + number of electron 761.9999999 magnetization 0.0000002 + augmentation part -7.7726829 magnetization -0.0942538 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53900.60056172 + -Hartree energ DENC = -11765.75547063 + -exchange EXHF = 2056.06606214 + -V(xc)+E(xc) XCENC = 1536.99528793 + PAW double counting = 68818.30908370 -68274.66815774 + entropy T*S EENTRO = -0.05844037 + eigenvalues EBANDS = -4702.89924259 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -938.49848128 eV + + energy without entropy = -938.44004091 energy(sigma->0) = -938.46926109 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 32) --------------------------------------- + + + POTLOK: cpu time 0.2783: real time 0.2950 + SETDIJ: cpu time 3.7151: real time 3.7168 + EDDAV: cpu time 27.7157: real time 27.7363 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.7886: real time 31.8276 + + eigenvalue-minimisations : 3008 + total energy-change (2. order) : 0.1858728E+02 (-0.5298704E+02) + number of electron 762.0000000 magnetization 0.0000001 + augmentation part -7.9491431 magnetization 0.0630494 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53900.60056172 + -Hartree energ DENC = -11706.14350382 + -exchange EXHF = 2060.40929826 + -V(xc)+E(xc) XCENC = 1538.88952647 + PAW double counting = 67902.35278245 -67348.80292773 + entropy T*S EENTRO = -0.00155103 + eigenvalues EBANDS = -4760.12722657 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -919.91120569 eV + + energy without entropy = -919.90965466 energy(sigma->0) = -919.91043018 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 33) --------------------------------------- + + + POTLOK: cpu time 0.2956: real time 0.2957 + SETDIJ: cpu time 3.8506: real time 3.8525 + EDDAV: cpu time 26.5717: real time 26.5901 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0782: real time 0.0791 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 30.7984: real time 30.8197 + + eigenvalue-minimisations : 2448 + total energy-change (2. order) :-0.4265800E+02 (-0.2342177E+03) + number of electron 762.0000000 magnetization 0.0000002 + augmentation part -6.8535437 magnetization -1.0154367 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53900.60056172 + -Hartree energ DENC = -11799.76071791 + -exchange EXHF = 2071.55087108 + -V(xc)+E(xc) XCENC = 1539.40121467 + PAW double counting = 69023.21033390 -68483.02714869 + entropy T*S EENTRO = -0.07152367 + eigenvalues EBANDS = -4707.38462647 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -962.56920082 eV + + energy without entropy = -962.49767715 energy(sigma->0) = -962.53343898 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 34) --------------------------------------- + + + POTLOK: cpu time 0.2833: real time 0.2957 + SETDIJ: cpu time 3.8082: real time 3.8100 + EDDAV: cpu time 27.8881: real time 27.9070 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0783: real time 0.0783 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.0602: real time 32.0934 + + eigenvalue-minimisations : 3064 + total energy-change (2. order) : 0.2682246E+02 (-0.6283761E+02) + number of electron 761.9999997 magnetization -0.0000002 + augmentation part -5.2965402 magnetization -0.0546535 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53900.60056172 + -Hartree energ DENC = -11732.95361564 + -exchange EXHF = 2057.47879484 + -V(xc)+E(xc) XCENC = 1539.02311195 + PAW double counting = 67864.80787746 -67313.37831534 + entropy T*S EENTRO = -0.01630484 + eigenvalues EBANDS = -4744.22068440 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -935.74673968 eV + + energy without entropy = -935.73043484 energy(sigma->0) = -935.73858726 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 35) --------------------------------------- + + + POTLOK: cpu time 0.2958: real time 0.2959 + SETDIJ: cpu time 3.8371: real time 3.8389 + EDDAV: cpu time 26.6763: real time 26.6950 + DOS: cpu time 0.0015: real time 0.0014 + CHARGE: cpu time 0.0790: real time 0.0796 + MIXING: cpu time 0.0009: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.8906: real time 30.9119 + + eigenvalue-minimisations : 2600 + total energy-change (2. order) :-0.5151818E+02 (-0.3674087E+03) + number of electron 761.9999998 magnetization 0.0000005 + augmentation part -1.7574972 magnetization -0.1521922 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53900.60056172 + -Hartree energ DENC = -11831.06747640 + -exchange EXHF = 2057.24795311 + -V(xc)+E(xc) XCENC = 1537.48148661 + PAW double counting = 69019.83967387 -68497.66666700 + entropy T*S EENTRO = -0.08878654 + eigenvalues EBANDS = -4666.52349500 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -987.26491507 eV + + energy without entropy = -987.17612853 energy(sigma->0) = -987.22052180 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 36) --------------------------------------- + + + POTLOK: cpu time 0.2803: real time 0.2956 + SETDIJ: cpu time 3.8373: real time 3.8391 + EDDAV: cpu time 27.4288: real time 27.4474 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0792: real time 0.0792 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.6275: real time 31.6632 + + eigenvalue-minimisations : 2768 + total energy-change (2. order) : 0.2748175E+02 (-0.1652171E+03) + number of electron 761.9999998 magnetization -0.0000003 + augmentation part -4.2781570 magnetization 0.3931810 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53900.60056172 + -Hartree energ DENC = -11722.10420215 + -exchange EXHF = 2035.74423964 + -V(xc)+E(xc) XCENC = 1534.15368791 + PAW double counting = 67568.42933118 -67041.31114671 + entropy T*S EENTRO = -0.00005366 + eigenvalues EBANDS = -4728.20741473 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -959.78316225 eV + + energy without entropy = -959.78310859 energy(sigma->0) = -959.78313542 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 37) --------------------------------------- + + + POTLOK: cpu time 0.2799: real time 0.2952 + SETDIJ: cpu time 3.7754: real time 3.7775 + EDDAV: cpu time 26.7671: real time 26.7871 + DOS: cpu time 0.0016: real time 0.0016 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The forces and other quantities evaluated | +| might not be reliable so examine the results carefully. If you find | +| spurious results, we suggest increasing NELM, if you were close to | +| convergence or switching to a different ALGO or adjusting the | +| density mixing parameters otherwise. | +| | + ----------------------------------------------------------------------------- + + + optimized coefficients for linear combined projectors, energy window -52.84 21.47 + species Ce NT= 1 L= 0 0.985 -0.069 + species Ce NT= 1 L= 1 0.968 0.042 + species Ce NT= 1 L= 2 0.722 -0.758 + species Ce NT= 1 L= 3 0.936 0.937 + species O NT= 2 L= 0 0.901 -0.968 + species O NT= 2 L= 1 0.851 -0.936 + + + + total charge + +# of ion s p d f tot +-------------------------------------------------- + 1 2.075 5.798 1.158 0.958 9.990 + 2 1.972 5.731 0.437 0.521 8.660 + 3 2.042 5.810 1.024 0.922 9.798 + 4 2.000 5.795 0.716 0.612 9.123 + 5 2.067 5.803 1.181 1.601 10.652 + 6 2.079 5.818 1.197 1.001 10.095 + 7 2.054 5.774 1.043 3.769 12.640 + 8 2.033 5.817 0.989 0.711 9.550 + 9 2.758 5.433 3.532 2.480 14.202 + 10 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+-------------------------------------------------------------------------------------------------------- + + + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0344: real time 0.0378 + FEWALD: cpu time 0.0056: real time 0.0056 + + real space projection operators: + total allocation : 64574.94 KBytes + max/ min on nodes : 4924.81 3647.12 + + ORTHCH: cpu time 0.2137: real time 0.2138 + LOOP+: cpu time 1213.6890: real time 1214.9226 + + +--------------------------------------- Ionic step 2 ------------------------------------------- + + + + +--------------------------------------- Iteration 2( 1) --------------------------------------- + + + POTLOK: cpu time 0.2684: real time 0.2684 + SETDIJ: cpu time 3.8055: real time 3.8074 + EDDAV: cpu time 26.3054: real time 26.3235 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0821: real time 0.0821 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.4639: real time 30.4838 + + eigenvalue-minimisations : 2376 + total energy-change (2. order) : 0.1927234E+04 (-0.4262841E+04) + number of electron 761.9999999 magnetization 0.0000001 + augmentation part 54.0397827 magnetization 1.7970651 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -49748.66011475 + -Hartree energ DENC = -14709.49374001 + -exchange EXHF = 1985.98077078 + -V(xc)+E(xc) XCENC = 1543.24595408 + PAW double counting = 72290.61285135 -71892.49095871 + entropy T*S EENTRO = -0.05935302 + eigenvalues EBANDS = -3945.52638638 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 817.72198134 eV + + energy without entropy = 817.78133435 energy(sigma->0) = 817.75165784 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 2) --------------------------------------- + + + POTLOK: cpu time 0.2860: real time 0.2968 + SETDIJ: cpu time 3.8345: real time 3.8362 + EDDAV: cpu time 26.9435: real time 26.9620 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0784: real time 0.0784 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.1447: real time 31.1757 + + eigenvalue-minimisations : 2536 + total energy-change (2. order) :-0.1147065E+04 (-0.2779771E+04) + number of electron 761.9999997 magnetization 0.0000001 + augmentation part 43.6309650 magnetization 2.9920501 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -49748.66011475 + -Hartree energ DENC = -14837.99722471 + -exchange EXHF = 1842.14597292 + -V(xc)+E(xc) XCENC = 1507.78636287 + PAW double counting = 80759.51892850 -80630.96565103 + entropy T*S EENTRO = -0.02326007 + eigenvalues EBANDS = -4515.26065097 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -329.34267923 eV + + energy without entropy = -329.31941916 energy(sigma->0) = -329.33104919 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 3) --------------------------------------- + + + POTLOK: cpu time 0.2822: real time 0.2955 + SETDIJ: cpu time 3.8251: real time 3.8269 + EDDAV: cpu time 27.1311: real time 27.1513 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.3185: real time 31.3537 + + eigenvalue-minimisations : 2840 + total energy-change (2. order) :-0.3226809E+03 (-0.2021313E+04) + number of electron 761.9999997 magnetization 0.0000004 + augmentation part 27.6335420 magnetization 0.1149369 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -49748.66011475 + -Hartree energ DENC = -14579.02912972 + -exchange EXHF = 1887.33511304 + -V(xc)+E(xc) XCENC = 1494.02528125 + PAW double counting = 84070.86513696 -83996.78532138 + entropy T*S EENTRO = -0.04008844 + eigenvalues EBANDS = -5073.84737593 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -652.02354098 eV + + energy without entropy = -651.98345254 energy(sigma->0) = -652.00349676 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 4) --------------------------------------- + + + POTLOK: cpu time 0.2800: real time 0.2968 + SETDIJ: cpu time 3.8459: real time 3.8478 + EDDAV: cpu time 26.2631: real time 26.2814 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0950: real time 0.0955 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.4864: real time 30.5239 + + eigenvalue-minimisations : 2304 + total energy-change (2. order) :-0.5272729E+02 (-0.8482703E+03) + number of electron 761.9999995 magnetization -0.0000000 + augmentation part 12.9775990 magnetization 0.0946040 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -49748.66011475 + -Hartree energ DENC = -14692.73139814 + -exchange EXHF = 1963.38010656 + -V(xc)+E(xc) XCENC = 1504.36233871 + PAW double counting = 85558.23234309 -85396.69670395 + entropy T*S EENTRO = -0.02076173 + eigenvalues EBANDS = -5186.72960132 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -704.75083353 eV + + energy without entropy = -704.73007180 energy(sigma->0) = -704.74045266 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 5) --------------------------------------- + + + POTLOK: cpu time 0.2790: real time 0.2945 + SETDIJ: cpu time 3.8305: real time 3.8324 + EDDAV: cpu time 27.3270: real time 27.3464 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0767: real time 0.0767 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.5157: real time 31.5524 + + eigenvalue-minimisations : 3112 + total energy-change (2. order) : 0.2413486E+02 (-0.4616991E+03) + number of electron 761.9999994 magnetization 0.0000002 + augmentation part 11.1531679 magnetization 0.2511796 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -49748.66011475 + -Hartree energ DENC = -14674.19488807 + -exchange EXHF = 2020.20537165 + -V(xc)+E(xc) XCENC = 1520.04752130 + PAW double counting = 83989.60079121 -83693.80673264 + entropy T*S EENTRO = -0.00472738 + eigenvalues EBANDS = -5387.91614981 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -680.61597049 eV + + energy without entropy = -680.61124311 energy(sigma->0) = -680.61360680 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 6) --------------------------------------- + + + POTLOK: cpu time 0.2955: real time 0.2956 + SETDIJ: cpu time 3.8189: real time 3.8210 + EDDAV: cpu time 26.4615: real time 26.4808 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0789: real time 0.0789 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.6571: real time 30.6786 + + eigenvalue-minimisations : 2464 + total energy-change (2. order) :-0.1493615E+03 (-0.7024442E+03) + number of electron 761.9999994 magnetization -0.0000000 + augmentation part 15.8497449 magnetization 0.4963469 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -49748.66011475 + -Hartree energ DENC = -15332.80825802 + -exchange EXHF = 2086.60166642 + -V(xc)+E(xc) XCENC = 1544.99140491 + PAW double counting = 87285.21221856 -86984.14822322 + entropy T*S EENTRO = -0.02931293 + eigenvalues EBANDS = -4975.24981107 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -829.97747210 eV + + energy without entropy = -829.94815918 energy(sigma->0) = -829.96281564 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 7) --------------------------------------- + + + POTLOK: cpu time 0.2805: real time 0.2959 + SETDIJ: cpu time 3.8070: real time 3.8088 + EDDAV: cpu time 27.0843: real time 27.1047 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.2514: real time 31.2890 + + eigenvalue-minimisations : 2744 + total energy-change (2. order) : 0.1742732E+03 (-0.3539656E+03) + number of electron 761.9999993 magnetization 0.0000002 + augmentation part 9.1493428 magnetization 0.3381940 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -49748.66011475 + -Hartree energ DENC = -15327.06914535 + -exchange EXHF = 2037.92250124 + -V(xc)+E(xc) XCENC = 1548.50557966 + PAW double counting = 83775.81779160 -83411.80412596 + entropy T*S EENTRO = -0.01398164 + eigenvalues EBANDS = -4824.51569823 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -655.70423543 eV + + energy without entropy = -655.69025379 energy(sigma->0) = -655.69724461 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 8) --------------------------------------- + + + POTLOK: cpu time 0.2799: real time 0.2962 + SETDIJ: cpu time 3.8322: real time 3.8342 + EDDAV: cpu time 26.1636: real time 26.1808 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0794: real time 0.0794 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.3573: real time 30.3928 + + eigenvalue-minimisations : 2240 + total energy-change (2. order) :-0.1040064E+03 (-0.4476732E+03) + number of electron 761.9999993 magnetization -0.0000002 + augmentation part 8.8558193 magnetization -0.1850738 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -49748.66011475 + -Hartree energ DENC = -15524.27340704 + -exchange EXHF = 2048.90443400 + -V(xc)+E(xc) XCENC = 1551.45010309 + PAW double counting = 89252.92105468 -88869.55766708 + entropy T*S EENTRO = -0.02131691 + eigenvalues EBANDS = -4764.58670543 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -759.71066145 eV + + energy without entropy = -759.68934454 energy(sigma->0) = -759.70000299 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 9) --------------------------------------- + + + POTLOK: cpu time 0.2848: real time 0.2943 + SETDIJ: cpu time 3.8306: real time 3.8324 + EDDAV: cpu time 26.3243: real time 26.3413 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.5199: real time 30.5482 + + eigenvalue-minimisations : 2408 + total energy-change (2. order) :-0.2458187E+02 (-0.4929201E+03) + number of electron 761.9999994 magnetization 0.0000003 + augmentation part 4.4966083 magnetization 1.1413182 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -49748.66011475 + -Hartree energ DENC = -15401.91128691 + -exchange EXHF = 2042.21332576 + -V(xc)+E(xc) XCENC = 1550.25250908 + PAW double counting = 87855.10029180 -87452.46264795 + entropy T*S EENTRO = -0.00069461 + eigenvalues EBANDS = -4922.93687455 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -784.29253413 eV + + energy without entropy = -784.29183952 energy(sigma->0) = -784.29218683 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 10) --------------------------------------- + + + POTLOK: cpu time 0.2803: real time 0.2980 + SETDIJ: cpu time 3.8058: real time 3.8076 + EDDAV: cpu time 25.9228: real time 25.9396 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0786: real time 0.0786 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.0898: real time 30.1262 + + eigenvalue-minimisations : 2104 + total energy-change (2. order) :-0.4182299E+02 (-0.5303979E+03) + number of electron 761.9999993 magnetization -0.0000001 + augmentation part 7.1277353 magnetization 0.7541271 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -49748.66011475 + -Hartree energ DENC = -15598.71845807 + -exchange EXHF = 2058.53413424 + -V(xc)+E(xc) XCENC = 1552.23996187 + PAW double counting = 96883.32691725 -96454.40194003 + entropy T*S EENTRO = -0.00083852 + eigenvalues EBANDS = -4812.54814262 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -826.11552262 eV + + energy without entropy = -826.11468410 energy(sigma->0) = -826.11510336 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 11) --------------------------------------- + + + POTLOK: cpu time 0.2962: real time 0.2964 + SETDIJ: cpu time 3.8259: real time 3.8278 + EDDAV: cpu time 26.2205: real time 26.2405 + DOS: cpu time 0.0010: real time 0.0010 + CHARGE: cpu time 0.0772: real time 0.0777 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.4218: real time 30.4444 + + eigenvalue-minimisations : 2232 + total energy-change (2. order) : 0.9113599E+02 (-0.3121516E+03) + number of electron 761.9999992 magnetization 0.0000001 + augmentation part -0.5887715 magnetization 0.8865878 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -49748.66011475 + -Hartree energ DENC = -15400.25165849 + -exchange EXHF = 2043.87290383 + -V(xc)+E(xc) XCENC = 1549.12580520 + PAW double counting = 90102.13960283 -89654.62529565 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4920.69373384 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -734.97953287 eV + + energy without entropy = -734.97953287 energy(sigma->0) = -734.97953287 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 12) --------------------------------------- + + + POTLOK: cpu time 0.2802: real time 0.2956 + SETDIJ: cpu time 3.7956: real time 3.7975 + EDDAV: cpu time 26.0795: real time 26.0982 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0883: real time 0.0883 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 30.2462: real time 30.2822 + + eigenvalue-minimisations : 2160 + total energy-change (2. order) :-0.6944417E+02 (-0.4475159E+03) + number of electron 761.9999992 magnetization 0.0000001 + augmentation part 5.1926128 magnetization -0.1717838 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -49748.66011475 + -Hartree energ DENC = -15558.86741798 + -exchange EXHF = 2063.30776999 + -V(xc)+E(xc) XCENC = 1551.38527179 + PAW double counting = 101280.36725155 -100798.67715496 + entropy T*S EENTRO = -0.00607354 + eigenvalues EBANDS = -4887.38619791 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -804.42370781 eV + + energy without entropy = -804.41763427 energy(sigma->0) = -804.42067104 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 13) --------------------------------------- + + + POTLOK: cpu time 0.2968: real time 0.2970 + SETDIJ: cpu time 3.8121: real time 3.8141 + EDDAV: cpu time 26.4875: real time 26.5077 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0776: real time 0.0782 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.6762: real time 30.6989 + + eigenvalue-minimisations : 2376 + total energy-change (2. order) :-0.7941221E+01 (-0.6615068E+03) + number of electron 761.9999992 magnetization -0.0000000 + augmentation part 1.8657532 magnetization 0.4850082 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -49748.66011475 + -Hartree energ DENC = -15427.70395322 + -exchange EXHF = 2056.18067920 + -V(xc)+E(xc) XCENC = 1550.20822351 + PAW double counting = 94125.50787604 -93676.52628385 + entropy T*S EENTRO = -0.00000682 + eigenvalues EBANDS = -4985.48430691 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -812.36492880 eV + + energy without entropy = -812.36492198 energy(sigma->0) = -812.36492539 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 14) --------------------------------------- + + + POTLOK: cpu time 0.2805: real time 0.2948 + SETDIJ: cpu time 3.8370: real time 3.8389 + EDDAV: cpu time 26.1499: real time 26.1695 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0768: real time 0.0768 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.3468: real time 30.3826 + + eigenvalue-minimisations : 2200 + total energy-change (2. order) : 0.6961735E+01 (-0.5022620E+03) + number of electron 761.9999992 magnetization 0.0000001 + augmentation part 5.3471764 magnetization -0.1413022 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -49748.66011475 + -Hartree energ DENC = -15577.83156926 + -exchange EXHF = 2058.36294819 + -V(xc)+E(xc) XCENC = 1551.21844967 + PAW double counting = 105975.53143593 -105486.34089726 + entropy T*S EENTRO = -0.02408795 + eigenvalues EBANDS = -4871.77231666 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -805.40319410 eV + + energy without entropy = -805.37910614 energy(sigma->0) = -805.39115012 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 15) --------------------------------------- + + + POTLOK: cpu time 0.2821: real time 0.2967 + SETDIJ: cpu time 3.7960: real time 3.7978 + EDDAV: cpu time 26.0683: real time 26.0868 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0786: real time 0.0786 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.2275: real time 30.2624 + + eigenvalue-minimisations : 2152 + total energy-change (2. order) : 0.2818298E+02 (-0.5292126E+03) + number of electron 761.9999991 magnetization 0.0000003 + augmentation part -0.6474285 magnetization 0.1014259 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -49748.66011475 + -Hartree energ DENC = -15426.70485881 + -exchange EXHF = 2047.16326444 + -V(xc)+E(xc) XCENC = 1547.69483542 + PAW double counting = 95275.29241380 -94811.01829066 + entropy T*S EENTRO = -0.00029888 + eigenvalues EBANDS = -4955.10012405 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -777.22021550 eV + + energy without entropy = -777.21991662 energy(sigma->0) = -777.22006606 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 16) --------------------------------------- + + + POTLOK: cpu time 0.2793: real time 0.2955 + SETDIJ: cpu time 3.8082: real time 3.8105 + EDDAV: cpu time 26.0386: real time 26.0567 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.2059: real time 30.2425 + + eigenvalue-minimisations : 2144 + total energy-change (2. order) :-0.4868255E+02 (-0.5538184E+03) + number of electron 761.9999990 magnetization 0.0000000 + augmentation part 4.5839056 magnetization -0.8624848 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -49748.66011475 + -Hartree energ DENC = -15565.83457257 + -exchange EXHF = 2061.96091303 + -V(xc)+E(xc) XCENC = 1550.06927885 + PAW double counting = 108541.22109569 -108041.89734764 + entropy T*S EENTRO = -0.00370095 + eigenvalues EBANDS = -4916.87127188 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -825.90276222 eV + + energy without entropy = -825.89906127 energy(sigma->0) = -825.90091175 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 17) --------------------------------------- + + + POTLOK: cpu time 0.2793: real time 0.2966 + SETDIJ: cpu time 3.8245: real time 3.8261 + EDDAV: cpu time 26.3933: real time 26.4112 + DOS: cpu time 0.0011: real time 0.0011 + CHARGE: cpu time 0.0770: real time 0.0770 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.5759: real time 30.6128 + + eigenvalue-minimisations : 2360 + total energy-change (2. order) : 0.1030273E+01 (-0.8381545E+03) + number of electron 761.9999992 magnetization 0.0000005 + augmentation part 0.6926672 magnetization -0.6122534 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -49748.66011475 + -Hartree energ DENC = -15428.31335627 + -exchange EXHF = 2055.15455865 + -V(xc)+E(xc) XCENC = 1548.58309223 + PAW double counting = 97779.18963641 -97335.53614885 + entropy T*S EENTRO = -0.00000002 + eigenvalues EBANDS = -4989.40311421 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -824.87248881 eV + + energy without entropy = -824.87248879 energy(sigma->0) = -824.87248880 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 18) --------------------------------------- + + + POTLOK: cpu time 0.2964: real time 0.2965 + SETDIJ: cpu time 3.8383: real time 3.8400 + EDDAV: cpu time 26.1044: real time 26.1229 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.3193: real time 30.3396 + + eigenvalue-minimisations : 2152 + total energy-change (2. order) : 0.4539171E+02 (-0.4706840E+03) + number of electron 761.9999992 magnetization 0.0000003 + augmentation part 2.4841815 magnetization -0.8758244 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -49748.66011475 + -Hartree energ DENC = -15559.76465979 + -exchange EXHF = 2056.15886966 + -V(xc)+E(xc) XCENC = 1549.43516067 + PAW double counting = 111547.19189605 -111046.49032891 + entropy T*S EENTRO = -0.00012019 + eigenvalues EBANDS = -4871.46443829 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -779.48077756 eV + + energy without entropy = -779.48065737 energy(sigma->0) = -779.48071746 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 19) --------------------------------------- + + + POTLOK: cpu time 0.2801: real time 0.2955 + SETDIJ: cpu time 3.8288: real time 3.8304 + EDDAV: cpu time 26.3762: real time 26.3945 + DOS: cpu time 0.0011: real time 0.0011 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.5643: real time 30.5995 + + eigenvalue-minimisations : 2176 + total energy-change (2. order) : 0.3618384E+02 (-0.4223180E+03) + number of electron 761.9999989 magnetization 0.0000002 + augmentation part -2.1300444 magnetization 0.1815605 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -49748.66011475 + -Hartree energ DENC = -15416.93327017 + -exchange EXHF = 2050.72603510 + -V(xc)+E(xc) XCENC = 1547.16437315 + PAW double counting = 102166.61793728 -101680.54297700 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4955.78188242 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -743.29694081 eV + + energy without entropy = -743.29694081 energy(sigma->0) = -743.29694081 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 20) --------------------------------------- + + + POTLOK: cpu time 0.2812: real time 0.2957 + SETDIJ: cpu time 3.8251: real time 3.8269 + EDDAV: cpu time 26.1282: real time 26.1458 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.3139: real time 30.3479 + + eigenvalue-minimisations : 2184 + total energy-change (2. order) :-0.6987188E+02 (-0.5262301E+03) + number of electron 761.9999988 magnetization -0.0000017 + augmentation part 4.6616736 magnetization -0.1868043 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -49748.66011475 + -Hartree energ DENC = -15577.49453570 + -exchange EXHF = 2061.01871183 + -V(xc)+E(xc) XCENC = 1549.76790912 + PAW double counting = 114978.63615930 -114456.78009782 + entropy T*S EENTRO = -0.02145800 + eigenvalues EBANDS = -4913.74834781 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -813.16881584 eV + + energy without entropy = -813.14735784 energy(sigma->0) = -813.15808684 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 21) --------------------------------------- + + + POTLOK: cpu time 0.2800: real time 0.2961 + SETDIJ: cpu time 3.8217: real time 3.8229 + EDDAV: cpu time 26.2319: real time 26.2485 + DOS: cpu time 0.0011: real time 0.0011 + CHARGE: cpu time 0.0779: real time 0.0779 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 30.4133: real time 30.4472 + + eigenvalue-minimisations : 2296 + total energy-change (2. order) :-0.2091181E+02 (-0.8230876E+03) + number of electron 761.9999987 magnetization -0.0000013 + augmentation part -0.3415710 magnetization -0.1869069 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -49748.66011475 + -Hartree energ DENC = -15443.28767168 + -exchange EXHF = 2052.03244362 + -V(xc)+E(xc) XCENC = 1547.72908502 + PAW double counting = 101961.09387811 -101506.80650397 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4990.29469680 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -834.08062246 eV + + energy without entropy = -834.08062246 energy(sigma->0) = -834.08062246 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 22) --------------------------------------- + + + POTLOK: cpu time 0.2787: real time 0.2945 + SETDIJ: cpu time 3.8147: real time 3.8161 + EDDAV: cpu time 26.0032: real time 26.0181 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.1765: real time 30.2086 + + eigenvalue-minimisations : 2144 + total energy-change (2. order) : 0.4203767E+02 (-0.4945221E+03) + number of electron 761.9999993 magnetization 0.0000050 + augmentation part 2.6591263 magnetization -0.0969935 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -49748.66011475 + -Hartree energ DENC = -15583.99518905 + -exchange EXHF = 2059.78185192 + -V(xc)+E(xc) XCENC = 1549.61474196 + PAW double counting = 114894.16741532 -114383.81407909 + entropy T*S EENTRO = -0.02117062 + eigenvalues EBANDS = -4873.22936370 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -792.04295001 eV + + energy without entropy = -792.02177939 energy(sigma->0) = -792.03236470 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 23) --------------------------------------- + + + POTLOK: cpu time 0.2968: real time 0.2969 + SETDIJ: cpu time 3.8287: real time 3.8304 + EDDAV: cpu time 25.9602: real time 25.9776 + DOS: cpu time 0.0011: real time 0.0011 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.1656: real time 30.1848 + + eigenvalue-minimisations : 2096 + total energy-change (2. order) : 0.4207007E+02 (-0.4592797E+03) + number of electron 761.9999990 magnetization -0.0000011 + augmentation part -2.2716413 magnetization 0.1988068 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -49748.66011475 + -Hartree energ DENC = -15435.30632315 + -exchange EXHF = 2051.31681097 + -V(xc)+E(xc) XCENC = 1547.11944342 + PAW double counting = 102398.81848478 -101913.73771550 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4943.63642463 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -749.97288085 eV + + energy without entropy = -749.97288085 energy(sigma->0) = -749.97288085 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 24) --------------------------------------- + + + POTLOK: cpu time 0.2826: real time 0.2943 + SETDIJ: cpu time 3.8317: real time 3.8336 + EDDAV: cpu time 26.0690: real time 26.0864 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0777: real time 0.0778 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 30.2630: real time 30.2940 + + eigenvalue-minimisations : 2144 + total energy-change (2. order) :-0.4998485E+02 (-0.4996085E+03) + number of electron 761.9999985 magnetization -0.0000059 + augmentation part 3.2610761 magnetization -0.5983948 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -49748.66011475 + -Hartree energ DENC = -15558.85530067 + -exchange EXHF = 2062.91526702 + -V(xc)+E(xc) XCENC = 1549.79593171 + PAW double counting = 114300.62892655 -113776.39918615 + entropy T*S EENTRO = -0.00000016 + eigenvalues EBANDS = -4923.49621377 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -799.95773222 eV + + energy without entropy = -799.95773206 energy(sigma->0) = -799.95773214 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 25) --------------------------------------- + + + POTLOK: cpu time 0.2948: real time 0.2954 + SETDIJ: cpu time 3.8057: real time 3.8075 + EDDAV: cpu time 26.4666: real time 26.4846 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0770: real time 0.0770 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.6463: real time 30.6666 + + eigenvalue-minimisations : 2496 + total energy-change (2. order) :-0.5178922E+02 (-0.8613982E+03) + number of electron 761.9999965 magnetization -0.0000100 + augmentation part 0.5866254 magnetization 0.0386121 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -49748.66011475 + -Hartree energ DENC = -15432.01450812 + -exchange EXHF = 2057.61704497 + -V(xc)+E(xc) XCENC = 1548.36629705 + PAW double counting = 102021.62124700 -101562.60882227 + entropy T*S EENTRO = -0.00055484 + eigenvalues EBANDS = -5030.18050115 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -851.74695411 eV + + energy without entropy = -851.74639927 energy(sigma->0) = -851.74667669 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 26) --------------------------------------- + + + POTLOK: cpu time 0.2798: real time 0.2954 + SETDIJ: cpu time 3.8110: real time 3.8128 + EDDAV: cpu time 26.0429: real time 26.0620 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0783: real time 0.0783 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.2142: real time 30.2508 + + eigenvalue-minimisations : 2160 + total energy-change (2. order) : 0.1891312E+02 (-0.6403387E+03) + number of electron 761.9999982 magnetization 0.0000224 + augmentation part 3.4577027 magnetization -0.1096416 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -49748.66011475 + -Hartree energ DENC = -15594.59713170 + -exchange EXHF = 2058.86759411 + -V(xc)+E(xc) XCENC = 1549.83548830 + PAW double counting = 114281.94860151 -113782.65590267 + entropy T*S EENTRO = -0.00064105 + eigenvalues EBANDS = -4891.68469072 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -832.83383898 eV + + energy without entropy = -832.83319793 energy(sigma->0) = -832.83351845 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 27) --------------------------------------- + + + POTLOK: cpu time 0.2791: real time 0.2961 + SETDIJ: cpu time 3.8090: real time 3.8104 + EDDAV: cpu time 26.0592: real time 26.0792 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.2270: real time 30.2654 + + eigenvalue-minimisations : 2168 + total energy-change (2. order) : 0.6118312E+02 (-0.5206123E+03) + number of electron 761.9999978 magnetization -0.0000224 + augmentation part -2.4127754 magnetization 1.0783103 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -49748.66011475 + -Hartree energ DENC = -15429.99261481 + -exchange EXHF = 2050.37648690 + -V(xc)+E(xc) XCENC = 1546.98514585 + PAW double counting = 100589.84990891 -100114.79190733 + entropy T*S EENTRO = -0.00648677 + eigenvalues EBANDS = -4959.52409662 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -771.65072061 eV + + energy without entropy = -771.64423384 energy(sigma->0) = -771.64747723 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 28) --------------------------------------- + + + POTLOK: cpu time 0.2809: real time 0.2953 + SETDIJ: cpu time 3.8279: real time 3.8299 + EDDAV: cpu time 26.0127: real time 26.0303 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.2017: real time 30.2356 + + eigenvalue-minimisations : 2136 + total energy-change (2. order) :-0.1054859E+02 (-0.4464164E+03) + number of electron 762.0000084 magnetization 0.0000422 + augmentation part 1.8570668 magnetization 0.2850381 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -49748.66011475 + -Hartree energ DENC = -15520.78743022 + -exchange EXHF = 2062.92551510 + -V(xc)+E(xc) XCENC = 1549.19512084 + PAW double counting = 111154.07661042 -110637.46332661 + entropy T*S EENTRO = -0.00117354 + eigenvalues EBANDS = -4935.59747020 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -782.19931097 eV + + energy without entropy = -782.19813742 energy(sigma->0) = -782.19872419 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 29) --------------------------------------- + + + POTLOK: cpu time 0.2811: real time 0.2949 + SETDIJ: cpu time 3.8293: real time 3.8314 + EDDAV: cpu time 26.3664: real time 26.3859 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0770: real time 0.0770 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.5560: real time 30.5913 + + eigenvalue-minimisations : 2408 + total energy-change (2. order) :-0.5918689E+02 (-0.8030889E+03) + number of electron 762.0000109 magnetization 0.0000304 + augmentation part -0.7591595 magnetization 0.3969317 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -49748.66011475 + -Hartree energ DENC = -15396.53263737 + -exchange EXHF = 2058.34718025 + -V(xc)+E(xc) XCENC = 1547.85430077 + PAW double counting = 102292.77125793 -101827.56688698 + entropy T*S EENTRO = -0.00446672 + eigenvalues EBANDS = -5061.70779001 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -841.38619888 eV + + energy without entropy = -841.38173217 energy(sigma->0) = -841.38396552 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 30) --------------------------------------- + + + POTLOK: cpu time 0.2952: real time 0.2957 + SETDIJ: cpu time 3.8557: real time 3.8575 + EDDAV: cpu time 26.1432: real time 26.1611 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0784: real time 0.0784 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.3746: real time 30.3949 + + eigenvalue-minimisations : 2264 + total energy-change (2. order) :-0.1637250E+01 (-0.5958411E+03) + number of electron 761.9999983 magnetization -0.0000648 + augmentation part 4.1672383 magnetization -0.8074124 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -49748.66011475 + -Hartree energ DENC = -15594.04352264 + -exchange EXHF = 2061.74835210 + -V(xc)+E(xc) XCENC = 1549.70398772 + PAW double counting = 117093.39113498 -116582.09051467 + entropy T*S EENTRO = -0.02395761 + eigenvalues EBANDS = -4917.16177173 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -843.02344860 eV + + energy without entropy = -842.99949100 energy(sigma->0) = -843.01146980 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 31) --------------------------------------- + + + POTLOK: cpu time 0.2786: real time 0.2949 + SETDIJ: cpu time 3.8073: real time 3.8092 + EDDAV: cpu time 26.3601: real time 26.3792 + DOS: cpu time 0.0011: real time 0.0011 + CHARGE: cpu time 0.0868: real time 0.0868 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 30.5346: real time 30.5719 + + eigenvalue-minimisations : 2232 + total energy-change (2. order) : 0.8032183E+02 (-0.5196340E+03) + number of electron 761.9999627 magnetization -0.0001243 + augmentation part -1.5601711 magnetization -1.6260237 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -49748.66011475 + -Hartree energ DENC = -15416.40429281 + -exchange EXHF = 2045.68581642 + -V(xc)+E(xc) XCENC = 1545.87839018 + PAW double counting = 101950.85197134 -101470.81943248 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4963.34691372 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -762.70161784 eV + + energy without entropy = -762.70161784 energy(sigma->0) = -762.70161784 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 32) --------------------------------------- + + + POTLOK: cpu time 0.2940: real time 0.2947 + SETDIJ: cpu time 3.8345: real time 3.8361 + EDDAV: cpu time 26.1161: real time 26.1347 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.3248: real time 30.3458 + + eigenvalue-minimisations : 2216 + total energy-change (2. order) :-0.1803433E+02 (-0.5006842E+03) + number of electron 762.0000298 magnetization 0.0000938 + augmentation part 1.9813836 magnetization 0.2510327 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -49748.66011475 + -Hartree energ DENC = -15525.62244443 + -exchange EXHF = 2063.23277913 + -V(xc)+E(xc) XCENC = 1548.94024244 + PAW double counting = 108365.97333788 -107858.78634604 + entropy T*S EENTRO = -0.02399910 + eigenvalues EBANDS = -4919.90236417 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -780.73595105 eV + + energy without entropy = -780.71195195 energy(sigma->0) = -780.72395150 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 33) --------------------------------------- + + + POTLOK: cpu time 0.2811: real time 0.2951 + SETDIJ: cpu time 3.8140: real time 3.8157 + EDDAV: cpu time 26.4320: real time 26.4504 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0769: real time 0.0769 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.6060: real time 30.6401 + + eigenvalue-minimisations : 2464 + total energy-change (2. order) :-0.6805585E+02 (-0.8154202E+03) + number of electron 762.0000819 magnetization 0.0002398 + augmentation part 0.5588596 magnetization -1.4538973 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -49748.66011475 + -Hartree energ DENC = -15404.50877309 + -exchange EXHF = 2058.61184201 + -V(xc)+E(xc) XCENC = 1548.35551293 + PAW double counting = 100387.22913032 -99930.06710592 + entropy T*S EENTRO = -0.00129562 + eigenvalues EBANDS = -5053.86395158 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -848.79179770 eV + + energy without entropy = -848.79050208 energy(sigma->0) = -848.79114989 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 34) --------------------------------------- + + + POTLOK: cpu time 0.2791: real time 0.2959 + SETDIJ: cpu time 3.8176: real time 3.8192 + EDDAV: cpu time 26.1393: real time 26.1593 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.3162: real time 30.3547 + + eigenvalue-minimisations : 2216 + total energy-change (2. order) : 0.2207787E+02 (-0.5631235E+03) + number of electron 761.9999817 magnetization -0.0003024 + augmentation part 4.0883725 magnetization -0.8556364 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -49748.66011475 + -Hartree energ DENC = -15575.49945042 + -exchange EXHF = 2059.41993577 + -V(xc)+E(xc) XCENC = 1550.01961307 + PAW double counting = 111353.77646254 -110859.19317371 + entropy T*S EENTRO = -0.00146351 + eigenvalues EBANDS = -4900.68869223 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -826.71392523 eV + + energy without entropy = -826.71246173 energy(sigma->0) = -826.71319348 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 35) --------------------------------------- + + + POTLOK: cpu time 0.2955: real time 0.2956 + SETDIJ: cpu time 3.8046: real time 3.8065 + EDDAV: cpu time 26.0682: real time 26.0852 + DOS: cpu time 0.0015: real time 0.0014 + CHARGE: cpu time 0.0768: real time 0.0768 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.2474: real time 30.2664 + + eigenvalue-minimisations : 2168 + total energy-change (2. order) : 0.5406243E+02 (-0.5075079E+03) + number of electron 761.9999299 magnetization -0.0002301 + augmentation part -2.3110693 magnetization -0.8923942 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -49748.66011475 + -Hartree energ DENC = -15410.60788367 + -exchange EXHF = 2047.18096556 + -V(xc)+E(xc) XCENC = 1546.36518828 + PAW double counting = 98594.16658715 -98122.93324183 + entropy T*S EENTRO = -0.01106101 + eigenvalues EBANDS = -4972.26489717 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -772.65149945 eV + + energy without entropy = -772.64043843 energy(sigma->0) = -772.64596894 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 2( 36) --------------------------------------- + + + POTLOK: cpu time 0.2806: real time 0.2958 + SETDIJ: cpu time 3.8357: real time 3.8375 + EDDAV: cpu time 26.1810: real time 26.2001 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0784: real time 0.0784 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.3778: real time 30.4140 + + eigenvalue-minimisations : 2200 + total energy-change (2. order) :-0.3137527E+02 (-0.4632225E+03) + number of electron 761.9999249 magnetization -0.0002480 + augmentation part 1.6989800 magnetization -0.1932427 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -49748.66011475 + -Hartree energ DENC = -15536.57744340 + -exchange EXHF = 2063.39125471 + -V(xc)+E(xc) XCENC = 1548.93746793 + PAW double counting = 109318.95529412 -108810.66921862 + entropy T*S EENTRO = -0.00533366 + eigenvalues EBANDS = -4933.51163095 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -804.02676662 eV + + energy without entropy = -804.02143296 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----------------------------------------------------------------------------- +| | +| W W AA RRRRR N N II N N GGGG !!! | +| W W A A R R NN N II NN N G G !!! | +| W W A A R R N N N II N N N G !!! | +| W WW W AAAAAA RRRRR N N N II N N N G GGG ! | +| WW WW A A R R N NN II N NN G G | +| W W A A R R N N II N N GGGG !!! | +| | +| The electronic self-consistency was not achieved in the given | +| number of steps (NELM). The forces and other quantities evaluated | +| might not be reliable so examine the results carefully. If you find | +| spurious results, we suggest increasing NELM, if you were close to | +| convergence or switching to a different ALGO or adjusting the | +| density mixing parameters otherwise. | +| | + ----------------------------------------------------------------------------- + + + optimized coefficients for linear combined projectors, energy window -53.77 27.37 + species Ce NT= 1 L= 0 0.890 -0.074 + species Ce NT= 1 L= 1 0.968 0.028 + species Ce NT= 1 L= 2 0.725 -0.770 + species Ce NT= 1 L= 3 0.946 0.954 + species O NT= 2 L= 0 0.901 -0.968 + species O NT= 2 L= 1 0.851 -0.935 + + + + total charge + +# of ion s p d f tot +-------------------------------------------------- + 1 2.049 5.831 0.969 0.886 9.734 + 2 2.079 5.795 1.500 1.171 10.544 + 3 8.833 5.498 2.199 3.717 20.246 + 4 2.067 5.842 1.159 1.013 10.081 + 5 2.066 5.827 1.202 0.984 10.080 + 6 2.094 5.838 1.301 1.043 10.276 + 7 2.092 5.809 0.823 0.681 9.405 + 8 2.050 5.843 1.104 0.995 9.991 + 9 10.054 4.427 3.778 3.813 22.072 + 10 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6.94600 0.924055 0.932148 -1.348257 + 4.00746 9.57493 6.93363 0.565853 -1.555374 -2.619010 + 1.09423 4.05827 9.34725 1.287211 -0.481406 0.916433 + 4.16430 6.80475 9.75283 0.283420 -0.672671 -1.898912 + 6.66330 9.81376 9.32528 2.038550 -2.136115 1.018065 + 1.66352 9.65924 9.36350 -4.774079 -5.612003 3.275342 + ----------------------------------------------------------------------------------- + total drift: -38.456562 -13.412074 -2.952056 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -770.95669044 eV + + energy without entropy= -770.95575994 energy(sigma->0) = -770.95622519 + + d Force = 0.3708095E+02[-0.110E+04, 0.118E+04] d Energy =-0.2547027E+03 0.292E+03 + d Force = 0.2224350E+04[-0.513E+04, 0.958E+04] d Ewald =-0.4151940E+04 0.638E+04 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 4.0621: real time 4.0639 + + +-------------------------------------------------------------------------------------------------------- + + + Steepest descent step on ions: + trial-energy change: 254.702739 1 .order -37.080947-1175.908006 1101.746113 + (g-gl).g = 0.118E+04 g.g = 0.118E+04 gl.gl = 0.000E+00 + g(Force) = 0.118E+04 g(Stress)= 0.000E+00 ortho = 0.000E+00 + gamma = 0.00000 + trial = 1.00000 + opt step = 0.34305 (harmonic = 0.51628) maximal distance =1.25729423 + next E = -1215.578887 (d E =-189.91946) + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0271: real time 0.0621 + FEWALD: cpu time 0.0044: real time 0.0044 + + real space projection operators: + total allocation : 64546.06 KBytes + max/ min on nodes : 4787.94 3652.00 + + ORTHCH: cpu time 0.2131: real time 0.2132 + LOOP+: cpu time 1285.9902: real time 1287.3330 + + +--------------------------------------- Ionic step 3 ------------------------------------------- + + + + +--------------------------------------- Iteration 3( 1) --------------------------------------- + + + POTLOK: cpu time 0.2677: real time 0.2682 + SETDIJ: cpu time 3.8011: real time 3.8025 + EDDAV: cpu time 27.5096: real time 27.5297 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0782: real time 0.0782 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.6589: real time 31.6810 + + eigenvalue-minimisations : 3040 + total energy-change (2. order) : 0.3820595E+03 (-0.2382604E+04) + number of electron 762.0000088 magnetization 0.0012766 + augmentation part 23.2742406 magnetization -2.0638787 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53999.55318615 + -Hartree energ DENC = -11909.01737558 + -exchange EXHF = 2037.63829679 + -V(xc)+E(xc) XCENC = 1558.33263773 + PAW double counting = 117252.38510049 -116766.96085174 + entropy T*S EENTRO = -0.07609368 + eigenvalues EBANDS = -3855.64577016 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -388.78428430 eV + + energy without entropy = -388.70819062 energy(sigma->0) = -388.74623746 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 2) --------------------------------------- + + + POTLOK: cpu time 0.2792: real time 0.2965 + SETDIJ: cpu time 3.8223: real time 3.8239 + EDDAV: cpu time 28.0640: real time 28.0843 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0768: real time 0.0768 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.2448: real time 32.2841 + + eigenvalue-minimisations : 3256 + total energy-change (2. order) :-0.6935099E+03 (-0.1507555E+04) + number of electron 762.0000053 magnetization -0.0007660 + augmentation part 27.9781531 magnetization -2.3088481 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53999.55318615 + -Hartree energ DENC = -11644.43036551 + -exchange EXHF = 1924.43645976 + -V(xc)+E(xc) XCENC = 1518.76974407 + PAW double counting = 92452.24094913 -92021.60836054 + entropy T*S EENTRO = -0.04041340 + eigenvalues EBANDS = -4606.22200390 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1082.29421855 eV + + energy without entropy = -1082.25380515 energy(sigma->0) = -1082.27401185 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 3) --------------------------------------- + + + POTLOK: cpu time 0.2784: real time 0.2956 + SETDIJ: cpu time 3.8323: real time 3.8337 + EDDAV: cpu time 26.8048: real time 26.8235 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0795: real time 0.0795 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.9974: real time 31.0348 + + eigenvalue-minimisations : 2680 + total energy-change (2. order) : 0.1805301E+03 (-0.1438097E+04) + number of electron 762.0000031 magnetization 0.0004596 + augmentation part 18.8073354 magnetization -1.8488421 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53999.55318615 + -Hartree energ DENC = -11893.34863611 + -exchange EXHF = 1989.41692364 + -V(xc)+E(xc) XCENC = 1518.38213829 + PAW double counting = 87520.07152740 -87232.85112683 + entropy T*S EENTRO = -0.10051761 + eigenvalues EBANDS = -4097.89420999 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -901.76412936 eV + + energy without entropy = -901.66361175 energy(sigma->0) = -901.71387055 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 4) --------------------------------------- + + + POTLOK: cpu time 0.2879: real time 0.3029 + SETDIJ: cpu time 3.8255: real time 3.8268 + EDDAV: cpu time 27.8203: real time 27.8395 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0785: real time 0.0785 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.0147: real time 32.0501 + + eigenvalue-minimisations : 3088 + total energy-change (2. order) :-0.2226141E+02 (-0.4574349E+03) + number of electron 762.0000016 magnetization -0.0002758 + augmentation part 7.4248867 magnetization -3.0151432 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53999.55318615 + -Hartree energ DENC = -11896.78241945 + -exchange EXHF = 1975.89204683 + -V(xc)+E(xc) XCENC = 1521.26749122 + PAW double counting = 78351.63086686 -77989.83799412 + entropy T*S EENTRO = -0.01093559 + eigenvalues EBANDS = -4180.74436995 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -924.02554236 eV + + energy without entropy = -924.01460677 energy(sigma->0) = -924.02007456 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 5) --------------------------------------- + + + POTLOK: cpu time 0.2807: real time 0.2965 + SETDIJ: cpu time 3.8082: real time 3.8098 + EDDAV: cpu time 27.2514: real time 27.2686 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.4208: real time 31.4554 + + eigenvalue-minimisations : 3008 + total energy-change (2. order) :-0.6761871E+02 (-0.7094960E+03) + number of electron 762.0000006 magnetization 0.0001653 + augmentation part 5.8721938 magnetization -1.7231313 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53999.55318615 + -Hartree energ DENC = -11946.93053043 + -exchange EXHF = 2039.03754917 + -V(xc)+E(xc) XCENC = 1533.01701728 + PAW double counting = 74577.10345449 -74190.84324391 + entropy T*S EENTRO = -0.05095684 + eigenvalues EBANDS = -4297.53731103 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -991.64424942 eV + + energy without entropy = -991.59329258 energy(sigma->0) = -991.61877100 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 6) --------------------------------------- + + + POTLOK: cpu time 0.3015: real time 0.3017 + SETDIJ: cpu time 3.8538: real time 3.8555 + EDDAV: cpu time 27.4634: real time 27.4814 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0787: real time 0.0797 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.6998: real time 31.7207 + + eigenvalue-minimisations : 3088 + total energy-change (2. order) :-0.8347041E+02 (-0.5610889E+03) + number of electron 762.0000002 magnetization -0.0000993 + augmentation part 4.8892800 magnetization -1.2918297 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53999.55318615 + -Hartree energ DENC = -11907.15784446 + -exchange EXHF = 2034.22771216 + -V(xc)+E(xc) XCENC = 1535.66610732 + PAW double counting = 71214.11934037 -70786.17064103 + entropy T*S EENTRO = -0.02134267 + eigenvalues EBANDS = -4460.33776415 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1075.11466061 eV + + energy without entropy = -1075.09331794 energy(sigma->0) = -1075.10398927 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 7) --------------------------------------- + + + POTLOK: cpu time 0.2852: real time 0.3028 + SETDIJ: cpu time 3.8313: real time 3.8331 + EDDAV: cpu time 26.6260: real time 26.6451 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0786: real time 0.0786 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.8235: real time 30.8620 + + eigenvalue-minimisations : 2440 + total energy-change (2. order) :-0.4755944E+02 (-0.8453656E+03) + number of electron 761.9999999 magnetization 0.0000595 + augmentation part 4.1367888 magnetization -0.9849423 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53999.55318615 + -Hartree energ DENC = -11897.52366116 + -exchange EXHF = 2040.34721187 + -V(xc)+E(xc) XCENC = 1535.00450929 + PAW double counting = 70631.28812406 -70227.33095835 + entropy T*S EENTRO = -0.05178772 + eigenvalues EBANDS = -4498.96731421 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1122.67410436 eV + + energy without entropy = -1122.62231664 energy(sigma->0) = -1122.64821050 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 8) --------------------------------------- + + + POTLOK: cpu time 0.2796: real time 0.2959 + SETDIJ: cpu time 3.7920: real time 3.7936 + EDDAV: cpu time 27.9153: real time 27.9334 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0885: real time 0.0889 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.0778: real time 32.1143 + + eigenvalue-minimisations : 3144 + total energy-change (2. order) : 0.1287223E+03 (-0.1836380E+03) + number of electron 761.9999997 magnetization -0.0000359 + augmentation part -7.4395299 magnetization -1.0677356 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53999.55318615 + -Hartree energ DENC = -11763.33259875 + -exchange EXHF = 2018.59095810 + -V(xc)+E(xc) XCENC = 1529.59949269 + PAW double counting = 68723.48053301 -68269.38107799 + entropy T*S EENTRO = -0.02044493 + eigenvalues EBANDS = -4527.44847913 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -993.95184515 eV + + energy without entropy = -993.93140022 energy(sigma->0) = -993.94162269 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 9) --------------------------------------- + + + POTLOK: cpu time 0.3055: real time 0.3201 + SETDIJ: cpu time 3.8188: real time 3.8205 + EDDAV: cpu time 27.2916: real time 27.3111 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0773: real time 0.0773 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.4954: real time 31.5313 + + eigenvalue-minimisations : 2920 + total energy-change (2. order) : 0.2455327E+02 (-0.7976384E+02) + number of electron 761.9999995 magnetization 0.0000213 + augmentation part -8.1466095 magnetization -1.3845602 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53999.55318615 + -Hartree energ DENC = -11729.22605531 + -exchange EXHF = 2068.27567030 + -V(xc)+E(xc) XCENC = 1535.38193096 + PAW double counting = 67689.69671888 -67184.43339675 + entropy T*S EENTRO = -0.01198950 + eigenvalues EBANDS = -4643.64122977 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -969.39857933 eV + + energy without entropy = -969.38658983 energy(sigma->0) = -969.39258458 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 10) --------------------------------------- + + + POTLOK: cpu time 0.2868: real time 0.3019 + SETDIJ: cpu time 3.8211: real time 3.8229 + EDDAV: cpu time 26.8678: real time 26.8868 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0764: real time 0.0764 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.0547: real time 31.0906 + + eigenvalue-minimisations : 2672 + total energy-change (2. order) :-0.8368686E+01 (-0.8876775E+02) + number of electron 761.9999997 magnetization -0.0000128 + augmentation part -1.7064204 magnetization -0.1657112 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53999.55318615 + -Hartree energ DENC = -11748.33609635 + -exchange EXHF = 2076.11699277 + -V(xc)+E(xc) XCENC = 1539.97885947 + PAW double counting = 66819.16279850 -66290.27033022 + entropy T*S EENTRO = -0.03481369 + eigenvalues EBANDS = -4668.94444751 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -977.76726519 eV + + energy without entropy = -977.73245150 energy(sigma->0) = -977.74985835 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 11) --------------------------------------- + + + POTLOK: cpu time 0.3022: real time 0.3024 + SETDIJ: cpu time 3.7401: real time 3.7421 + EDDAV: cpu time 26.7244: real time 26.7437 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0781: real time 0.0781 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.8473: real time 30.8688 + + eigenvalue-minimisations : 2536 + total energy-change (2. order) :-0.1595969E+03 (-0.6876433E+03) + number of electron 761.9999997 magnetization 0.0000074 + augmentation part 3.1614159 magnetization -1.5513588 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53999.55318615 + -Hartree energ DENC = -11827.11007715 + -exchange EXHF = 2049.18697229 + -V(xc)+E(xc) XCENC = 1536.23947978 + PAW double counting = 66828.14228531 -66343.52865176 + entropy T*S EENTRO = -0.04091306 + eigenvalues EBANDS = -4674.81306739 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1137.36420013 eV + + energy without entropy = -1137.32328707 energy(sigma->0) = -1137.34374360 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 12) --------------------------------------- + + + POTLOK: cpu time 0.2865: real time 0.3027 + SETDIJ: cpu time 3.8065: real time 3.8085 + EDDAV: cpu time 27.1437: real time 27.1635 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0784: real time 0.0784 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.3174: real time 31.3555 + + eigenvalue-minimisations : 2528 + total energy-change (2. order) : 0.1125165E+03 (-0.2545066E+03) + number of electron 761.9999995 magnetization -0.0000045 + augmentation part -6.1398976 magnetization -1.1400739 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53999.55318615 + -Hartree energ DENC = -11770.47486098 + -exchange EXHF = 2026.24924941 + -V(xc)+E(xc) XCENC = 1530.94476736 + PAW double counting = 66075.90346817 -65584.91962831 + entropy T*S EENTRO = -0.06963408 + eigenvalues EBANDS = -4597.04084403 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1024.84771060 eV + + energy without entropy = -1024.77807653 energy(sigma->0) = -1024.81289356 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 13) --------------------------------------- + + + POTLOK: cpu time 0.2951: real time 0.2958 + SETDIJ: cpu time 3.7600: real time 3.7614 + EDDAV: cpu time 27.6822: real time 27.7038 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.8173: real time 31.8411 + + eigenvalue-minimisations : 2968 + total energy-change (2. order) : 0.4350476E+02 (-0.1177389E+03) + number of electron 761.9999994 magnetization 0.0000027 + augmentation part -10.2426795 magnetization -0.8707512 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53999.55318615 + -Hartree energ DENC = -11749.32548880 + -exchange EXHF = 2062.51735810 + -V(xc)+E(xc) XCENC = 1533.82809476 + PAW double counting = 65887.78994039 -65364.29035989 + entropy T*S EENTRO = -0.05117700 + eigenvalues EBANDS = -4646.37109198 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -981.34295257 eV + + energy without entropy = -981.29177557 energy(sigma->0) = -981.31736407 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 14) --------------------------------------- + + + POTLOK: cpu time 0.2858: real time 0.3029 + SETDIJ: cpu time 3.7026: real time 3.7039 + EDDAV: cpu time 28.1367: real time 28.1564 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0765: real time 0.0765 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.2039: real time 32.2422 + + eigenvalue-minimisations : 3272 + total energy-change (2. order) :-0.1076587E+02 (-0.6142680E+02) + number of electron 761.9999997 magnetization -0.0000017 + augmentation part -3.6288309 magnetization -0.9151876 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53999.55318615 + -Hartree energ DENC = -11774.37595739 + -exchange EXHF = 2083.08276193 + -V(xc)+E(xc) XCENC = 1539.70769435 + PAW double counting = 65555.93115449 -65005.80897284 + entropy T*S EENTRO = -0.00000501 + eigenvalues EBANDS = -4685.20526861 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -992.10882123 eV + + energy without entropy = -992.10881622 energy(sigma->0) = -992.10881872 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 15) --------------------------------------- + + + POTLOK: cpu time 0.2885: real time 0.2968 + SETDIJ: cpu time 3.8018: real time 3.8035 + EDDAV: cpu time 26.6737: real time 26.6917 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0786: real time 0.0786 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.8452: real time 30.8732 + + eigenvalue-minimisations : 2480 + total energy-change (2. order) :-0.1243389E+03 (-0.5950495E+03) + number of electron 761.9999996 magnetization 0.0000011 + augmentation part 3.5075573 magnetization -1.1404542 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53999.55318615 + -Hartree energ DENC = -11850.92178471 + -exchange EXHF = 2056.80432781 + -V(xc)+E(xc) XCENC = 1537.45908362 + PAW double counting = 65969.34749785 -65463.61289612 + entropy T*S EENTRO = -0.05389809 + eigenvalues EBANDS = -4660.02983261 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1116.44773040 eV + + energy without entropy = -1116.39383232 energy(sigma->0) = -1116.42078136 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 16) --------------------------------------- + + + POTLOK: cpu time 0.2871: real time 0.3032 + SETDIJ: cpu time 3.8449: real time 3.8462 + EDDAV: cpu time 27.1546: real time 27.1744 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0765: real time 0.0765 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.3650: real time 31.4023 + + eigenvalue-minimisations : 2560 + total energy-change (2. order) : 0.6259676E+02 (-0.3789409E+03) + number of electron 761.9999995 magnetization -0.0000006 + augmentation part -2.9021710 magnetization -0.6711288 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53999.55318615 + -Hartree energ DENC = -11802.51159284 + -exchange EXHF = 2023.54055742 + -V(xc)+E(xc) XCENC = 1531.17163286 + PAW double counting = 65610.90979125 -65118.92621532 + entropy T*S EENTRO = -0.00000397 + eigenvalues EBANDS = -4592.59491295 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1053.85097170 eV + + energy without entropy = -1053.85096774 energy(sigma->0) = -1053.85096972 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 17) --------------------------------------- + + + POTLOK: cpu time 0.2854: real time 0.3013 + SETDIJ: cpu time 3.7894: real time 3.7911 + EDDAV: cpu time 26.7779: real time 26.7974 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0784: real time 0.0785 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.9338: real time 30.9708 + + eigenvalue-minimisations : 2648 + total energy-change (2. order) : 0.7583909E+02 (-0.1396780E+03) + number of electron 761.9999994 magnetization 0.0000003 + augmentation part -11.1161359 magnetization -0.5445504 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53999.55318615 + -Hartree energ DENC = -11780.30491390 + -exchange EXHF = 2050.85994344 + -V(xc)+E(xc) XCENC = 1531.63192895 + PAW double counting = 65666.93136209 -65151.28266153 + entropy T*S EENTRO = -0.06863338 + eigenvalues EBANDS = -4590.33867582 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -978.01187830 eV + + energy without entropy = -977.94324493 energy(sigma->0) = -977.97756161 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 18) --------------------------------------- + + + POTLOK: cpu time 0.2964: real time 0.2964 + SETDIJ: cpu time 3.7029: real time 3.7048 + EDDAV: cpu time 27.9782: real time 27.9973 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0768: real time 0.0768 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 32.0564: real time 32.0775 + + eigenvalue-minimisations : 3168 + total energy-change (2. order) :-0.1065830E+02 (-0.5682069E+02) + number of electron 761.9999996 magnetization -0.0000001 + augmentation part -4.9154519 magnetization -0.7083276 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53999.55318615 + -Hartree energ DENC = -11775.26686589 + -exchange EXHF = 2078.76622013 + -V(xc)+E(xc) XCENC = 1537.39038754 + PAW double counting = 65522.70151949 -64973.49936383 + entropy T*S EENTRO = -0.00036614 + eigenvalues EBANDS = -4673.32148036 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -988.67017722 eV + + energy without entropy = -988.66981108 energy(sigma->0) = -988.66999415 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 19) --------------------------------------- + + + POTLOK: cpu time 0.2801: real time 0.2958 + SETDIJ: cpu time 3.8283: real time 3.8301 + EDDAV: cpu time 26.7487: real time 26.7667 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0784: real time 0.0784 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.9379: real time 30.9733 + + eigenvalue-minimisations : 2560 + total energy-change (2. order) :-0.9214524E+02 (-0.5104879E+03) + number of electron 761.9999995 magnetization 0.0000003 + augmentation part 1.1454176 magnetization -1.5497690 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53999.55318615 + -Hartree energ DENC = -11861.54997113 + -exchange EXHF = 2064.94870444 + -V(xc)+E(xc) XCENC = 1537.72517181 + PAW double counting = 65852.81890626 -65338.41959614 + entropy T*S EENTRO = -0.04405106 + eigenvalues EBANDS = -4630.85435543 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1080.81541941 eV + + energy without entropy = -1080.77136836 energy(sigma->0) = -1080.79339388 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 20) --------------------------------------- + + + POTLOK: cpu time 0.2847: real time 0.3014 + SETDIJ: cpu time 3.8360: real time 3.8376 + EDDAV: cpu time 27.1230: real time 27.1415 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.3240: real time 31.3608 + + eigenvalue-minimisations : 2512 + total energy-change (2. order) : 0.5888229E+02 (-0.2920363E+03) + number of electron 761.9999994 magnetization -0.0000000 + augmentation part -5.2190997 magnetization 0.6384628 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53999.55318615 + -Hartree energ DENC = -11806.66452056 + -exchange EXHF = 2030.40326509 + -V(xc)+E(xc) XCENC = 1533.47413471 + PAW double counting = 65454.21511466 -64946.35771673 + entropy T*S EENTRO = -0.01924232 + eigenvalues EBANDS = -4581.54393602 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.93312932 eV + + energy without entropy = -1021.91388700 energy(sigma->0) = -1021.92350816 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 21) --------------------------------------- + + + POTLOK: cpu time 0.2869: real time 0.3017 + SETDIJ: cpu time 3.7899: real time 3.7916 + EDDAV: cpu time 27.0209: real time 27.0387 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0786: real time 0.0786 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.1788: real time 31.2130 + + eigenvalue-minimisations : 2640 + total energy-change (2. order) : 0.5629900E+02 (-0.9021701E+02) + number of electron 761.9999993 magnetization 0.0000000 + augmentation part -11.7173230 magnetization -0.0530453 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53999.55318615 + -Hartree energ DENC = -11778.14704865 + -exchange EXHF = 2053.75753770 + -V(xc)+E(xc) XCENC = 1536.08502840 + PAW double counting = 65510.89238209 -64982.25560305 + entropy T*S EENTRO = -0.03080235 + eigenvalues EBANDS = -4600.49539725 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -965.63413127 eV + + energy without entropy = -965.60332892 energy(sigma->0) = -965.61873009 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 22) --------------------------------------- + + + POTLOK: cpu time 0.2829: real time 0.2968 + SETDIJ: cpu time 3.7215: real time 3.7228 + EDDAV: cpu time 27.7085: real time 27.7285 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.7924: real time 31.8276 + + eigenvalue-minimisations : 3160 + total energy-change (2. order) :-0.1462940E+02 (-0.4159589E+02) + number of electron 761.9999995 magnetization 0.0000000 + augmentation part -5.0116028 magnetization -0.8188652 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53999.55318615 + -Hartree energ DENC = -11777.43919745 + -exchange EXHF = 2079.56462112 + -V(xc)+E(xc) XCENC = 1538.50315966 + PAW double counting = 65380.54157595 -64823.60138259 + entropy T*S EENTRO = -0.00058495 + eigenvalues EBANDS = -4672.39149922 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -980.26353563 eV + + energy without entropy = -980.26295069 energy(sigma->0) = -980.26324316 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 23) --------------------------------------- + + + POTLOK: cpu time 0.2957: real time 0.2958 + SETDIJ: cpu time 3.8037: real time 3.8058 + EDDAV: cpu time 26.8541: real time 26.8733 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.0334: real time 31.0548 + + eigenvalue-minimisations : 2656 + total energy-change (2. order) :-0.1406726E+03 (-0.6059634E+03) + number of electron 761.9999995 magnetization -0.0000001 + augmentation part 1.5748746 magnetization -1.2817411 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53999.55318615 + -Hartree energ DENC = -11863.59152586 + -exchange EXHF = 2062.26445270 + -V(xc)+E(xc) XCENC = 1537.55737274 + PAW double counting = 65857.65770355 -65343.85581623 + entropy T*S EENTRO = -0.05631546 + eigenvalues EBANDS = -4665.47180794 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1120.93616465 eV + + energy without entropy = -1120.87984919 energy(sigma->0) = -1120.90800692 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 24) --------------------------------------- + + + POTLOK: cpu time 0.2865: real time 0.3011 + SETDIJ: cpu time 3.8220: real time 3.8233 + EDDAV: cpu time 27.1715: real time 27.1916 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0767: real time 0.0767 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.3592: real time 31.3952 + + eigenvalue-minimisations : 2560 + total energy-change (2. order) : 0.3318658E+02 (-0.4938147E+03) + number of electron 761.9999994 magnetization -0.0000000 + augmentation part -2.7697204 magnetization 0.1040545 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53999.55318615 + -Hartree energ DENC = -11816.23434665 + -exchange EXHF = 2034.56730447 + -V(xc)+E(xc) XCENC = 1532.87999090 + PAW double counting = 65547.12400188 -65049.61188685 + entropy T*S EENTRO = -0.02668362 + eigenvalues EBANDS = -4631.00773550 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1087.74958352 eV + + energy without entropy = -1087.72289990 energy(sigma->0) = -1087.73624171 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 25) --------------------------------------- + + + POTLOK: cpu time 0.3030: real time 0.3032 + SETDIJ: cpu time 3.7920: real time 3.7939 + EDDAV: cpu time 26.7797: real time 26.7980 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0779: real time 0.0779 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.9550: real time 30.9754 + + eigenvalue-minimisations : 2584 + total energy-change (2. order) : 0.1036858E+03 (-0.1548293E+03) + number of electron 761.9999993 magnetization -0.0000000 + augmentation part -11.4297107 magnetization 0.1173366 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53999.55318615 + -Hartree energ DENC = -11789.50030082 + -exchange EXHF = 2048.12235786 + -V(xc)+E(xc) XCENC = 1531.90155426 + PAW double counting = 65660.52803889 -65140.74176984 + entropy T*S EENTRO = -0.06422653 + eigenvalues EBANDS = -4588.86922254 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -984.06379688 eV + + energy without entropy = -983.99957035 energy(sigma->0) = -984.03168361 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 26) --------------------------------------- + + + POTLOK: cpu time 0.2813: real time 0.2965 + SETDIJ: cpu time 3.7027: real time 3.7048 + EDDAV: cpu time 27.7616: real time 27.7809 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.8246: real time 31.8611 + + eigenvalue-minimisations : 3032 + total energy-change (2. order) :-0.3179998E+01 (-0.4536494E+02) + number of electron 761.9999994 magnetization 0.0000000 + augmentation part -5.1729347 magnetization -0.1221470 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53999.55318615 + -Hartree energ DENC = -11766.29216344 + -exchange EXHF = 2074.17548108 + -V(xc)+E(xc) XCENC = 1536.19476877 + PAW double counting = 65544.88380428 -64992.42199362 + entropy T*S EENTRO = -0.02177428 + eigenvalues EBANDS = -4678.32168953 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -987.24379489 eV + + energy without entropy = -987.22202061 energy(sigma->0) = -987.23290775 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 27) --------------------------------------- + + + POTLOK: cpu time 0.2812: real time 0.2967 + SETDIJ: cpu time 3.8273: real time 3.8290 + EDDAV: cpu time 26.7135: real time 26.7313 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0786: real time 0.0786 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.9031: real time 30.9382 + + eigenvalue-minimisations : 2520 + total energy-change (2. order) :-0.1142983E+03 (-0.5635042E+03) + number of electron 761.9999995 magnetization -0.0000001 + augmentation part -1.0331636 magnetization 0.5027732 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53999.55318615 + -Hartree energ DENC = -11869.42416820 + -exchange EXHF = 2066.22670811 + -V(xc)+E(xc) XCENC = 1537.15089931 + PAW double counting = 65953.11980323 -65437.18169503 + entropy T*S EENTRO = -0.05745913 + eigenvalues EBANDS = -4645.93596347 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1101.54210334 eV + + energy without entropy = -1101.48464421 energy(sigma->0) = -1101.51337377 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 28) --------------------------------------- + + + POTLOK: cpu time 0.2773: real time 0.2945 + SETDIJ: cpu time 3.8097: real time 3.8114 + EDDAV: cpu time 27.3324: real time 27.3513 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.4993: real time 31.5372 + + eigenvalue-minimisations : 2632 + total energy-change (2. order) : 0.7688504E+02 (-0.2561099E+03) + number of electron 761.9999993 magnetization 0.0000000 + augmentation part -5.4108245 magnetization 0.0764826 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53999.55318615 + -Hartree energ DENC = -11803.77951579 + -exchange EXHF = 2039.19163319 + -V(xc)+E(xc) XCENC = 1533.19962878 + PAW double counting = 65492.02169214 -64975.24990388 + entropy T*S EENTRO = -0.01049796 + eigenvalues EBANDS = -4604.58987101 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1024.65706270 eV + + energy without entropy = -1024.64656474 energy(sigma->0) = -1024.65181372 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 29) --------------------------------------- + + + POTLOK: cpu time 0.2947: real time 0.2948 + SETDIJ: cpu time 3.8179: real time 3.8197 + EDDAV: cpu time 26.6431: real time 26.6616 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0789: real time 0.0789 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.8370: real time 30.8574 + + eigenvalue-minimisations : 2472 + total energy-change (2. order) : 0.4768731E+02 (-0.1629838E+03) + number of electron 761.9999993 magnetization -0.0000001 + augmentation part -11.0599615 magnetization 0.7579977 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53999.55318615 + -Hartree energ DENC = -11795.58770975 + -exchange EXHF = 2056.44311184 + -V(xc)+E(xc) XCENC = 1533.68053103 + PAW double counting = 65641.29913067 -65112.07871519 + entropy T*S EENTRO = -0.07371455 + eigenvalues EBANDS = -4595.21215686 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -976.96975096 eV + + energy without entropy = -976.89603642 energy(sigma->0) = -976.93289369 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 30) --------------------------------------- + + + POTLOK: cpu time 0.2956: real time 0.2957 + SETDIJ: cpu time 3.7155: real time 3.7174 + EDDAV: cpu time 27.9688: real time 27.9885 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 32.0597: real time 32.0815 + + eigenvalue-minimisations : 3136 + total energy-change (2. order) :-0.1138428E+02 (-0.5821036E+02) + number of electron 761.9999993 magnetization 0.0000001 + augmentation part -5.6978642 magnetization 0.2018202 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53999.55318615 + -Hartree energ DENC = -11768.51739737 + -exchange EXHF = 2069.62596259 + -V(xc)+E(xc) XCENC = 1536.39260571 + PAW double counting = 65455.04684314 -64899.47945026 + entropy T*S EENTRO = -0.00590976 + eigenvalues EBANDS = -4675.97645420 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -988.35402831 eV + + energy without entropy = -988.34811854 energy(sigma->0) = -988.35107343 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 31) --------------------------------------- + + + POTLOK: cpu time 0.2853: real time 0.3018 + SETDIJ: cpu time 3.8268: real time 3.8285 + EDDAV: cpu time 26.6402: real time 26.6590 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0796: real time 0.0796 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.8343: real time 30.8714 + + eigenvalue-minimisations : 2544 + total energy-change (2. order) :-0.8250555E+02 (-0.4697679E+03) + number of electron 761.9999994 magnetization -0.0000002 + augmentation part -1.6035879 magnetization -0.0025748 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53999.55318615 + -Hartree energ DENC = -11837.28395178 + -exchange EXHF = 2061.02456498 + -V(xc)+E(xc) XCENC = 1535.84266265 + PAW double counting = 65869.81750452 -65346.37045546 + entropy T*S EENTRO = -0.05362754 + eigenvalues EBANDS = -4648.39604993 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1070.85958071 eV + + energy without entropy = -1070.80595317 energy(sigma->0) = -1070.83276694 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 32) --------------------------------------- + + + POTLOK: cpu time 0.2957: real time 0.2958 + SETDIJ: cpu time 3.8082: real time 3.8103 + EDDAV: cpu time 27.2965: real time 27.3162 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.4805: real time 31.5024 + + eigenvalue-minimisations : 2672 + total energy-change (2. order) : 0.4953006E+02 (-0.2254288E+03) + number of electron 761.9999995 magnetization -0.0000001 + augmentation part -5.7935147 magnetization -0.3025300 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53999.55318615 + -Hartree energ DENC = -11788.45142683 + -exchange EXHF = 2040.15627867 + -V(xc)+E(xc) XCENC = 1532.68307740 + PAW double counting = 65478.36813329 -64955.70041166 + entropy T*S EENTRO = -0.00555648 + eigenvalues EBANDS = -4622.93939113 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.32952489 eV + + energy without entropy = -1021.32396841 energy(sigma->0) = -1021.32674665 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 33) --------------------------------------- + + + POTLOK: cpu time 0.2811: real time 0.2952 + SETDIJ: cpu time 3.8158: real time 3.8173 + EDDAV: cpu time 26.5834: real time 26.6028 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0773: real time 0.0773 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.7601: real time 30.7951 + + eigenvalue-minimisations : 2448 + total energy-change (2. order) : 0.2360637E+02 (-0.2512980E+03) + number of electron 761.9999994 magnetization -0.0000001 + augmentation part -7.6813031 magnetization 0.3876370 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53999.55318615 + -Hartree energ DENC = -11804.02706982 + -exchange EXHF = 2060.25678897 + -V(xc)+E(xc) XCENC = 1534.13788040 + PAW double counting = 65839.99954710 -65313.79397626 + entropy T*S EENTRO = -0.08530168 + eigenvalues EBANDS = -4608.77079692 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -997.72315636 eV + + energy without entropy = -997.63785468 energy(sigma->0) = -997.68050552 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 34) --------------------------------------- + + + POTLOK: cpu time 0.2796: real time 0.2969 + SETDIJ: cpu time 3.7940: real time 3.7958 + EDDAV: cpu time 27.3020: real time 27.3209 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0763: real time 0.0769 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.4544: real time 31.4929 + + eigenvalue-minimisations : 3008 + total energy-change (2. order) :-0.2118806E+02 (-0.1842281E+03) + number of electron 761.9999997 magnetization -0.0000000 + augmentation part -2.5255766 magnetization -0.0452651 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53999.55318615 + -Hartree energ DENC = -11790.47405700 + -exchange EXHF = 2064.46178009 + -V(xc)+E(xc) XCENC = 1535.79425566 + PAW double counting = 65613.27715112 -65070.91719689 + entropy T*S EENTRO = -0.00113666 + eigenvalues EBANDS = -4665.61178059 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.91121244 eV + + energy without entropy = -1018.91007578 energy(sigma->0) = -1018.91064411 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 35) --------------------------------------- + + + POTLOK: cpu time 0.3025: real time 0.3028 + SETDIJ: cpu time 3.7626: real time 3.7645 + EDDAV: cpu time 26.7690: real time 26.7891 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0810: real time 0.0810 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.9174: real time 30.9398 + + eigenvalue-minimisations : 2584 + total energy-change (2. order) :-0.1256401E+03 (-0.7150815E+03) + number of electron 761.9999996 magnetization -0.0000002 + augmentation part -0.2199461 magnetization -0.5614498 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53999.55318615 + -Hartree energ DENC = -11871.79948129 + -exchange EXHF = 2056.67265008 + -V(xc)+E(xc) XCENC = 1535.56878509 + PAW double counting = 66164.13176514 -65662.58787762 + entropy T*S EENTRO = -0.02547138 + eigenvalues EBANDS = -4661.07147367 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1144.55133181 eV + + energy without entropy = -1144.52586043 energy(sigma->0) = -1144.53859612 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 36) --------------------------------------- + + + POTLOK: cpu time 0.2868: real time 0.3035 + SETDIJ: cpu time 3.8073: real time 3.8090 + EDDAV: cpu time 26.6977: real time 26.7156 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0769: real time 0.0769 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.8709: real time 30.9073 + + eigenvalue-minimisations : 2520 + total energy-change (2. order) : 0.1026741E+03 (-0.3250341E+03) + number of electron 761.9999995 magnetization -0.0000000 + augmentation part -5.0135625 magnetization 0.2780077 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53999.55318615 + -Hartree energ DENC = -11814.45530225 + -exchange EXHF = 2042.09557375 + -V(xc)+E(xc) XCENC = 1533.16783607 + PAW double counting = 65725.54041696 -65218.80402849 + entropy T*S EENTRO = -0.01301982 + eigenvalues EBANDS = -4603.96843485 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1041.87718679 eV + + energy without entropy = -1041.86416697 energy(sigma->0) = -1041.87067688 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 37) --------------------------------------- + + + POTLOK: cpu time 0.2966: real time 0.2973 + SETDIJ: cpu time 3.8233: real time 3.8252 + EDDAV: cpu time 26.6270: real time 26.6453 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0789: real time 0.0789 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.8282: real time 30.8489 + + eigenvalue-minimisations : 2464 + total energy-change (2. order) : 0.5546120E+02 (-0.2156845E+03) + number of electron 761.9999993 magnetization -0.0000002 + augmentation part -8.2273173 magnetization 0.4589663 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53999.55318615 + -Hartree energ DENC = -11811.03090513 + -exchange EXHF = 2060.92642842 + -V(xc)+E(xc) XCENC = 1534.20411555 + PAW double counting = 65922.92066655 -65400.84178919 + entropy T*S EENTRO = -0.03717112 + eigenvalues EBANDS = -4587.11710773 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -986.41599079 eV + + energy without entropy = -986.37881967 energy(sigma->0) = -986.39740523 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 38) --------------------------------------- + + + POTLOK: cpu time 0.2850: real time 0.3023 + SETDIJ: cpu time 3.7067: real time 3.7080 + EDDAV: cpu time 27.2260: real time 27.2451 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0781: real time 0.0785 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.2981: real time 31.3363 + + eigenvalue-minimisations : 2768 + total energy-change (2. order) : 0.4546682E+01 (-0.7249107E+02) + number of electron 761.9999996 magnetization -0.0000001 + augmentation part -6.7876944 magnetization 0.0600379 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53999.55318615 + -Hartree energ DENC = -11776.40972878 + -exchange EXHF = 2059.14994762 + -V(xc)+E(xc) XCENC = 1535.93557802 + PAW double counting = 65693.08399784 -65149.23803060 + entropy T*S EENTRO = -0.01843215 + eigenvalues EBANDS = -4638.93241212 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -981.86930832 eV + + energy without entropy = -981.85087616 energy(sigma->0) = -981.86009224 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 39) --------------------------------------- + + + POTLOK: cpu time 0.2803: real time 0.2939 + SETDIJ: cpu time 3.8105: real time 3.8124 + EDDAV: cpu time 26.8215: real time 26.8417 + DOS: cpu time 0.0018: real time 0.0024 + CHARGE: cpu time 0.1030: real time 0.1030 + MIXING: cpu time 0.0013: real time 0.0013 + -------------------------------------------- + LOOP: cpu time 31.0184: real time 31.0547 + + eigenvalue-minimisations : 2680 + total energy-change (2. order) :-0.6900488E+02 (-0.4015325E+03) + number of electron 761.9999995 magnetization 0.0000000 + augmentation part -1.9171750 magnetization -0.7553444 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53999.55318615 + -Hartree energ DENC = -11837.76549009 + -exchange EXHF = 2066.89960959 + -V(xc)+E(xc) XCENC = 1536.14290959 + PAW double counting = 66097.63694783 -65574.03296004 + entropy T*S EENTRO = -0.07021700 + eigenvalues EBANDS = -4634.24475891 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1050.87418719 eV + + energy without entropy = -1050.80397019 energy(sigma->0) = -1050.83907869 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 40) --------------------------------------- + + + POTLOK: cpu time 0.2893: real time 0.3018 + SETDIJ: cpu time 3.8137: real time 3.8157 + EDDAV: cpu time 26.9251: real time 26.9444 + DOS: cpu time 0.0015: real time 0.0015 + -------------------------------------------- + LOOP: cpu time 31.0296: real time 31.0634 + + eigenvalue-minimisations : 2544 + total energy-change (2. order) : 0.2562152E+02 (-0.2854866E+03) + number of electron 761.9999995 magnetization 0.0000000 + augmentation part -1.9171750 magnetization -0.7553444 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53999.55318615 + -Hartree energ DENC = -11801.28537856 + -exchange EXHF = 2043.51810189 + -V(xc)+E(xc) XCENC = 1534.80046023 + PAW double counting = 65708.79484235 -65189.72736611 + entropy T*S EENTRO = -0.00850892 + eigenvalues EBANDS = -4615.90458610 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1025.25266339 eV + + energy without entropy = -1025.24415447 energy(sigma->0) = -1025.24840893 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + + average (electrostatic) potential at core + the test 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the given | +| number of steps (NELM). The forces and other quantities evaluated | +| might not be reliable so examine the results carefully. If you find | +| spurious results, we suggest increasing NELM, if you were close to | +| convergence or switching to a different ALGO or adjusting the | +| density mixing parameters otherwise. | +| | + ----------------------------------------------------------------------------- + + + optimized coefficients for linear combined projectors, energy window -36.63 18.86 + species Ce NT= 1 L= 0 0.988 -0.079 + species Ce NT= 1 L= 1 0.969 0.014 + species Ce NT= 1 L= 2 0.725 -0.768 + species Ce NT= 1 L= 3 0.966 0.970 + species O NT= 2 L= 0 0.901 -0.968 + species O NT= 2 L= 1 0.851 -0.935 + + + + total charge + +# of ion s p d f tot +-------------------------------------------------- + 1 2.047 5.845 1.099 0.918 9.908 + 2 2.037 5.823 0.967 0.805 9.632 + 3 2.042 5.838 0.986 0.910 9.776 + 4 2.044 5.841 1.099 0.938 9.922 + 5 2.040 5.857 0.816 0.793 9.506 + 6 2.072 5.847 1.075 0.855 9.849 + 7 2.037 5.825 0.937 0.883 9.682 + 8 2.050 5.836 1.076 0.944 9.907 + 9 2.146 5.745 2.199 1.882 11.972 + 10 2.048 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0.817388 2.452154 0.815502 + 3.99438 9.35599 6.82018 0.983565 1.320369 -1.933674 + 1.10284 4.09837 9.27782 2.704695 -0.791557 2.402655 + 4.24232 6.73137 9.71916 -1.070603 -0.811234 -1.690784 + 6.59861 9.89935 9.37808 2.005807 -3.178095 -0.652083 + 1.52707 9.55409 9.45589 -0.152193 -0.565109 0.233934 + ----------------------------------------------------------------------------------- + total drift: -7.473069 8.834102 7.528731 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -1025.25266339 eV + + energy without entropy= -1025.24415447 energy(sigma->0) = -1025.24840893 + + d Force = 0.4425455E+03[ 0.161E+03, 0.724E+03] d Energy = 0.2542960E+03 0.188E+03 + d Force = 0.3590402E+04[ 0.381E+04, 0.337E+04] d Ewald = 0.4250893E+04-0.660E+03 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 4.1110: real time 4.1130 + + +-------------------------------------------------------------------------------------------------------- + + + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0272: real time 0.0825 + FEWALD: cpu time 0.0044: real time 0.0044 + + real space projection operators: + total allocation : 64538.38 KBytes + max/ min on nodes : 4801.88 3652.12 + + ORTHCH: cpu time 0.2133: real time 0.2133 + LOOP+: cpu time 1320.5062: real time 1321.8780 + + +--------------------------------------- Ionic step 4 ------------------------------------------- + + + + +--------------------------------------- Iteration 4( 1) --------------------------------------- + + + POTLOK: cpu time 0.2686: real time 0.2695 + SETDIJ: cpu time 3.8398: real time 3.8413 + EDDAV: cpu time 27.1331: real time 27.1528 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0785: real time 0.0790 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.3225: real time 31.3451 + + eigenvalue-minimisations : 2752 + total energy-change (2. order) : 0.8367408E+02 (-0.2655976E+03) + number of electron 761.9999980 magnetization -0.0000000 + augmentation part -7.7310009 magnetization 0.6565010 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54278.87454573 + -Hartree energ DENC = -11568.97598743 + -exchange EXHF = 2053.25554816 + -V(xc)+E(xc) XCENC = 1532.64433333 + PAW double counting = 65861.65440613 -65336.00286860 + entropy T*S EENTRO = -0.08750600 + eigenvalues EBANDS = -4524.92644053 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -967.20010267 eV + + energy without entropy = -967.11259668 energy(sigma->0) = -967.15634968 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 2) --------------------------------------- + + + POTLOK: cpu time 0.2854: real time 0.2960 + SETDIJ: cpu time 3.6932: real time 3.6952 + EDDAV: cpu time 27.8803: real time 27.9015 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0784: real time 0.0789 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.9395: real time 31.9739 + + eigenvalue-minimisations : 3144 + total energy-change (2. order) :-0.3483604E+02 (-0.1494614E+03) + number of electron 761.9999974 magnetization -0.0000000 + augmentation part -5.6037424 magnetization 0.0486025 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54278.87454573 + -Hartree energ DENC = -11550.89310972 + -exchange EXHF = 2056.60354478 + -V(xc)+E(xc) XCENC = 1533.04772582 + PAW double counting = 65389.65457981 -64847.31810424 + entropy T*S EENTRO = -0.01446746 + eigenvalues EBANDS = -4598.35472180 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1002.03614055 eV + + energy without entropy = -1002.02167309 energy(sigma->0) = -1002.02890682 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 3) --------------------------------------- + + + POTLOK: cpu time 0.2862: real time 0.3028 + SETDIJ: cpu time 3.8098: real time 3.8118 + EDDAV: cpu time 26.4471: real time 26.4665 + DOS: cpu time 0.0107: real time 0.0110 + CHARGE: cpu time 0.0872: real time 0.0879 + MIXING: cpu time 0.0022: real time 0.0022 + -------------------------------------------- + LOOP: cpu time 30.6445: real time 30.6837 + + eigenvalue-minimisations : 2360 + total energy-change (2. order) :-0.9218828E+02 (-0.5196585E+03) + number of electron 761.9999970 magnetization 0.0000000 + augmentation part -0.7174064 magnetization -0.0055650 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54278.87454573 + -Hartree energ DENC = -11597.79741068 + -exchange EXHF = 2061.51930616 + -V(xc)+E(xc) XCENC = 1533.95566446 + PAW double counting = 65619.47909737 -65105.37917746 + entropy T*S EENTRO = -0.06447512 + eigenvalues EBANDS = -4621.17583412 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1094.22441713 eV + + energy without entropy = -1094.15994201 energy(sigma->0) = -1094.19217957 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 4) --------------------------------------- + + + POTLOK: cpu time 0.2959: real time 0.3115 + SETDIJ: cpu time 3.8288: real time 3.8303 + EDDAV: cpu time 27.1240: real time 27.1427 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0769: real time 0.0773 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.3266: real time 31.3627 + + eigenvalue-minimisations : 2560 + total energy-change (2. order) : 0.6544515E+02 (-0.2330973E+03) + number of electron 761.9999967 magnetization -0.0000000 + augmentation part -7.2090747 magnetization -0.2368404 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54278.87454573 + -Hartree energ DENC = -11565.25796809 + -exchange EXHF = 2035.60430172 + -V(xc)+E(xc) XCENC = 1531.74271848 + PAW double counting = 65103.68884851 -64586.74586913 + entropy T*S EENTRO = -0.00498363 + eigenvalues EBANDS = -4563.04472764 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1028.77926751 eV + + energy without entropy = -1028.77428388 energy(sigma->0) = -1028.77677569 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 5) --------------------------------------- + + + POTLOK: cpu time 0.2877: real time 0.3029 + SETDIJ: cpu time 3.8388: real time 3.8408 + EDDAV: cpu time 26.7916: real time 26.8101 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0786: real time 0.0786 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.9990: real time 31.0347 + + eigenvalue-minimisations : 2600 + total energy-change (2. order) : 0.4137029E+02 (-0.1718393E+03) + number of electron 761.9999963 magnetization -0.0000001 + augmentation part -7.8344440 magnetization -0.2531344 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54278.87454573 + -Hartree energ DENC = -11557.62350426 + -exchange EXHF = 2063.34897217 + -V(xc)+E(xc) XCENC = 1533.11146246 + PAW double counting = 65174.59596059 -64642.31841942 + entropy T*S EENTRO = -0.03553728 + eigenvalues EBANDS = -4573.72632860 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -987.40898208 eV + + energy without entropy = -987.37344480 energy(sigma->0) = -987.39121344 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 6) --------------------------------------- + + + POTLOK: cpu time 0.2958: real time 0.2958 + SETDIJ: cpu time 3.7223: real time 3.7241 + EDDAV: cpu time 27.1613: real time 27.1786 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.2596: real time 31.2788 + + eigenvalue-minimisations : 2616 + total energy-change (2. order) :-0.1273417E+02 (-0.1255164E+03) + number of electron 761.9999963 magnetization 0.0000000 + augmentation part -6.9948462 magnetization 0.0992679 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54278.87454573 + -Hartree energ DENC = -11540.16408576 + -exchange EXHF = 2056.96910346 + -V(xc)+E(xc) XCENC = 1533.27168094 + PAW double counting = 64930.47532729 -64386.65934698 + entropy T*S EENTRO = -0.00544316 + eigenvalues EBANDS = -4609.26879955 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1000.14315148 eV + + energy without entropy = -1000.13770833 energy(sigma->0) = -1000.14042991 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 7) --------------------------------------- + + + POTLOK: cpu time 0.2864: real time 0.3021 + SETDIJ: cpu time 3.8127: real time 3.8144 + EDDAV: cpu time 26.6920: real time 26.7098 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.8712: real time 30.9063 + + eigenvalue-minimisations : 2584 + total energy-change (2. order) :-0.7749682E+02 (-0.4213435E+03) + number of electron 761.9999964 magnetization 0.0000001 + augmentation part -0.4995622 magnetization 1.4144352 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54278.87454573 + -Hartree energ DENC = -11584.94520248 + -exchange EXHF = 2067.25721212 + -V(xc)+E(xc) XCENC = 1534.31948293 + PAW double counting = 65103.54288004 -64578.81610479 + entropy T*S EENTRO = -0.04159004 + eigenvalues EBANDS = -4634.19506353 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1077.63997348 eV + + energy without entropy = -1077.59838345 energy(sigma->0) = -1077.61917846 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 8) --------------------------------------- + + + POTLOK: cpu time 0.2891: real time 0.3019 + SETDIJ: cpu time 3.8056: real time 3.8073 + EDDAV: cpu time 26.6956: real time 26.7144 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0784: real time 0.0784 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.8712: real time 30.9044 + + eigenvalue-minimisations : 2432 + total energy-change (2. order) : 0.3239883E+02 (-0.3449137E+03) + number of electron 761.9999963 magnetization 0.0000000 + augmentation part -6.2563501 magnetization 0.2569213 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54278.87454573 + -Hartree energ DENC = -11581.63355382 + -exchange EXHF = 2040.02521801 + -V(xc)+E(xc) XCENC = 1532.21504260 + PAW double counting = 64932.15300552 -64419.32413829 + entropy T*S EENTRO = -0.07054768 + eigenvalues EBANDS = -4563.84458494 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1045.24114632 eV + + energy without entropy = -1045.17059865 energy(sigma->0) = -1045.20587249 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 9) --------------------------------------- + + + POTLOK: cpu time 0.2860: real time 0.3030 + SETDIJ: cpu time 3.7826: real time 3.7846 + EDDAV: cpu time 27.3319: real time 27.3504 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0784: real time 0.0784 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.4814: real time 31.5190 + + eigenvalue-minimisations : 2712 + total energy-change (2. order) : 0.7464134E+02 (-0.6099591E+02) + number of electron 761.9999961 magnetization 0.0000000 + augmentation part -11.5394125 magnetization 0.3094984 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54278.87454573 + -Hartree energ DENC = -11543.10063354 + -exchange EXHF = 2053.80059045 + -V(xc)+E(xc) XCENC = 1532.06033293 + PAW double counting = 64764.61955382 -64224.49620016 + entropy T*S EENTRO = -0.03959737 + eigenvalues EBANDS = -4568.68226189 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -970.59980350 eV + + energy without entropy = -970.56020612 energy(sigma->0) = -970.58000481 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 10) --------------------------------------- + + + POTLOK: cpu time 0.2865: real time 0.3028 + SETDIJ: cpu time 3.6906: real time 3.6920 + EDDAV: cpu time 26.8111: real time 26.8302 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0781: real time 0.0781 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.8688: real time 30.9056 + + eigenvalue-minimisations : 2680 + total energy-change (2. order) :-0.1440305E+01 (-0.5444271E+02) + number of electron 761.9999962 magnetization -0.0000001 + augmentation part -8.6720972 magnetization 0.6542727 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54278.87454573 + -Hartree energ DENC = -11533.44317009 + -exchange EXHF = 2072.87690351 + -V(xc)+E(xc) XCENC = 1535.20552088 + PAW double counting = 64690.48854321 -64131.11372209 + entropy T*S EENTRO = -0.08449440 + eigenvalues EBANDS = -4621.20810199 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -972.04010870 eV + + energy without entropy = -971.95561430 energy(sigma->0) = -971.99786150 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 11) --------------------------------------- + + + POTLOK: cpu time 0.3027: real time 0.3028 + SETDIJ: cpu time 3.7866: real time 3.7885 + EDDAV: cpu time 27.6905: real time 27.7103 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.8593: real time 31.8811 + + eigenvalue-minimisations : 2984 + total energy-change (2. order) :-0.1911012E+02 (-0.1177744E+03) + number of electron 761.9999963 magnetization 0.0000001 + augmentation part -8.2551408 magnetization 0.7934880 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54278.87454573 + -Hartree energ DENC = -11545.13285006 + -exchange EXHF = 2060.80284484 + -V(xc)+E(xc) XCENC = 1534.46440739 + PAW double counting = 64571.29061287 -64017.12667551 + entropy T*S EENTRO = -0.02693695 + eigenvalues EBANDS = -4610.66004771 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -991.15023287 eV + + energy without entropy = -991.12329592 energy(sigma->0) = -991.13676439 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 12) --------------------------------------- + + + POTLOK: cpu time 0.2888: real time 0.3028 + SETDIJ: cpu time 3.7931: real time 3.7949 + EDDAV: cpu time 26.5623: real time 26.5809 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0779: real time 0.0779 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.7246: real time 30.7590 + + eigenvalue-minimisations : 2480 + total energy-change (2. order) :-0.1477003E+02 (-0.1838514E+03) + number of electron 761.9999962 magnetization -0.0000001 + augmentation part -8.0309671 magnetization 0.2768156 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54278.87454573 + -Hartree energ DENC = -11505.00231452 + -exchange EXHF = 2051.25197343 + -V(xc)+E(xc) XCENC = 1532.09244352 + PAW double counting = 64534.83488945 -63987.73702059 + entropy T*S EENTRO = -0.08430475 + eigenvalues EBANDS = -4646.51434461 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1005.92026582 eV + + energy without entropy = -1005.83596106 energy(sigma->0) = -1005.87811344 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 13) --------------------------------------- + + + POTLOK: cpu time 0.2965: real time 0.2967 + SETDIJ: cpu time 3.7143: real time 3.7161 + EDDAV: cpu time 27.3654: real time 27.3837 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.4561: real time 31.4764 + + eigenvalue-minimisations : 2800 + total energy-change (2. order) : 0.1875977E+02 (-0.7484865E+02) + number of electron 761.9999961 magnetization 0.0000000 + augmentation part -11.8320104 magnetization 0.4017007 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54278.87454573 + -Hartree energ DENC = -11497.34185944 + -exchange EXHF = 2052.99214599 + -V(xc)+E(xc) XCENC = 1531.78416171 + PAW double counting = 64382.21211411 -63826.15259539 + entropy T*S EENTRO = -0.01155676 + eigenvalues EBANDS = -4645.88132291 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -987.16050043 eV + + energy without entropy = -987.14894367 energy(sigma->0) = -987.15472205 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 14) --------------------------------------- + + + POTLOK: cpu time 0.2846: real time 0.3018 + SETDIJ: cpu time 3.6951: real time 3.6965 + EDDAV: cpu time 27.0028: real time 27.0228 + DOS: cpu time 0.0021: real time 0.0086 + CHARGE: cpu time 0.0931: real time 0.0931 + MIXING: cpu time 0.0012: real time 0.0012 + -------------------------------------------- + LOOP: cpu time 31.0788: real time 31.1239 + + eigenvalue-minimisations : 2832 + total energy-change (2. order) : 0.9521049E+01 (-0.3844082E+02) + number of electron 761.9999961 magnetization -0.0000000 + augmentation part -8.2477575 magnetization 0.9537682 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54278.87454573 + -Hartree energ DENC = -11518.40137388 + -exchange EXHF = 2076.02011732 + -V(xc)+E(xc) XCENC = 1535.57907307 + PAW double counting = 64281.31170342 -63711.06717718 + entropy T*S EENTRO = -0.05170521 + eigenvalues EBANDS = -4656.26850166 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -977.63945187 eV + + energy without entropy = -977.58774665 energy(sigma->0) = -977.61359926 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 15) --------------------------------------- + + + POTLOK: cpu time 0.2781: real time 0.2949 + SETDIJ: cpu time 3.7925: real time 3.7937 + EDDAV: cpu time 26.7129: real time 26.7315 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.8639: real time 30.9006 + + eigenvalue-minimisations : 2520 + total energy-change (2. order) :-0.3469320E+02 (-0.2413278E+03) + number of electron 761.9999961 magnetization 0.0000001 + augmentation part -6.5593450 magnetization 1.3214107 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54278.87454573 + -Hartree energ DENC = -11553.86824577 + -exchange EXHF = 2063.21352623 + -V(xc)+E(xc) XCENC = 1535.75639062 + PAW double counting = 64380.34471745 -63827.21943534 + entropy T*S EENTRO = -0.03582904 + eigenvalues EBANDS = -4625.76218985 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1012.33265343 eV + + energy without entropy = -1012.29682439 energy(sigma->0) = -1012.31473891 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 16) --------------------------------------- + + + POTLOK: cpu time 0.2890: real time 0.3036 + SETDIJ: cpu time 3.7805: real time 3.7818 + EDDAV: cpu time 26.3934: real time 26.4134 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0798: real time 0.0798 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.5450: real time 30.5810 + + eigenvalue-minimisations : 2392 + total energy-change (2. order) : 0.6676944E+00 (-0.2107859E+03) + number of electron 761.9999961 magnetization -0.0000000 + augmentation part -10.7892728 magnetization 0.5388875 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54278.87454573 + -Hartree energ DENC = -11527.06018234 + -exchange EXHF = 2049.15032809 + -V(xc)+E(xc) XCENC = 1533.83901619 + PAW double counting = 64293.14968656 -63747.58244215 + entropy T*S EENTRO = -0.04494791 + eigenvalues EBANDS = -4628.35482969 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1011.66495899 eV + + energy without entropy = -1011.62001108 energy(sigma->0) = -1011.64248503 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 17) --------------------------------------- + + + POTLOK: cpu time 0.2785: real time 0.2944 + SETDIJ: cpu time 3.6954: real time 3.6974 + EDDAV: cpu time 27.9123: real time 27.9323 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 31.9664: real time 32.0042 + + eigenvalue-minimisations : 3024 + total energy-change (2. order) : 0.3292452E+02 (-0.2861071E+02) + number of electron 761.9999961 magnetization 0.0000000 + augmentation part -12.7186513 magnetization 0.0974697 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54278.87454573 + -Hartree energ DENC = -11503.74673510 + -exchange EXHF = 2061.84504744 + -V(xc)+E(xc) XCENC = 1533.69613965 + PAW double counting = 64192.70640433 -63627.38008309 + entropy T*S EENTRO = -0.00928271 + eigenvalues EBANDS = -4651.09034321 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -978.74044041 eV + + energy without entropy = -978.73115770 energy(sigma->0) = -978.73579905 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 18) --------------------------------------- + + + POTLOK: cpu time 0.3006: real time 0.3008 + SETDIJ: cpu time 3.6935: real time 3.6957 + EDDAV: cpu time 27.3968: real time 27.4161 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0764: real time 0.0764 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.4696: real time 31.4912 + + eigenvalue-minimisations : 3120 + total energy-change (2. order) :-0.6298451E+01 (-0.3286805E+02) + number of electron 761.9999961 magnetization 0.0000000 + augmentation part -5.0379975 magnetization 0.0193224 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54278.87454573 + -Hartree energ DENC = -11520.03400503 + -exchange EXHF = 2075.80715521 + -V(xc)+E(xc) XCENC = 1536.28800798 + PAW double counting = 64085.87966025 -63508.45516285 + entropy T*S EENTRO = -0.00668179 + eigenvalues EBANDS = -4669.75627794 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -985.03889189 eV + + energy without entropy = -985.03221010 energy(sigma->0) = -985.03555100 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 19) --------------------------------------- + + + POTLOK: cpu time 0.2815: real time 0.2956 + SETDIJ: cpu time 3.7445: real time 3.7459 + EDDAV: cpu time 26.6404: real time 26.6603 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0788: real time 0.0788 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.7477: real time 30.7831 + + eigenvalue-minimisations : 2560 + total energy-change (2. order) :-0.2097121E+03 (-0.8085578E+03) + number of electron 761.9999962 magnetization -0.0000002 + augmentation part 3.0836216 magnetization 1.0896518 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54278.87454573 + -Hartree energ DENC = -11615.65354132 + -exchange EXHF = 2057.03077017 + -V(xc)+E(xc) XCENC = 1533.93683082 + PAW double counting = 64647.02065153 -64129.43074197 + entropy T*S EENTRO = -0.04474561 + eigenvalues EBANDS = -4702.84866150 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1194.75102561 eV + + energy without entropy = -1194.70628000 energy(sigma->0) = -1194.72865280 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 20) --------------------------------------- + + + POTLOK: cpu time 0.2805: real time 0.2958 + SETDIJ: cpu time 3.8142: real time 3.8162 + EDDAV: cpu time 27.1548: real time 27.1737 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0774: real time 0.0779 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.3295: real time 31.3661 + + eigenvalue-minimisations : 2584 + total energy-change (2. order) : 0.8434982E+02 (-0.4889097E+03) + number of electron 761.9999961 magnetization 0.0000002 + augmentation part -5.5412762 magnetization 0.0576510 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54278.87454573 + -Hartree energ DENC = -11593.66452684 + -exchange EXHF = 2024.85720262 + -V(xc)+E(xc) XCENC = 1528.37893614 + PAW double counting = 64494.24278401 -63992.21363532 + entropy T*S EENTRO = -0.04691477 + eigenvalues EBANDS = -4587.19346196 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1110.40120385 eV + + energy without entropy = -1110.35428908 energy(sigma->0) = -1110.37774646 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 21) --------------------------------------- + + + POTLOK: cpu time 0.2805: real time 0.2954 + SETDIJ: cpu time 3.8491: real time 3.8509 + EDDAV: cpu time 27.5171: real time 27.5363 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0930: real time 0.0930 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.7422: real time 31.7782 + + eigenvalue-minimisations : 2904 + total energy-change (2. order) : 0.1011072E+03 (-0.1733120E+03) + number of electron 761.9999960 magnetization -0.0000001 + augmentation part -12.7479678 magnetization -0.1149946 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54278.87454573 + -Hartree energ DENC = -11562.94641652 + -exchange EXHF = 2059.40892175 + -V(xc)+E(xc) XCENC = 1530.00735096 + PAW double counting = 64506.94294783 -63975.50649036 + entropy T*S EENTRO = -0.05898867 + eigenvalues EBANDS = -4582.37971594 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1009.29397868 eV + + energy without entropy = -1009.23499001 energy(sigma->0) = -1009.26448435 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 22) --------------------------------------- + + + POTLOK: cpu time 0.2853: real time 0.3035 + SETDIJ: cpu time 3.7062: real time 3.7075 + EDDAV: cpu time 27.9836: real time 28.0045 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0008: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.0552: real time 32.0955 + + eigenvalue-minimisations : 3216 + total energy-change (2. order) : 0.1179109E+01 (-0.6123711E+02) + number of electron 761.9999960 magnetization 0.0000001 + augmentation part -4.2948892 magnetization 0.0513010 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54278.87454573 + -Hartree energ DENC = -11578.42399963 + -exchange EXHF = 2086.53736371 + -V(xc)+E(xc) XCENC = 1537.45815857 + PAW double counting = 64338.45658990 -63775.75497245 + entropy T*S EENTRO = -0.02406454 + eigenvalues EBANDS = -4631.60235749 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1008.11486966 eV + + energy without entropy = -1008.09080513 energy(sigma->0) = -1008.10283739 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 23) --------------------------------------- + + + POTLOK: cpu time 0.2962: real time 0.2968 + SETDIJ: cpu time 3.7399: real time 3.7412 + EDDAV: cpu time 26.7172: real time 26.7347 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0785: real time 0.0785 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.8344: real time 30.8537 + + eigenvalue-minimisations : 2632 + total energy-change (2. order) :-0.1550569E+03 (-0.8301464E+03) + number of electron 761.9999960 magnetization -0.0000002 + augmentation part 2.7459178 magnetization 0.0576768 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54278.87454573 + -Hartree energ DENC = -11637.82653768 + -exchange EXHF = 2054.74644221 + -V(xc)+E(xc) XCENC = 1535.01815086 + PAW double counting = 64892.05178454 -64388.56318143 + entropy T*S EENTRO = -0.06537017 + eigenvalues EBANDS = -4633.77146358 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1163.17176297 eV + + energy without entropy = -1163.10639281 energy(sigma->0) = -1163.13907789 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 24) --------------------------------------- + + + POTLOK: cpu time 0.2875: real time 0.3027 + SETDIJ: cpu time 3.8103: real time 3.8116 + EDDAV: cpu time 27.0987: real time 27.1184 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0788: real time 0.0794 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.2778: real time 31.3145 + + eigenvalue-minimisations : 2600 + total energy-change (2. order) : 0.1415579E+03 (-0.2415237E+03) + number of electron 761.9999961 magnetization 0.0000001 + augmentation part -9.8539323 magnetization -0.4573190 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54278.87454573 + -Hartree energ DENC = -11559.46516346 + -exchange EXHF = 2013.17717548 + -V(xc)+E(xc) XCENC = 1526.18769490 + PAW double counting = 64477.81749359 -63974.65199118 + entropy T*S EENTRO = -0.04788582 + eigenvalues EBANDS = -4519.86962158 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.61388581 eV + + energy without entropy = -1021.56599998 energy(sigma->0) = -1021.58994290 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 25) --------------------------------------- + + + POTLOK: cpu time 0.2975: real time 0.2977 + SETDIJ: cpu time 3.7944: real time 3.7962 + EDDAV: cpu time 27.4834: real time 27.5022 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0779: real time 0.0779 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.6555: real time 31.6763 + + eigenvalue-minimisations : 2856 + total energy-change (2. order) : 0.3546016E+02 (-0.7033262E+02) + number of electron 761.9999960 magnetization -0.0000000 + augmentation part -13.9373026 magnetization -0.1163813 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54278.87454573 + -Hartree energ DENC = -11514.92530282 + -exchange EXHF = 2060.23428710 + -V(xc)+E(xc) XCENC = 1529.77553878 + PAW double counting = 64614.76936161 -64075.80209914 + entropy T*S EENTRO = -0.00857975 + eigenvalues EBANDS = -4615.43533934 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -986.15372129 eV + + energy without entropy = -986.14514153 energy(sigma->0) = -986.14943141 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 26) --------------------------------------- + + + POTLOK: cpu time 0.2816: real time 0.2950 + SETDIJ: cpu time 3.6932: real time 3.6946 + EDDAV: cpu time 27.2502: real time 27.2707 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0772: real time 0.0777 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.3044: real time 31.3402 + + eigenvalue-minimisations : 3000 + total energy-change (2. order) :-0.2073471E+01 (-0.3270732E+02) + number of electron 761.9999960 magnetization 0.0000002 + augmentation part -5.2403178 magnetization -0.1475568 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54278.87454573 + -Hartree energ DENC = -11543.71221489 + -exchange EXHF = 2088.94311656 + -V(xc)+E(xc) XCENC = 1537.60019843 + PAW double counting = 64332.18415320 -63764.25316713 + entropy T*S EENTRO = -0.00027544 + eigenvalues EBANDS = -4654.22741502 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -988.22719201 eV + + energy without entropy = -988.22691657 energy(sigma->0) = -988.22705429 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 27) --------------------------------------- + + + POTLOK: cpu time 0.2805: real time 0.2967 + SETDIJ: cpu time 3.7308: real time 3.7327 + EDDAV: cpu time 26.6739: real time 26.6925 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0794: real time 0.0794 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.7670: real time 30.8038 + + eigenvalue-minimisations : 2608 + total energy-change (2. order) :-0.2083029E+03 (-0.8367399E+03) + number of electron 761.9999963 magnetization 0.0000002 + augmentation part 3.2134079 magnetization 0.8693471 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54278.87454573 + -Hartree energ DENC = -11626.73035011 + -exchange EXHF = 2060.99556359 + -V(xc)+E(xc) XCENC = 1535.57843939 + PAW double counting = 64685.49831637 -64174.18202881 + entropy T*S EENTRO = -0.07040799 + eigenvalues EBANDS = -4692.85807052 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1196.53012582 eV + + energy without entropy = -1196.45971782 energy(sigma->0) = -1196.49492182 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 28) --------------------------------------- + + + POTLOK: cpu time 0.2991: real time 0.3031 + SETDIJ: cpu time 3.8180: real time 3.8194 + EDDAV: cpu time 27.1138: real time 27.1343 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.3110: real time 31.3368 + + eigenvalue-minimisations : 2600 + total energy-change (2. order) : 0.1198811E+03 (-0.4389082E+03) + number of electron 761.9999963 magnetization -0.0000001 + augmentation part -1.9150246 magnetization -0.0527683 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54278.87454573 + -Hartree energ DENC = -11575.17928342 + -exchange EXHF = 2023.94164651 + -V(xc)+E(xc) XCENC = 1529.06217163 + PAW double counting = 64382.88150490 -63883.45533544 + entropy T*S EENTRO = -0.06341734 + eigenvalues EBANDS = -4569.07470830 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1076.64900919 eV + + energy without entropy = -1076.58559185 energy(sigma->0) = -1076.61730052 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 29) --------------------------------------- + + + POTLOK: cpu time 0.2967: real time 0.2968 + SETDIJ: cpu time 3.8266: real time 3.8284 + EDDAV: cpu time 27.6091: real time 27.6292 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0772: real time 0.0777 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 31.8123: real time 31.8348 + + eigenvalue-minimisations : 2952 + total energy-change (2. order) : 0.2636772E+02 (-0.3201000E+03) + number of electron 761.9999962 magnetization 0.0000001 + augmentation part -4.6070705 magnetization 0.0362122 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54278.87454573 + -Hartree energ DENC = -11559.22247560 + -exchange EXHF = 2045.62664975 + -V(xc)+E(xc) XCENC = 1529.05413993 + PAW double counting = 64457.71001978 -63942.55270636 + entropy T*S EENTRO = -0.05776171 + eigenvalues EBANDS = -4596.07756249 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1050.28128444 eV + + energy without entropy = -1050.22352273 energy(sigma->0) = -1050.25240359 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 30) --------------------------------------- + + + POTLOK: cpu time 0.2981: real time 0.2982 + SETDIJ: cpu time 3.8377: real time 3.8396 + EDDAV: cpu time 27.0754: real time 27.0955 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0779: real time 0.0779 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.2916: real time 31.3137 + + eigenvalue-minimisations : 2912 + total energy-change (2. order) :-0.6515985E+02 (-0.4480928E+03) + number of electron 761.9999962 magnetization -0.0000000 + augmentation part -0.4620552 magnetization -0.0890962 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54278.87454573 + -Hartree energ DENC = -11626.72094156 + -exchange EXHF = 2078.09622773 + -V(xc)+E(xc) XCENC = 1535.84251493 + PAW double counting = 64456.13849628 -63931.50357670 + entropy T*S EENTRO = -0.00957554 + eigenvalues EBANDS = -4642.52269509 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1115.44113768 eV + + energy without entropy = -1115.43156214 energy(sigma->0) = -1115.43634991 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 31) --------------------------------------- + + + POTLOK: cpu time 0.2900: real time 0.3011 + SETDIJ: cpu time 3.8291: real time 3.8309 + EDDAV: cpu time 26.6182: real time 26.6381 + DOS: cpu time 0.0016: real time 0.0015 + CHARGE: cpu time 0.0783: real time 0.0783 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.8180: real time 30.8508 + + eigenvalue-minimisations : 2384 + total energy-change (2. order) :-0.6730225E+02 (-0.8372856E+03) + number of electron 761.9999963 magnetization 0.0000003 + augmentation part 5.5975842 magnetization 0.4562121 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54278.87454573 + -Hartree energ DENC = -11677.32831095 + -exchange EXHF = 2063.84441222 + -V(xc)+E(xc) XCENC = 1537.15917849 + PAW double counting = 65039.76522596 -64559.38886324 + entropy T*S EENTRO = -0.04711759 + eigenvalues EBANDS = -4601.98632890 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1182.74339173 eV + + energy without entropy = -1182.69627415 energy(sigma->0) = -1182.71983294 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 32) --------------------------------------- + + + POTLOK: cpu time 0.3017: real time 0.3019 + SETDIJ: cpu time 3.8113: real time 3.8132 + EDDAV: cpu time 27.1350: real time 27.1526 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0796: real time 0.0796 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.3302: real time 31.3498 + + eigenvalue-minimisations : 2552 + total energy-change (2. order) : 0.8254520E+02 (-0.5370648E+03) + number of electron 761.9999962 magnetization -0.0000002 + augmentation part -3.7700890 magnetization -0.4671957 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54278.87454573 + -Hartree energ DENC = -11624.26862318 + -exchange EXHF = 2020.27069008 + -V(xc)+E(xc) XCENC = 1530.48527084 + PAW double counting = 64786.14297808 -64317.09307947 + entropy T*S EENTRO = -0.02277160 + eigenvalues EBANDS = -4510.95107009 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1100.19819307 eV + + energy without entropy = -1100.17542147 energy(sigma->0) = -1100.18680727 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 33) --------------------------------------- + + + POTLOK: cpu time 0.2834: real time 0.2964 + SETDIJ: cpu time 3.7979: real time 3.7998 + EDDAV: cpu time 27.4769: real time 27.4963 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.6380: real time 31.6723 + + eigenvalue-minimisations : 2984 + total energy-change (2. order) : 0.1040442E+03 (-0.1356895E+03) + number of electron 761.9999962 magnetization 0.0000003 + augmentation part -9.1805182 magnetization -0.1651479 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54278.87454573 + -Hartree energ DENC = -11550.01646705 + -exchange EXHF = 2049.10009714 + -V(xc)+E(xc) XCENC = 1529.93095655 + PAW double counting = 64825.10542344 -64313.07621692 + entropy T*S EENTRO = -0.00019966 + eigenvalues EBANDS = -4552.43596098 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -996.15395522 eV + + energy without entropy = -996.15375556 energy(sigma->0) = -996.15385539 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 34) --------------------------------------- + + + POTLOK: cpu time 0.2794: real time 0.2965 + SETDIJ: cpu time 3.8315: real time 3.8333 + EDDAV: cpu time 26.8056: real time 26.8245 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0773: real time 0.0773 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.9962: real time 31.0340 + + eigenvalue-minimisations : 2576 + total energy-change (2. order) :-0.1852325E+02 (-0.2104256E+03) + number of electron 761.9999964 magnetization -0.0000001 + augmentation part -2.0870810 magnetization -0.1413829 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54278.87454573 + -Hartree energ DENC = -11566.58996165 + -exchange EXHF = 2077.84116660 + -V(xc)+E(xc) XCENC = 1535.06170656 + PAW double counting = 64936.08159090 -64408.39668124 + entropy T*S EENTRO = -0.00016672 + eigenvalues EBANDS = -4603.91327173 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.67720501 eV + + energy without entropy = -1014.67703829 energy(sigma->0) = -1014.67712165 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 4( 35) --------------------------------------- + + + POTLOK: cpu time 0.2959: real time 0.2960 + SETDIJ: cpu time 3.7968: real time 3.7986 + EDDAV: cpu time 26.5424: real time 26.5607 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0009: real time 0.0009 + 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The forces and other quantities evaluated | +| might not be reliable so examine the results carefully. If you find | +| spurious results, we suggest increasing NELM, if you were close to | +| convergence or switching to a different ALGO or adjusting the | +| density mixing parameters otherwise. | +| | + ----------------------------------------------------------------------------- + + + optimized coefficients for linear combined projectors, energy window -35.01 18.55 + species Ce NT= 1 L= 0 0.988 -0.080 + species Ce NT= 1 L= 1 0.969 0.017 + species Ce NT= 1 L= 2 0.724 -0.767 + species Ce NT= 1 L= 3 0.959 0.964 + species O NT= 2 L= 0 0.901 -0.967 + species O NT= 2 L= 1 0.851 -0.935 + + + + total charge + +# of ion s p d f tot +-------------------------------------------------- + 1 2.037 5.848 1.112 0.930 9.928 + 2 2.025 5.827 0.954 4.608 13.414 + 3 2.032 5.846 0.985 0.857 9.720 + 4 2.034 5.842 1.087 0.945 9.907 + 5 2.050 5.847 1.000 0.796 9.692 + 6 2.050 5.852 1.105 0.942 9.949 + 7 2.024 5.830 0.959 0.848 9.661 + 8 2.042 5.839 1.074 0.903 9.857 + 9 2.089 5.735 1.579 1.188 10.591 + 10 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+-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 4.0691: real time 4.0714 + + +-------------------------------------------------------------------------------------------------------- + + + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0330: real time 0.1158 + FEWALD: cpu time 0.0063: real time 0.0066 + + real space projection operators: + total allocation : 64550.38 KBytes + max/ min on nodes : 4802.81 3647.50 + + ORTHCH: cpu time 0.2237: real time 0.2243 + LOOP+: cpu time 1316.3944: real time 1317.7876 + + +--------------------------------------- Ionic step 5 ------------------------------------------- + + + + +--------------------------------------- Iteration 5( 1) --------------------------------------- + + + POTLOK: cpu time 0.2726: real time 0.2726 + SETDIJ: cpu time 3.8115: real time 3.8135 + EDDAV: cpu time 27.5852: real time 27.6074 + DOS: cpu time 0.0066: real time 0.0072 + CHARGE: cpu time 0.0814: real time 0.0825 + MIXING: cpu time 0.0006: real time 0.0006 + -------------------------------------------- + LOOP: cpu time 31.7579: real time 31.7839 + + eigenvalue-minimisations : 2896 + total energy-change (2. order) : 0.1810778E+03 (-0.1477720E+03) + number of electron 761.9999960 magnetization -0.0000002 + augmentation part -12.4263983 magnetization 0.4110970 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54342.67584314 + -Hartree energ DENC = -11480.79695403 + -exchange EXHF = 2058.77362421 + -V(xc)+E(xc) XCENC = 1531.46455018 + PAW double counting = 64683.58984680 -64156.64561278 + entropy T*S EENTRO = -0.01866319 + eigenvalues EBANDS = -4567.25070533 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -979.44679929 eV + + energy without entropy = -979.42813610 energy(sigma->0) = -979.43746770 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 2) --------------------------------------- + + + POTLOK: cpu time 0.2824: real time 0.2946 + SETDIJ: cpu time 3.7214: real time 3.7233 + EDDAV: cpu time 27.7284: real time 27.7464 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0779: real time 0.0779 + MIXING: cpu time 0.0012: real time 0.0012 + -------------------------------------------- + LOOP: cpu time 31.8128: real time 31.8449 + + eigenvalue-minimisations : 3000 + total energy-change (2. order) :-0.2402983E+02 (-0.4900365E+02) + number of electron 761.9999959 magnetization 0.0000001 + augmentation part -4.0929336 magnetization 0.0678677 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54342.67584314 + -Hartree energ DENC = -11479.98569058 + -exchange EXHF = 2078.64914468 + -V(xc)+E(xc) XCENC = 1536.37184696 + PAW double counting = 64404.98110937 -63846.64955416 + entropy T*S EENTRO = -0.00130051 + eigenvalues EBANDS = -4648.27929861 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1003.47662798 eV + + energy without entropy = -1003.47532748 energy(sigma->0) = -1003.47597773 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 3) --------------------------------------- + + + POTLOK: cpu time 0.2834: real time 0.2955 + SETDIJ: cpu time 3.7447: real time 3.7465 + EDDAV: cpu time 26.9335: real time 26.9518 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0784: real time 0.0784 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.0425: real time 31.0746 + + eigenvalue-minimisations : 2640 + total energy-change (2. order) :-0.1873403E+03 (-0.8706197E+03) + number of electron 761.9999961 magnetization -0.0000001 + augmentation part 3.4977263 magnetization 0.2747240 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54342.67584314 + -Hartree energ DENC = -11540.89741559 + -exchange EXHF = 2055.65511079 + -V(xc)+E(xc) XCENC = 1534.49955100 + PAW double counting = 64806.20771899 -64308.21662056 + entropy T*S EENTRO = -0.06387173 + eigenvalues EBANDS = -4689.43855874 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1190.81697098 eV + + energy without entropy = -1190.75309925 energy(sigma->0) = -1190.78503511 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 4) --------------------------------------- + + + POTLOK: cpu time 0.2830: real time 0.2967 + SETDIJ: cpu time 3.8434: real time 3.8453 + EDDAV: cpu time 27.1680: real time 27.1874 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.3749: real time 31.4099 + + eigenvalue-minimisations : 2608 + total energy-change (2. order) : 0.1331488E+03 (-0.3783415E+03) + number of electron 761.9999961 magnetization 0.0000001 + augmentation part -4.9618003 magnetization 0.6654910 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54342.67584314 + -Hartree energ DENC = -11495.89360128 + -exchange EXHF = 2020.46496664 + -V(xc)+E(xc) XCENC = 1527.01053059 + PAW double counting = 64470.73708515 -63978.69204109 + entropy T*S EENTRO = -0.04283765 + eigenvalues EBANDS = -4552.68939483 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1057.66817763 eV + + energy without entropy = -1057.62533998 energy(sigma->0) = -1057.64675881 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 5) --------------------------------------- + + + POTLOK: cpu time 0.2815: real time 0.2962 + SETDIJ: cpu time 3.8526: real time 3.8545 + EDDAV: cpu time 27.3468: real time 27.3666 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0773: real time 0.0774 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.5604: real time 31.5968 + + eigenvalue-minimisations : 2736 + total energy-change (2. order) : 0.7797638E+02 (-0.8559544E+02) + number of electron 761.9999960 magnetization 0.0000000 + augmentation part -13.6578355 magnetization 0.9860850 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54342.67584314 + -Hartree energ DENC = -11458.22596010 + -exchange EXHF = 2047.82007067 + -V(xc)+E(xc) XCENC = 1528.13996838 + PAW double counting = 64491.08955905 -63965.56349706 + entropy T*S EENTRO = -0.03694928 + eigenvalues EBANDS = -4574.35210306 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -979.69179655 eV + + energy without entropy = -979.65484727 energy(sigma->0) = -979.67332191 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 6) --------------------------------------- + + + POTLOK: cpu time 0.2967: real time 0.2968 + SETDIJ: cpu time 3.6997: real time 3.7015 + EDDAV: cpu time 27.4146: real time 27.4332 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0765: real time 0.0765 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.4898: real time 31.5103 + + eigenvalue-minimisations : 2952 + total energy-change (2. order) :-0.1841211E+02 (-0.5638762E+02) + number of electron 761.9999960 magnetization 0.0000000 + augmentation part -4.8539945 magnetization 0.1182949 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54342.67584314 + -Hartree energ DENC = -11479.95406193 + -exchange EXHF = 2088.30552982 + -V(xc)+E(xc) XCENC = 1536.62008009 + PAW double counting = 64327.75256138 -63766.92394329 + entropy T*S EENTRO = -0.00228556 + eigenvalues EBANDS = -4655.33889773 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -998.10390237 eV + + energy without entropy = -998.10161682 energy(sigma->0) = -998.10275960 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 7) --------------------------------------- + + + POTLOK: cpu time 0.2815: real time 0.2971 + SETDIJ: cpu time 3.7595: real time 3.7607 + EDDAV: cpu time 26.7965: real time 26.8173 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0793: real time 0.0793 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.9194: real time 30.9568 + + eigenvalue-minimisations : 2616 + total energy-change (2. order) :-0.1827886E+03 (-0.8751449E+03) + number of electron 761.9999961 magnetization -0.0000002 + augmentation part 5.9144237 magnetization -0.0739899 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54342.67584314 + -Hartree energ DENC = -11547.57584112 + -exchange EXHF = 2060.41154275 + -V(xc)+E(xc) XCENC = 1535.79157936 + PAW double counting = 64750.71962076 -64251.00034698 + entropy T*S EENTRO = -0.10467453 + eigenvalues EBANDS = -4680.57151142 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1180.89251633 eV + + energy without entropy = -1180.78784180 energy(sigma->0) = -1180.84017906 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 8) --------------------------------------- + + + POTLOK: cpu time 0.2790: real time 0.2938 + SETDIJ: cpu time 3.7996: real time 3.8017 + EDDAV: cpu time 27.2548: real time 27.2760 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.4137: real time 31.4518 + + eigenvalue-minimisations : 2656 + total energy-change (2. order) : 0.1661365E+03 (-0.2546809E+03) + number of electron 761.9999960 magnetization 0.0000001 + augmentation part -9.5581979 magnetization 0.0144439 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54342.67584314 + -Hartree energ DENC = -11480.88277374 + -exchange EXHF = 2001.31200152 + -V(xc)+E(xc) XCENC = 1525.34875490 + PAW double counting = 64317.48688901 -63825.85164017 + entropy T*S EENTRO = -0.02697139 + eigenvalues EBANDS = -4503.57937546 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.75600047 eV + + energy without entropy = -1014.72902908 energy(sigma->0) = -1014.74251478 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 9) --------------------------------------- + + + POTLOK: cpu time 0.2798: real time 0.2966 + SETDIJ: cpu time 3.8132: real time 3.8149 + EDDAV: cpu time 27.1649: real time 27.1835 + DOS: cpu time 0.0016: real time 0.0015 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.3374: real time 31.3744 + + eigenvalue-minimisations : 2952 + total energy-change (2. order) : 0.1158747E+02 (-0.8058419E+02) + number of electron 761.9999960 magnetization -0.0000001 + augmentation part -13.5432407 magnetization 0.5338541 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54342.67584314 + -Hartree energ DENC = -11433.45364448 + -exchange EXHF = 2054.82764722 + -V(xc)+E(xc) XCENC = 1527.95351427 + PAW double counting = 64417.35336897 -63884.19503585 + entropy T*S EENTRO = -0.02446689 + eigenvalues EBANDS = -4637.06702692 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1003.16852883 eV + + energy without entropy = -1003.14406194 energy(sigma->0) = -1003.15629539 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 10) --------------------------------------- + + + POTLOK: cpu time 0.2794: real time 0.2964 + SETDIJ: cpu time 3.6925: real time 3.6943 + EDDAV: cpu time 27.4877: real time 27.5074 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.5386: real time 31.5771 + + eigenvalue-minimisations : 3032 + total energy-change (2. order) : 0.7591507E+01 (-0.4068820E+02) + number of electron 761.9999960 magnetization -0.0000002 + augmentation part -4.5696423 magnetization 0.1012504 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54342.67584314 + -Hartree energ DENC = -11502.25474868 + -exchange EXHF = 2096.86133850 + -V(xc)+E(xc) XCENC = 1538.80220832 + PAW double counting = 64131.82843183 -63566.92830209 + entropy T*S EENTRO = -0.03284872 + eigenvalues EBANDS = -4645.29021547 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -995.57702144 eV + + energy without entropy = -995.54417272 energy(sigma->0) = -995.56059708 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 11) --------------------------------------- + + + POTLOK: cpu time 0.2972: real time 0.2974 + SETDIJ: cpu time 3.7469: real time 3.7487 + EDDAV: cpu time 26.7605: real time 26.7779 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0791: real time 0.0795 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 30.8861: real time 30.9059 + + eigenvalue-minimisations : 2520 + total energy-change (2. order) :-0.2007303E+03 (-0.8516395E+03) + number of electron 761.9999962 magnetization -0.0000003 + augmentation part 4.4604684 magnetization -0.1511923 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54342.67584314 + -Hartree energ DENC = -11558.65882721 + -exchange EXHF = 2056.21710447 + -V(xc)+E(xc) XCENC = 1535.92754305 + PAW double counting = 64591.40557635 -64090.89613504 + entropy T*S EENTRO = -0.09676696 + eigenvalues EBANDS = -4681.64289748 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1196.30728797 eV + + energy without entropy = -1196.21052101 energy(sigma->0) = -1196.25890449 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 12) --------------------------------------- + + + POTLOK: cpu time 0.2789: real time 0.2958 + SETDIJ: cpu time 3.8002: real time 3.8019 + EDDAV: cpu time 27.5382: real time 27.5584 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.6967: real time 31.7356 + + eigenvalue-minimisations : 2712 + total energy-change (2. order) : 0.1960149E+03 (-0.1222165E+03) + number of electron 761.9999960 magnetization -0.0000001 + augmentation part -13.3274489 magnetization 0.0203645 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54342.67584314 + -Hartree energ DENC = -11473.33288340 + -exchange EXHF = 2004.32172205 + -V(xc)+E(xc) XCENC = 1525.76266507 + PAW double counting = 64010.08749619 -63504.84670933 + entropy T*S EENTRO = -0.00003827 + eigenvalues EBANDS = -4513.72174216 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1000.29237499 eV + + energy without entropy = -1000.29233672 energy(sigma->0) = -1000.29235586 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 13) --------------------------------------- + + + POTLOK: cpu time 0.2951: real time 0.2959 + SETDIJ: cpu time 3.7947: real time 3.7960 + EDDAV: cpu time 27.2149: real time 27.2341 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0928: real time 0.0928 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.3999: real time 31.4211 + + eigenvalue-minimisations : 2952 + total energy-change (2. order) : 0.1964859E+02 (-0.5115566E+02) + number of electron 761.9999959 magnetization 0.0000000 + augmentation part -14.4542620 magnetization -0.0029257 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54342.67584314 + -Hartree energ DENC = -11412.39628663 + -exchange EXHF = 2069.02271428 + -V(xc)+E(xc) XCENC = 1529.85481947 + PAW double counting = 64121.18700535 -63571.32510726 + entropy T*S EENTRO = -0.01334936 + eigenvalues EBANDS = -4668.41069811 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -980.64378739 eV + + energy without entropy = -980.63043804 energy(sigma->0) = -980.63711271 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 14) --------------------------------------- + + + POTLOK: cpu time 0.2827: real time 0.2952 + SETDIJ: cpu time 3.6959: real time 3.6976 + EDDAV: cpu time 27.1218: real time 27.1382 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.1802: real time 31.2107 + + eigenvalue-minimisations : 2952 + total energy-change (2. order) :-0.1256148E+02 (-0.3266072E+02) + number of electron 761.9999960 magnetization 0.0000001 + augmentation part -4.9066092 magnetization -0.0537157 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54342.67584314 + -Hartree energ DENC = -11473.08553902 + -exchange EXHF = 2093.39994547 + -V(xc)+E(xc) XCENC = 1538.51530280 + PAW double counting = 63808.84328712 -63235.01836363 + entropy T*S EENTRO = -0.04048886 + eigenvalues EBANDS = -4677.25652675 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -993.20526801 eV + + energy without entropy = -993.16477915 energy(sigma->0) = -993.18502358 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 15) --------------------------------------- + + + POTLOK: cpu time 0.2805: real time 0.2959 + SETDIJ: cpu time 3.7467: real time 3.7486 + EDDAV: cpu time 26.9871: real time 27.0043 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0789: real time 0.0789 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.0956: real time 31.1302 + + eigenvalue-minimisations : 2840 + total energy-change (2. order) :-0.1913831E+03 (-0.8178852E+03) + number of electron 761.9999962 magnetization 0.0000004 + augmentation part 3.2715480 magnetization -0.3751169 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54342.67584314 + -Hartree energ DENC = -11527.06821051 + -exchange EXHF = 2052.03705321 + -V(xc)+E(xc) XCENC = 1534.34694610 + PAW double counting = 64105.58789457 -63591.56080839 + entropy T*S EENTRO = -0.08184336 + eigenvalues EBANDS = -4709.28654904 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1184.58840257 eV + + energy without entropy = -1184.50655921 energy(sigma->0) = -1184.54748089 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 16) --------------------------------------- + + + POTLOK: cpu time 0.2846: real time 0.2966 + SETDIJ: cpu time 3.8247: real time 3.8265 + EDDAV: cpu time 27.0418: real time 27.0607 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.2298: real time 31.2626 + + eigenvalue-minimisations : 2520 + total energy-change (2. order) : 0.1726013E+03 (-0.1976289E+03) + number of electron 761.9999961 magnetization -0.0000000 + augmentation part -11.9768639 magnetization 0.2039355 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54342.67584314 + -Hartree energ DENC = -11470.83451430 + -exchange EXHF = 2011.84063267 + -V(xc)+E(xc) XCENC = 1525.53312322 + PAW double counting = 63874.87212785 -63363.70914656 + entropy T*S EENTRO = -0.00026519 + eigenvalues EBANDS = -4541.12614708 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1011.98707454 eV + + energy without entropy = -1011.98680935 energy(sigma->0) = -1011.98694194 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 17) --------------------------------------- + + + POTLOK: cpu time 0.2815: real time 0.2966 + SETDIJ: cpu time 3.7875: real time 3.7887 + EDDAV: cpu time 27.1657: real time 27.1856 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.3133: real time 31.3496 + + eigenvalue-minimisations : 2984 + total energy-change (2. order) : 0.1540272E+02 (-0.6086504E+02) + number of electron 761.9999960 magnetization 0.0000001 + augmentation part -14.2857201 magnetization 0.1037451 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54342.67584314 + -Hartree energ DENC = -11419.98272103 + -exchange EXHF = 2063.65542294 + -V(xc)+E(xc) XCENC = 1529.16708084 + PAW double counting = 64050.18752992 -63501.14402948 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4669.90474957 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -996.58435154 eV + + energy without entropy = -996.58435154 energy(sigma->0) = -996.58435154 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 18) --------------------------------------- + + + POTLOK: cpu time 0.2965: real time 0.2973 + SETDIJ: cpu time 3.6987: real time 3.7007 + EDDAV: cpu time 27.0563: real time 27.0756 + DOS: cpu time 0.0016: real time 0.0015 + CHARGE: cpu time 0.0782: real time 0.0782 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.1322: real time 31.1542 + + eigenvalue-minimisations : 2912 + total energy-change (2. order) :-0.9891802E+00 (-0.3896789E+02) + number of electron 761.9999961 magnetization 0.0000001 + augmentation part -4.9540310 magnetization -0.0460303 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54342.67584314 + -Hartree energ DENC = -11481.10177874 + -exchange EXHF = 2094.46510658 + -V(xc)+E(xc) XCENC = 1538.36101416 + PAW double counting = 63787.56618727 -63213.28421265 + entropy T*S EENTRO = -0.03164080 + eigenvalues EBANDS = -4674.98532240 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -997.57353173 eV + + energy without entropy = -997.54189093 energy(sigma->0) = -997.55771133 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 19) --------------------------------------- + + + POTLOK: cpu time 0.2811: real time 0.2939 + SETDIJ: cpu time 3.7478: real time 3.7496 + EDDAV: cpu time 26.8186: real time 26.8362 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0787: real time 0.0787 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.9286: real time 30.9609 + + eigenvalue-minimisations : 2672 + total energy-change (2. order) :-0.1870184E+03 (-0.8281318E+03) + number of electron 761.9999962 magnetization 0.0000001 + augmentation part 6.6331705 magnetization -0.6519300 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54342.67584314 + -Hartree energ DENC = -11551.29047293 + -exchange EXHF = 2056.00787646 + -V(xc)+E(xc) XCENC = 1534.95792998 + PAW double counting = 64180.66179618 -63668.32602062 + entropy T*S EENTRO = -0.10072792 + eigenvalues EBANDS = -4687.93938705 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1184.59189104 eV + + energy without entropy = -1184.49116312 energy(sigma->0) = -1184.54152708 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 20) --------------------------------------- + + + POTLOK: cpu time 0.2823: real time 0.2965 + SETDIJ: cpu time 3.8240: real time 3.8259 + EDDAV: cpu time 27.1593: real time 27.1782 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0786: real time 0.0786 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.3469: real time 31.3819 + + eigenvalue-minimisations : 2616 + total energy-change (2. order) : 0.9614154E+02 (-0.4867045E+03) + number of electron 761.9999961 magnetization -0.0000001 + augmentation part -3.7067980 magnetization -0.0003204 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54342.67584314 + -Hartree energ DENC = -11535.82085316 + -exchange EXHF = 2005.14419795 + -V(xc)+E(xc) XCENC = 1525.16877995 + PAW double counting = 64065.57319371 -63573.30239470 + entropy T*S EENTRO = -0.02786443 + eigenvalues EBANDS = -4526.62252573 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1088.45035156 eV + + energy without entropy = -1088.42248713 energy(sigma->0) = -1088.43641935 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 21) --------------------------------------- + + + POTLOK: cpu time 0.2836: real time 0.2964 + SETDIJ: cpu time 3.8052: real time 3.8071 + EDDAV: cpu time 27.1889: real time 27.2068 + DOS: cpu time 0.0016: real time 0.0015 + CHARGE: cpu time 0.0764: real time 0.0770 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.3564: real time 31.3896 + + eigenvalue-minimisations : 2776 + total energy-change (2. order) : 0.9188505E+02 (-0.1110591E+03) + number of electron 761.9999959 magnetization 0.0000002 + augmentation part -12.6152047 magnetization 0.0829874 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54342.67584314 + -Hartree energ DENC = -11471.35367449 + -exchange EXHF = 2043.82484903 + -V(xc)+E(xc) XCENC = 1526.69323109 + PAW double counting = 64216.83863384 -63695.36802325 + entropy T*S EENTRO = -0.02717692 + eigenvalues EBANDS = -4568.61025746 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -996.56530329 eV + + energy without entropy = -996.53812637 energy(sigma->0) = -996.55171483 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 22) --------------------------------------- + + + POTLOK: cpu time 0.2801: real time 0.2962 + SETDIJ: cpu time 3.7178: real time 3.7196 + EDDAV: cpu time 27.3413: real time 27.3612 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.4190: real time 31.4568 + + eigenvalue-minimisations : 3072 + total energy-change (2. order) : 0.7354054E+01 (-0.5686456E+02) + number of electron 761.9999962 magnetization -0.0000000 + augmentation part -6.8479782 magnetization 0.5017057 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54342.67584314 + -Hartree energ DENC = -11509.96166379 + -exchange EXHF = 2091.20441348 + -V(xc)+E(xc) XCENC = 1536.64818824 + PAW double counting = 64186.42209918 -63631.38964519 + entropy T*S EENTRO = -0.00042583 + eigenvalues EBANDS = -4613.57133059 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -989.21124964 eV + + energy without entropy = -989.21082381 energy(sigma->0) = -989.21103672 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 23) --------------------------------------- + + + POTLOK: cpu time 0.2966: real time 0.2966 + SETDIJ: cpu time 3.8049: real time 3.8066 + EDDAV: cpu time 26.9998: real time 27.0184 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0791: real time 0.0791 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.1827: real time 31.2030 + + eigenvalue-minimisations : 2808 + total energy-change (2. order) :-0.1082489E+03 (-0.5659371E+03) + number of electron 761.9999962 magnetization -0.0000006 + augmentation part 3.3971366 magnetization 0.3332518 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54342.67584314 + -Hartree energ DENC = -11572.69359722 + -exchange EXHF = 2073.29279198 + -V(xc)+E(xc) XCENC = 1538.17848694 + PAW double counting = 64454.41332113 -63934.73184217 + entropy T*S EENTRO = -0.10210450 + eigenvalues EBANDS = -4607.25436271 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1097.46019169 eV + + energy without entropy = -1097.35808719 energy(sigma->0) = -1097.40913944 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 24) --------------------------------------- + + + POTLOK: cpu time 0.2848: real time 0.2972 + SETDIJ: cpu time 3.8188: real time 3.8207 + EDDAV: cpu time 27.4997: real time 27.5193 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.6830: real time 31.7169 + + eigenvalue-minimisations : 2552 + total energy-change (2. order) : 0.7200518E+02 (-0.3135873E+03) + number of electron 761.9999961 magnetization 0.0000009 + augmentation part -4.2720020 magnetization 0.7141659 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54342.67584314 + -Hartree energ DENC = -11532.14513561 + -exchange EXHF = 2010.90970762 + -V(xc)+E(xc) XCENC = 1528.62683880 + PAW double counting = 64250.53560718 -63746.72329064 + entropy T*S EENTRO = -0.02338742 + eigenvalues EBANDS = -4488.07246747 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1025.45501268 eV + + energy without entropy = -1025.43162526 energy(sigma->0) = -1025.44331897 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 25) --------------------------------------- + + + POTLOK: cpu time 0.2952: real time 0.2953 + SETDIJ: cpu time 3.7870: real time 3.7888 + EDDAV: cpu time 26.6086: real time 26.6271 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.7706: real time 30.7911 + + eigenvalue-minimisations : 2544 + total energy-change (2. order) : 0.3903872E+02 (-0.1242799E+03) + number of electron 761.9999960 magnetization -0.0000003 + augmentation part -12.4498374 magnetization 0.6009696 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54342.67584314 + -Hartree energ DENC = -11462.54247652 + -exchange EXHF = 2039.98112918 + -V(xc)+E(xc) XCENC = 1527.79570905 + PAW double counting = 64414.82332621 -63892.12847826 + entropy T*S EENTRO = -0.06283385 + eigenvalues EBANDS = -4565.71978793 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -986.41629729 eV + + energy without entropy = -986.35346343 energy(sigma->0) = -986.38488036 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 26) --------------------------------------- + + + POTLOK: cpu time 0.2793: real time 0.2977 + SETDIJ: cpu time 3.7180: real time 3.7198 + EDDAV: cpu time 27.6710: real time 27.6897 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0773: real time 0.0773 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.7480: real time 31.7869 + + eigenvalue-minimisations : 2928 + total energy-change (2. order) :-0.6680538E+01 (-0.5558232E+02) + number of electron 761.9999962 magnetization 0.0000002 + augmentation part -6.4434428 magnetization 0.6101611 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54342.67584314 + -Hartree energ DENC = -11470.56204064 + -exchange EXHF = 2080.43522302 + -V(xc)+E(xc) XCENC = 1534.60274508 + PAW double counting = 64334.40066803 -63780.24095670 + entropy T*S EENTRO = -0.00042216 + eigenvalues EBANDS = -4643.16916653 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -993.09683504 eV + + energy without entropy = -993.09641288 energy(sigma->0) = -993.09662396 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 27) --------------------------------------- + + + POTLOK: cpu time 0.2816: real time 0.2951 + SETDIJ: cpu time 3.8263: real time 3.8279 + EDDAV: cpu time 26.7007: real time 26.7204 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.8889: real time 30.9237 + + eigenvalue-minimisations : 2600 + total energy-change (2. order) :-0.1144112E+03 (-0.5358373E+03) + number of electron 761.9999961 magnetization 0.0000001 + augmentation part 1.5831063 magnetization 0.4738387 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54342.67584314 + -Hartree energ DENC = -11549.33073706 + -exchange EXHF = 2071.38187868 + -V(xc)+E(xc) XCENC = 1536.58332471 + PAW double counting = 64523.68993678 -64002.87988100 + entropy T*S EENTRO = -0.04956779 + eigenvalues EBANDS = -4638.34010815 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1107.50803898 eV + + energy without entropy = -1107.45847119 energy(sigma->0) = -1107.48325509 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 28) --------------------------------------- + + + POTLOK: cpu time 0.2826: real time 0.2968 + SETDIJ: cpu time 3.8091: real time 3.8106 + EDDAV: cpu time 26.4418: real time 26.4620 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0798: real time 0.0798 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.6156: real time 30.6516 + + eigenvalue-minimisations : 2424 + total energy-change (2. order) : 0.2214603E+02 (-0.4534767E+03) + number of electron 761.9999959 magnetization 0.0000001 + augmentation part -3.5791646 magnetization 0.2061196 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54342.67584314 + -Hartree energ DENC = -11549.30576462 + -exchange EXHF = 2029.93706500 + -V(xc)+E(xc) XCENC = 1530.95835901 + PAW double counting = 64432.77148589 -63931.86879475 + entropy T*S EENTRO = -0.04888128 + eigenvalues EBANDS = -4549.24259440 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1085.36201029 eV + + energy without entropy = -1085.31312902 energy(sigma->0) = -1085.33756965 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 29) --------------------------------------- + + + POTLOK: cpu time 0.2973: real time 0.2975 + SETDIJ: cpu time 3.8056: real time 3.8076 + EDDAV: cpu time 27.1246: real time 27.1446 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0765: real time 0.0765 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.3063: real time 31.3285 + + eigenvalue-minimisations : 2576 + total energy-change (2. order) : 0.1033301E+03 (-0.1066654E+03) + number of electron 761.9999958 magnetization -0.0000000 + augmentation part -12.6369316 magnetization 0.5124264 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54342.67584314 + -Hartree energ DENC = -11488.67030408 + -exchange EXHF = 2045.19339278 + -V(xc)+E(xc) XCENC = 1529.95871523 + PAW double counting = 64405.23776073 -63880.17559134 + entropy T*S EENTRO = -0.01201243 + eigenvalues EBANDS = -4545.00098152 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -982.03190578 eV + + energy without entropy = -982.01989335 energy(sigma->0) = -982.02589956 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 30) --------------------------------------- + + + POTLOK: cpu time 0.2940: real time 0.2946 + SETDIJ: cpu time 3.7031: real time 3.7044 + EDDAV: cpu time 27.1849: real time 27.2051 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.2615: real time 31.2837 + + eigenvalue-minimisations : 2888 + total energy-change (2. order) :-0.4520532E+01 (-0.3524294E+02) + number of electron 761.9999960 magnetization 0.0000000 + augmentation part -5.6273531 magnetization 0.4648015 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54342.67584314 + -Hartree energ DENC = -11457.88693414 + -exchange EXHF = 2074.46102495 + -V(xc)+E(xc) XCENC = 1534.51182355 + PAW double counting = 64313.13247081 -63756.32178358 + entropy T*S EENTRO = -0.00247713 + eigenvalues EBANDS = -4645.88367749 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -986.55243817 eV + + energy without entropy = -986.54996104 energy(sigma->0) = -986.55119961 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 31) --------------------------------------- + + + POTLOK: cpu time 0.2878: real time 0.2964 + SETDIJ: cpu time 3.7521: real time 3.7539 + EDDAV: cpu time 27.0214: real time 27.0404 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0794: real time 0.0794 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.1433: real time 31.1726 + + eigenvalue-minimisations : 2768 + total energy-change (2. order) :-0.1884728E+03 (-0.7505238E+03) + number of electron 761.9999960 magnetization 0.0000004 + augmentation part 1.8402137 magnetization -0.3316888 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54342.67584314 + -Hartree energ DENC = -11565.12457288 + -exchange EXHF = 2070.64786765 + -V(xc)+E(xc) XCENC = 1536.09106247 + PAW double counting = 64639.95212616 -64128.56831081 + entropy T*S EENTRO = -0.07534308 + eigenvalues EBANDS = -4679.38519545 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1175.02525109 eV + + energy without entropy = -1174.94990800 energy(sigma->0) = -1174.98757955 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 32) --------------------------------------- + + + POTLOK: cpu time 0.2974: real time 0.2978 + SETDIJ: cpu time 3.8043: real time 3.8061 + EDDAV: cpu time 27.1918: real time 27.2103 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0820: real time 0.0820 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.3780: real time 31.3986 + + eigenvalue-minimisations : 2656 + total energy-change (2. order) : 0.7547619E+02 (-0.4637872E+03) + number of electron 761.9999959 magnetization -0.0000001 + augmentation part -3.5759748 magnetization 0.2600772 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54342.67584314 + -Hartree energ DENC = -11553.19324717 + -exchange EXHF = 2029.26721956 + -V(xc)+E(xc) XCENC = 1530.19776273 + PAW double counting = 64447.74365104 -63949.75876591 + entropy T*S EENTRO = -0.02824722 + eigenvalues EBANDS = -4555.21454697 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1099.54905908 eV + + energy without entropy = -1099.52081186 energy(sigma->0) = -1099.53493547 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 33) --------------------------------------- + + + POTLOK: cpu time 0.2822: real time 0.2967 + SETDIJ: cpu time 3.8093: real time 3.8107 + EDDAV: cpu time 26.6717: real time 26.6900 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.8432: real time 30.8773 + + eigenvalue-minimisations : 2536 + total energy-change (2. order) : 0.1100108E+03 (-0.1370834E+03) + number of electron 761.9999959 magnetization 0.0000003 + augmentation part -13.2042001 magnetization 0.4861482 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54342.67584314 + -Hartree energ DENC = -11487.76890235 + -exchange EXHF = 2045.70957131 + -V(xc)+E(xc) XCENC = 1529.42943058 + PAW double counting = 64453.22858703 -63930.96510839 + entropy T*S EENTRO = -0.02796636 + eigenvalues EBANDS = -4550.58102539 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -989.53829871 eV + + energy without entropy = -989.51033234 energy(sigma->0) = -989.52431553 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 34) --------------------------------------- + + + POTLOK: cpu time 0.2785: real time 0.2952 + SETDIJ: cpu time 3.6986: real time 3.7004 + EDDAV: cpu time 27.4501: real time 27.4717 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.5071: real time 31.5472 + + eigenvalue-minimisations : 3008 + total energy-change (2. order) :-0.1905961E+02 (-0.5145868E+02) + number of electron 761.9999959 magnetization -0.0000002 + augmentation part -4.2308462 magnetization 0.2897165 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54342.67584314 + -Hartree energ DENC = -11466.59702526 + -exchange EXHF = 2078.53958774 + -V(xc)+E(xc) XCENC = 1535.05187512 + PAW double counting = 64338.76335666 -63781.43409165 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4664.35872495 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1008.59790749 eV + + energy without entropy = -1008.59790749 energy(sigma->0) = -1008.59790749 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 5( 35) --------------------------------------- + + + POTLOK: cpu time 0.2947: real time 0.2948 + SETDIJ: cpu time 3.7427: real time 3.7446 + EDDAV: cpu time 26.6235: real time 26.6412 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0789: real time 0.0789 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.7420: real time 30.7617 + + eigenvalue-minimisations : 2544 + total energy-change (2. order) :-0.1835908E+03 (-0.8874135E+03) + number of electron 761.9999963 magnetization 0.0000011 + augmentation part 3.0679493 magnetization -0.2856158 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54342.67584314 + -Hartree energ DENC = -11586.82851545 + -exchange EXHF = 2068.82847644 + -V(xc)+E(xc) XCENC = 1535.97531140 + PAW double counting = 64941.60024502 -64445.99936531 + entropy T*S EENTRO = -0.09660737 + eigenvalues EBANDS = -4657.10536974 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1192.18871015 eV + + energy without entropy = -1192.09210278 energy(sigma->0) = -1192.14040646 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + 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2.451713 -0.054633 + 3.99282 9.32999 6.80671 0.664894 2.400821 -1.498250 + 1.10386 4.10313 9.26958 1.587954 0.797101 1.816385 + 4.25159 6.72266 9.71517 -1.399520 -0.721301 -1.201340 + 6.59093 9.90952 9.38435 2.317061 -3.295405 -0.938257 + 1.51087 9.54161 9.46687 0.200496 -0.400638 -0.348219 + ----------------------------------------------------------------------------------- + total drift: -14.883787 7.108322 10.927488 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -1045.84823460 eV + + energy without entropy= -1045.81232010 energy(sigma->0) = -1045.83027735 + + d Force = 0.4755460E+00[-0.200E+00, 0.115E+01] d Energy =-0.9276825E+01 0.975E+01 + d Force = 0.6383762E+02[ 0.583E+02, 0.694E+02] d Ewald = 0.6380130E+02 0.363E-01 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 4.0941: real time 4.0959 + + +-------------------------------------------------------------------------------------------------------- + + + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0272: real time 0.0692 + FEWALD: cpu time 0.0044: real time 0.0044 + + real space projection operators: + total allocation : 64552.38 KBytes + max/ min on nodes : 4803.56 3699.12 + + ORTHCH: cpu time 0.2125: real time 0.2125 + LOOP+: cpu time 1318.7833: real time 1320.1432 + + +--------------------------------------- Ionic step 6 ------------------------------------------- + + + + +--------------------------------------- Iteration 6( 1) --------------------------------------- + + + POTLOK: cpu time 0.2684: real time 0.2684 + SETDIJ: cpu time 3.8224: real time 3.8244 + EDDAV: cpu time 26.8171: real time 26.8347 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.9881: real time 31.0077 + + eigenvalue-minimisations : 2520 + total energy-change (2. order) : 0.7021170E+03 (-0.1647853E+04) + number of electron 761.9999982 magnetization -0.0000006 + augmentation part -5.4582630 magnetization -0.2658640 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53735.45320983 + -Hartree energ DENC = -11950.04750530 + -exchange EXHF = 2027.44047650 + -V(xc)+E(xc) XCENC = 1526.16485327 + PAW double counting = 64226.71000810 -63694.36712727 + entropy T*S EENTRO = -0.04705173 + eigenvalues EBANDS = -4161.55496625 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -467.04156450 eV + + energy without entropy = -466.99451277 energy(sigma->0) = -467.01803863 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 2) --------------------------------------- + + + POTLOK: cpu time 0.2792: real time 0.2963 + SETDIJ: cpu time 3.7992: real time 3.8011 + EDDAV: cpu time 27.5111: real time 27.5300 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.6691: real time 31.7070 + + eigenvalue-minimisations : 3128 + total energy-change (2. order) :-0.5075121E+03 (-0.5487931E+03) + number of electron 761.9999992 magnetization 0.0000003 + augmentation part -1.9288735 magnetization -0.1728800 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53735.45320983 + -Hartree energ DENC = -11637.49463861 + -exchange EXHF = 1999.86702078 + -V(xc)+E(xc) XCENC = 1514.33264176 + PAW double counting = 66252.14709649 -65720.12772799 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4941.93780485 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -974.55366425 eV + + energy without entropy = -974.55366425 energy(sigma->0) = -974.55366425 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 3) --------------------------------------- + + + POTLOK: cpu time 0.2801: real time 0.2963 + SETDIJ: cpu time 3.7622: real time 3.7639 + EDDAV: cpu time 26.6674: real time 26.6869 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.7897: real time 30.8273 + + eigenvalue-minimisations : 2496 + total energy-change (2. order) :-0.1106820E+03 (-0.5133726E+03) + number of electron 761.9999997 magnetization -0.0000004 + augmentation part 1.9514160 magnetization -0.6169509 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53735.45320983 + -Hartree energ DENC = -12014.35955203 + -exchange EXHF = 2079.58131182 + -V(xc)+E(xc) XCENC = 1528.20894639 + PAW double counting = 67274.86380951 -66772.76784847 + entropy T*S EENTRO = -0.06780947 + eigenvalues EBANDS = -4739.35426788 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1085.23566197 eV + + energy without entropy = -1085.16785250 energy(sigma->0) = -1085.20175724 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 4) --------------------------------------- + + + POTLOK: cpu time 0.2821: real time 0.2955 + SETDIJ: cpu time 3.8033: real time 3.8052 + EDDAV: cpu time 27.3347: real time 27.3539 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0796: real time 0.0796 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.5021: real time 31.5366 + + eigenvalue-minimisations : 3040 + total energy-change (2. order) : 0.5520859E+02 (-0.3070378E+03) + number of electron 762.0000001 magnetization 0.0000000 + augmentation part -2.0647188 magnetization -0.5687073 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53735.45320983 + -Hartree energ DENC = -12090.88821573 + -exchange EXHF = 2057.63060487 + -V(xc)+E(xc) XCENC = 1533.11289902 + PAW double counting = 66611.95404741 -66107.69962604 + entropy T*S EENTRO = -0.10563250 + eigenvalues EBANDS = -4592.69090075 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1030.02707557 eV + + energy without entropy = -1029.92144307 energy(sigma->0) = -1029.97425932 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 5) --------------------------------------- + + + POTLOK: cpu time 0.2816: real time 0.2956 + SETDIJ: cpu time 3.8087: real time 3.8101 + EDDAV: cpu time 27.5409: real time 27.5612 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0878: real time 0.0879 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.7217: real time 31.7574 + + eigenvalue-minimisations : 2728 + total energy-change (2. order) : 0.5409282E+02 (-0.7175240E+02) + number of electron 762.0000004 magnetization -0.0000002 + augmentation part -11.7923615 magnetization -0.0452797 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53735.45320983 + -Hartree energ DENC = -12083.03620904 + -exchange EXHF = 2046.73905995 + -V(xc)+E(xc) XCENC = 1533.17717677 + PAW double counting = 66391.53627696 -65866.15174246 + entropy T*S EENTRO = -0.02945192 + eigenvalues EBANDS = -4556.82911528 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -975.93425685 eV + + energy without entropy = -975.90480493 energy(sigma->0) = -975.91953089 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 6) --------------------------------------- + + + POTLOK: cpu time 0.2959: real time 0.2961 + SETDIJ: cpu time 3.7082: real time 3.7103 + EDDAV: cpu time 27.4893: real time 27.5090 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0777: real time 0.0786 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.5736: real time 31.5963 + + eigenvalue-minimisations : 3136 + total energy-change (2. order) :-0.3717000E+01 (-0.4611070E+02) + number of electron 762.0000007 magnetization -0.0000002 + augmentation part -9.6662063 magnetization -0.2034956 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53735.45320983 + -Hartree energ DENC = -12094.65702137 + -exchange EXHF = 2081.66267642 + -V(xc)+E(xc) XCENC = 1537.68604624 + PAW double counting = 66289.57272873 -65735.77506531 + entropy T*S EENTRO = -0.00076607 + eigenvalues EBANDS = -4616.79960358 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -979.65125678 eV + + energy without entropy = -979.65049071 energy(sigma->0) = -979.65087374 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 7) --------------------------------------- + + + POTLOK: cpu time 0.2788: real time 0.2953 + SETDIJ: cpu time 3.8045: real time 3.8063 + EDDAV: cpu time 27.2963: real time 27.3160 + DOS: cpu time 0.0016: real time 0.0015 + CHARGE: cpu time 0.0788: real time 0.0788 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.4608: real time 31.4988 + + eigenvalue-minimisations : 2968 + total energy-change (2. order) :-0.5478049E+01 (-0.1273606E+03) + number of electron 762.0000007 magnetization -0.0000001 + augmentation part -8.8985134 magnetization -0.4240472 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53735.45320983 + -Hartree energ DENC = -12039.63797442 + -exchange EXHF = 2064.43606369 + -V(xc)+E(xc) XCENC = 1536.74406178 + PAW double counting = 66094.30504284 -65540.90510449 + entropy T*S EENTRO = -0.07183934 + eigenvalues EBANDS = -4658.65930444 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -985.12930621 eV + + energy without entropy = -985.05746688 energy(sigma->0) = -985.09338654 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 8) --------------------------------------- + + + POTLOK: cpu time 0.2827: real time 0.2951 + SETDIJ: cpu time 3.6984: real time 3.7002 + EDDAV: cpu time 27.5035: real time 27.5230 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0801: real time 0.0801 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.5671: real time 31.6009 + + eigenvalue-minimisations : 2768 + total energy-change (2. order) :-0.4354402E+01 (-0.5785659E+02) + number of electron 762.0000007 magnetization -0.0000000 + augmentation part -11.1786842 magnetization -0.1587495 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53735.45320983 + -Hartree energ DENC = -12020.36218973 + -exchange EXHF = 2050.90236184 + -V(xc)+E(xc) XCENC = 1533.68490443 + PAW double counting = 65853.62018296 -65295.83405249 + entropy T*S EENTRO = -0.05444730 + eigenvalues EBANDS = -4670.10021562 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -989.48370776 eV + + energy without entropy = -989.42926046 energy(sigma->0) = -989.45648411 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 9) --------------------------------------- + + + POTLOK: cpu time 0.2816: real time 0.2951 + SETDIJ: cpu time 3.7233: real time 3.7250 + EDDAV: cpu time 28.0819: real time 28.0996 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.1670: real time 32.2000 + + eigenvalue-minimisations : 3088 + total energy-change (2. order) : 0.8001362E+01 (-0.1813543E+02) + number of electron 762.0000006 magnetization -0.0000001 + augmentation part -12.9697681 magnetization -0.0477343 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53735.45320983 + -Hartree energ DENC = -12028.26960645 + -exchange EXHF = 2063.52778214 + -V(xc)+E(xc) XCENC = 1534.24947500 + PAW double counting = 65693.57822214 -65123.15494451 + entropy T*S EENTRO = -0.04454066 + eigenvalues EBANDS = -4680.02848192 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -981.48234610 eV + + energy without entropy = -981.43780544 energy(sigma->0) = -981.46007577 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 10) --------------------------------------- + + + POTLOK: cpu time 0.2820: real time 0.2976 + SETDIJ: cpu time 3.7018: real time 3.7035 + EDDAV: cpu time 28.2100: real time 28.2297 + DOS: cpu time 0.0016: real time 0.0015 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.2740: real time 32.3109 + + eigenvalue-minimisations : 3360 + total energy-change (2. order) :-0.9010760E+01 (-0.2845614E+02) + number of electron 762.0000007 magnetization -0.0000001 + augmentation part -5.3258702 magnetization -0.1532686 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53735.45320983 + -Hartree energ DENC = -12072.46165743 + -exchange EXHF = 2079.61800876 + -V(xc)+E(xc) XCENC = 1537.84042305 + PAW double counting = 65438.18313855 -64857.11740782 + entropy T*S EENTRO = -0.00550181 + eigenvalues EBANDS = -4675.20985791 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -990.49310644 eV + + energy without entropy = -990.48760463 energy(sigma->0) = -990.49035554 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 11) --------------------------------------- + + + POTLOK: cpu time 0.2944: real time 0.2946 + SETDIJ: cpu time 3.7544: real time 3.7564 + EDDAV: cpu time 27.2667: real time 27.2868 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0791: real time 0.0791 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.3971: real time 31.4193 + + eigenvalue-minimisations : 2936 + total energy-change (2. order) :-0.1867510E+03 (-0.7933805E+03) + number of electron 762.0000007 magnetization 0.0000001 + augmentation part 0.9565034 magnetization 0.6043535 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53735.45320983 + -Hartree energ DENC = -12057.24109572 + -exchange EXHF = 2055.12953714 + -V(xc)+E(xc) XCENC = 1536.52865180 + PAW double counting = 65540.18931537 -65014.31587182 + entropy T*S EENTRO = -0.04305194 + eigenvalues EBANDS = -4796.15136898 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1177.24413598 eV + + energy without entropy = -1177.20108404 energy(sigma->0) = -1177.22261001 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 12) --------------------------------------- + + + POTLOK: cpu time 0.2806: real time 0.2962 + SETDIJ: cpu time 3.8056: real time 3.8075 + EDDAV: cpu time 27.3505: real time 27.3691 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0779: real time 0.0779 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.5169: real time 31.5532 + + eigenvalue-minimisations : 2688 + total energy-change (2. order) : 0.1562538E+03 (-0.1601716E+03) + number of electron 762.0000008 magnetization 0.0000000 + augmentation part -13.0688996 magnetization 0.4419441 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53735.45320983 + -Hartree energ DENC = -12082.23614555 + -exchange EXHF = 2022.03483323 + -V(xc)+E(xc) XCENC = 1528.30412432 + PAW double counting = 65382.03086430 -64854.40296273 + entropy T*S EENTRO = -0.06848433 + eigenvalues EBANDS = -4575.31228435 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.99030693 eV + + energy without entropy = -1020.92182260 energy(sigma->0) = -1020.95606477 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 13) --------------------------------------- + + + POTLOK: cpu time 0.2961: real time 0.2962 + SETDIJ: cpu time 3.7815: real time 3.7836 + EDDAV: cpu time 27.8641: real time 27.8847 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0782: real time 0.0782 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.0224: real time 32.0452 + + eigenvalue-minimisations : 3048 + total energy-change (2. order) : 0.3200283E+02 (-0.4363642E+02) + number of electron 762.0000007 magnetization 0.0000000 + augmentation part -14.1771458 magnetization 0.0097116 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53735.45320983 + -Hartree energ DENC = -12083.90016842 + -exchange EXHF = 2077.70974915 + -V(xc)+E(xc) XCENC = 1533.44393943 + PAW double counting = 65619.56750039 -65058.60328859 + entropy T*S EENTRO = -0.01186635 + eigenvalues EBANDS = -4635.85308642 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -988.98747264 eV + + energy without entropy = -988.97560629 energy(sigma->0) = -988.98153947 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 14) --------------------------------------- + + + POTLOK: cpu time 0.2788: real time 0.2950 + SETDIJ: cpu time 3.7011: real time 3.7030 + EDDAV: cpu time 27.6042: real time 27.6243 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0768: real time 0.0768 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.6634: real time 31.7017 + + eigenvalue-minimisations : 3192 + total energy-change (2. order) :-0.1051872E+02 (-0.4229244E+02) + number of electron 762.0000008 magnetization -0.0000004 + augmentation part -4.9033894 magnetization -0.0005477 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53735.45320983 + -Hartree energ DENC = -12121.50875556 + -exchange EXHF = 2090.79156772 + -V(xc)+E(xc) XCENC = 1540.11090132 + PAW double counting = 65391.36631809 -64810.83609313 + entropy T*S EENTRO = -0.00253713 + eigenvalues EBANDS = -4648.08733813 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -999.50618865 eV + + energy without entropy = -999.50365152 energy(sigma->0) = -999.50492008 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 15) --------------------------------------- + + + POTLOK: cpu time 0.2804: real time 0.2966 + SETDIJ: cpu time 3.7431: real time 3.7450 + EDDAV: cpu time 26.9244: real time 26.9437 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0805: real time 0.0805 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.0309: real time 31.0683 + + eigenvalue-minimisations : 2720 + total energy-change (2. order) :-0.1748956E+03 (-0.8288078E+03) + number of electron 762.0000008 magnetization 0.0000001 + augmentation part 2.0723055 magnetization 0.0649074 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53735.45320983 + -Hartree energ DENC = -12046.39176775 + -exchange EXHF = 2045.30608822 + -V(xc)+E(xc) XCENC = 1535.86185717 + PAW double counting = 65489.92901684 -64972.46397112 + entropy T*S EENTRO = -0.07476616 + eigenvalues EBANDS = -4785.22801638 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1174.40181102 eV + + energy without entropy = -1174.32704486 energy(sigma->0) = -1174.36442794 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 16) --------------------------------------- + + + POTLOK: cpu time 0.2799: real time 0.2964 + SETDIJ: cpu time 3.8031: real time 3.8051 + EDDAV: cpu time 27.4140: real time 27.4328 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0773: real time 0.0773 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.5765: real time 31.6139 + + eigenvalue-minimisations : 2664 + total energy-change (2. order) : 0.1801009E+03 (-0.1282900E+03) + number of electron 762.0000008 magnetization -0.0000002 + augmentation part -12.4284918 magnetization -0.2088474 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53735.45320983 + -Hartree energ DENC = -12040.07224980 + -exchange EXHF = 2009.28708646 + -V(xc)+E(xc) XCENC = 1525.32141364 + PAW double counting = 65123.51531546 -64601.52545713 + entropy T*S EENTRO = -0.03298778 + eigenvalues EBANDS = -4569.45382782 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -994.30095880 eV + + energy without entropy = -994.26797103 energy(sigma->0) = -994.28446492 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 17) --------------------------------------- + + + POTLOK: cpu time 0.2780: real time 0.2959 + SETDIJ: cpu time 3.7941: real time 3.7960 + EDDAV: cpu time 27.4401: real time 27.4588 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0785: real time 0.0785 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.5931: real time 31.6316 + + eigenvalue-minimisations : 2952 + total energy-change (2. order) : 0.1943636E+02 (-0.6693036E+02) + number of electron 762.0000007 magnetization 0.0000001 + augmentation part -14.6710352 magnetization -0.0130664 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53735.45320983 + -Hartree energ DENC = -12046.58097967 + -exchange EXHF = 2072.55154350 + -V(xc)+E(xc) XCENC = 1530.59560106 + PAW double counting = 65522.62423380 -64964.93571060 + entropy T*S EENTRO = -0.00221420 + eigenvalues EBANDS = -4647.77682101 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -974.86459896 eV + + energy without entropy = -974.86238476 energy(sigma->0) = -974.86349186 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 18) --------------------------------------- + + + POTLOK: cpu time 0.2958: real time 0.2964 + SETDIJ: cpu time 3.7123: real time 3.7136 + EDDAV: cpu time 28.0040: real time 28.0239 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0769: real time 0.0769 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.0912: real time 32.1130 + + eigenvalue-minimisations : 3168 + total energy-change (2. order) :-0.2856467E+02 (-0.4680239E+02) + number of electron 762.0000008 magnetization 0.0000002 + augmentation part -4.4377270 magnetization -0.1125475 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53735.45320983 + -Hartree energ DENC = -12124.43423974 + -exchange EXHF = 2099.63292363 + -V(xc)+E(xc) XCENC = 1540.60884025 + PAW double counting = 65302.11548914 -64722.70892252 + entropy T*S EENTRO = -0.00000007 + eigenvalues EBANDS = -4657.30310467 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1003.42926581 eV + + energy without entropy = -1003.42926574 energy(sigma->0) = -1003.42926578 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 19) --------------------------------------- + + + POTLOK: cpu time 0.2811: real time 0.2956 + SETDIJ: cpu time 3.7468: real time 3.7483 + EDDAV: cpu time 26.7957: real time 26.8149 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0786: real time 0.0786 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.9048: real time 30.9400 + + eigenvalue-minimisations : 2672 + total energy-change (2. order) :-0.1617596E+03 (-0.8624277E+03) + number of electron 762.0000007 magnetization 0.0000002 + augmentation part 5.4317837 magnetization 0.3436694 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53735.45320983 + -Hartree energ DENC = -12054.57644386 + -exchange EXHF = 2044.07085313 + -V(xc)+E(xc) XCENC = 1536.09979490 + PAW double counting = 65402.37878022 -64889.90312792 + entropy T*S EENTRO = -0.04829869 + eigenvalues EBANDS = -4761.87015522 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1165.18884928 eV + + energy without entropy = -1165.14055059 energy(sigma->0) = -1165.16469993 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 20) --------------------------------------- + + + POTLOK: cpu time 0.2788: real time 0.2935 + SETDIJ: cpu time 3.8307: real time 3.8323 + EDDAV: cpu time 27.1223: real time 27.1424 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0788: real time 0.0788 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.3130: real time 31.3493 + + eigenvalue-minimisations : 2552 + total energy-change (2. order) : 0.1624590E+03 (-0.2683062E+03) + number of electron 762.0000008 magnetization 0.0000002 + augmentation part -10.5024527 magnetization 1.0799520 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53735.45320983 + -Hartree energ DENC = -12069.39752493 + -exchange EXHF = 1998.33210330 + -V(xc)+E(xc) XCENC = 1523.83652321 + PAW double counting = 65064.55990164 -64560.10099707 + entropy T*S EENTRO = -0.04819677 + eigenvalues EBANDS = -4518.57141036 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1002.72985282 eV + + energy without entropy = -1002.68165605 energy(sigma->0) = -1002.70575443 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 21) --------------------------------------- + + + POTLOK: cpu time 0.2813: real time 0.2961 + SETDIJ: cpu time 3.7861: real time 3.7881 + EDDAV: cpu time 27.7898: real time 27.8085 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0770: real time 0.0770 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.9363: real time 31.9717 + + eigenvalue-minimisations : 3144 + total energy-change (2. order) : 0.1310483E+02 (-0.1011095E+03) + number of electron 762.0000007 magnetization 0.0000001 + augmentation part -14.1356052 magnetization 0.3060807 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53735.45320983 + -Hartree energ DENC = -12021.44367654 + -exchange EXHF = 2056.24989677 + -V(xc)+E(xc) XCENC = 1527.35213892 + PAW double counting = 65440.97794695 -64895.16647710 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4656.25459746 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -989.62502029 eV + + energy without entropy = -989.62502029 energy(sigma->0) = -989.62502029 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 22) --------------------------------------- + + + POTLOK: cpu time 0.2799: real time 0.2965 + SETDIJ: cpu time 3.7003: real time 3.7020 + EDDAV: cpu time 27.1588: real time 27.1776 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0769: real time 0.0769 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.2180: real time 31.2552 + + eigenvalue-minimisations : 2936 + total energy-change (2. order) : 0.1901571E+02 (-0.3070979E+02) + number of electron 762.0000007 magnetization 0.0000001 + augmentation part -12.1504935 magnetization 0.7530241 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53735.45320983 + -Hartree energ DENC = -12126.98924994 + -exchange EXHF = 2107.42927870 + -V(xc)+E(xc) XCENC = 1540.87426167 + PAW double counting = 65261.65057259 -64690.22633034 + entropy T*S EENTRO = -0.00085358 + eigenvalues EBANDS = -4622.00673988 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -970.60931261 eV + + energy without entropy = -970.60845903 energy(sigma->0) = -970.60888582 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 23) --------------------------------------- + + + POTLOK: cpu time 0.2962: real time 0.2963 + SETDIJ: cpu time 3.6987: real time 3.7005 + EDDAV: cpu time 27.5108: real time 27.5297 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0765: real time 0.0765 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.5846: real time 31.6055 + + eigenvalue-minimisations : 3224 + total energy-change (2. order) :-0.6087982E+01 (-0.2229722E+02) + number of electron 762.0000007 magnetization 0.0000001 + augmentation part -10.7914353 magnetization 0.5094439 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53735.45320983 + -Hartree energ DENC = -12063.65223259 + -exchange EXHF = 2069.86542569 + -V(xc)+E(xc) XCENC = 1540.01205307 + PAW double counting = 64881.58333865 -64306.05005100 + entropy T*S EENTRO = -0.03612959 + eigenvalues EBANDS = -4657.07944714 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -976.69729475 eV + + energy without entropy = -976.66116516 energy(sigma->0) = -976.67922995 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 24) --------------------------------------- + + + POTLOK: cpu time 0.2835: real time 0.2967 + SETDIJ: cpu time 3.6966: real time 3.6981 + EDDAV: cpu time 26.7132: real time 26.7331 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0807: real time 0.0807 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.7764: real time 30.8111 + + eigenvalue-minimisations : 2608 + total energy-change (2. order) : 0.2030435E+01 (-0.2015835E+02) + number of electron 762.0000007 magnetization 0.0000001 + augmentation part -13.0844683 magnetization 0.2838089 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53735.45320983 + -Hartree energ DENC = -12001.52456437 + -exchange EXHF = 2047.47354110 + -V(xc)+E(xc) XCENC = 1533.64248103 + PAW double counting = 64801.13424021 -64226.01430531 + entropy T*S EENTRO = -0.06005825 + eigenvalues EBANDS = -4687.97794261 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -974.66686005 eV + + energy without entropy = -974.60680179 energy(sigma->0) = -974.63683092 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 25) --------------------------------------- + + + POTLOK: cpu time 0.2960: real time 0.2970 + SETDIJ: cpu time 3.7002: real time 3.7016 + EDDAV: cpu time 28.3265: real time 28.3475 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0764: real time 0.0764 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.4015: real time 32.4248 + + eigenvalue-minimisations : 3200 + total energy-change (2. order) :-0.6413661E+01 (-0.1155153E+02) + number of electron 762.0000007 magnetization 0.0000001 + augmentation part -12.0732721 magnetization 0.2720996 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53735.45320983 + -Hartree energ DENC = -12003.73430842 + -exchange EXHF = 2065.03584877 + -V(xc)+E(xc) XCENC = 1533.65669944 + PAW double counting = 64888.30214116 -64305.20771749 + entropy T*S EENTRO = -0.00265011 + eigenvalues EBANDS = -4717.79028288 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -981.08052136 eV + + energy without entropy = -981.07787125 energy(sigma->0) = -981.07919631 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 26) --------------------------------------- + + + POTLOK: cpu time 0.2785: real time 0.2959 + SETDIJ: cpu time 3.7925: real time 3.7944 + EDDAV: cpu time 27.1928: real time 27.2113 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0784: real time 0.0784 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.3448: real time 31.3827 + + eigenvalue-minimisations : 3000 + total energy-change (2. order) :-0.2754039E+01 (-0.8026366E+02) + number of electron 762.0000007 magnetization 0.0000001 + augmentation part -11.9385191 magnetization 0.6097533 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53735.45320983 + -Hartree energ DENC = -12021.27020926 + -exchange EXHF = 2079.34713833 + -V(xc)+E(xc) XCENC = 1537.07426902 + PAW double counting = 64804.54517133 -64226.20266645 + entropy T*S EENTRO = -0.07533084 + eigenvalues EBANDS = -4715.91268015 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -983.83455987 eV + + energy without entropy = -983.75922903 energy(sigma->0) = -983.79689445 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 27) --------------------------------------- + + + POTLOK: cpu time 0.2797: real time 0.2959 + SETDIJ: cpu time 3.7044: real time 3.7063 + EDDAV: cpu time 27.4129: real time 27.4330 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.4771: real time 31.5152 + + eigenvalue-minimisations : 2640 + total energy-change (2. order) :-0.3501486E+01 (-0.1912218E+02) + number of electron 762.0000007 magnetization 0.0000000 + augmentation part -12.2828521 magnetization 0.5745395 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53735.45320983 + -Hartree energ DENC = -12038.10412799 + -exchange EXHF = 2064.34594072 + -V(xc)+E(xc) XCENC = 1536.16971901 + PAW double counting = 64789.54139098 -64207.18772636 + entropy T*S EENTRO = -0.05068254 + eigenvalues EBANDS = -4690.71030787 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -987.33604589 eV + + energy without entropy = -987.28536335 energy(sigma->0) = -987.31070462 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 28) --------------------------------------- + + + POTLOK: cpu time 0.2803: real time 0.2951 + SETDIJ: cpu time 3.7011: real time 3.7030 + EDDAV: cpu time 26.8539: real time 26.8718 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0796: real time 0.0801 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.9174: real time 30.9523 + + eigenvalue-minimisations : 2688 + total energy-change (2. order) : 0.1232858E+02 (-0.2164260E+02) + number of electron 762.0000007 magnetization 0.0000001 + augmentation part -13.4864845 magnetization 0.3695632 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53735.45320983 + -Hartree energ DENC = -12055.06575419 + -exchange EXHF = 2067.10120918 + -V(xc)+E(xc) XCENC = 1535.84736845 + PAW double counting = 64866.14599409 -64282.23223083 + entropy T*S EENTRO = -0.04911304 + eigenvalues EBANDS = -4665.41468485 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -975.00746302 eV + + energy without entropy = -974.95834997 energy(sigma->0) = -974.98290650 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 29) --------------------------------------- + + + POTLOK: cpu time 0.2951: real time 0.2952 + SETDIJ: cpu time 3.6978: real time 3.6997 + EDDAV: cpu time 28.1531: real time 28.1724 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.2250: real time 32.2464 + + eigenvalue-minimisations : 3224 + total energy-change (2. order) :-0.1938363E+02 (-0.2470014E+02) + number of electron 762.0000007 magnetization -0.0000004 + augmentation part -6.1502927 magnetization 0.1363864 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53735.45320983 + -Hartree energ DENC = -12065.65195851 + -exchange EXHF = 2070.57903741 + -V(xc)+E(xc) XCENC = 1536.37538270 + PAW double counting = 64886.77922123 -64297.45980914 + entropy T*S EENTRO = -0.00924577 + eigenvalues EBANDS = -4683.66347383 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -994.39109776 eV + + energy without entropy = -994.38185199 energy(sigma->0) = -994.38647487 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 30) --------------------------------------- + + + POTLOK: cpu time 0.2963: real time 0.2965 + SETDIJ: cpu time 3.7536: real time 3.7553 + EDDAV: cpu time 26.8569: real time 26.8760 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0795: real time 0.0795 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.9890: real time 31.0099 + + eigenvalue-minimisations : 2776 + total energy-change (2. order) :-0.1797074E+03 (-0.8393753E+03) + number of electron 762.0000007 magnetization -0.0000000 + augmentation part 2.1465857 magnetization -0.1402000 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53735.45320983 + -Hartree energ DENC = -12074.09333950 + -exchange EXHF = 2058.09197864 + -V(xc)+E(xc) XCENC = 1536.14224606 + PAW double counting = 65197.42381738 -64666.00830647 + entropy T*S EENTRO = -0.12423444 + eigenvalues EBANDS = -4784.19035988 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1174.09845005 eV + + energy without entropy = -1173.97421561 energy(sigma->0) = -1174.03633283 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 31) --------------------------------------- + + + POTLOK: cpu time 0.2797: real time 0.2969 + SETDIJ: cpu time 3.7976: real time 3.7995 + EDDAV: cpu time 27.5844: real time 27.6039 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0788: real time 0.0788 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.7426: real time 31.7813 + + eigenvalue-minimisations : 2616 + total energy-change (2. order) : 0.1545073E+03 (-0.1387481E+03) + number of electron 762.0000007 magnetization -0.0000003 + augmentation part -13.8854884 magnetization -0.1343629 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53735.45320983 + -Hartree energ DENC = -12087.95440710 + -exchange EXHF = 2012.98722579 + -V(xc)+E(xc) XCENC = 1526.78960802 + PAW double counting = 65110.01743229 -64580.03678667 + entropy T*S EENTRO = -0.01985713 + eigenvalues EBANDS = -4560.03415223 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.59118887 eV + + energy without entropy = -1019.57133174 energy(sigma->0) = -1019.58126030 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 32) --------------------------------------- + + + POTLOK: cpu time 0.2969: real time 0.2970 + SETDIJ: cpu time 3.7817: real time 3.7836 + EDDAV: cpu time 26.9232: real time 26.9421 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0785: real time 0.0785 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.0825: real time 31.1035 + + eigenvalue-minimisations : 2776 + total energy-change (2. order) : 0.3190981E+02 (-0.3795481E+02) + number of electron 762.0000006 magnetization 0.0000000 + augmentation part -15.2820469 magnetization -0.0914877 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53735.45320983 + -Hartree energ DENC = -12086.73664268 + -exchange EXHF = 2081.31873101 + -V(xc)+E(xc) XCENC = 1532.91212156 + PAW double counting = 65451.83336044 -64888.17451042 + entropy T*S EENTRO = -0.00000645 + eigenvalues EBANDS = -4637.49418462 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -987.68138300 eV + + energy without entropy = -987.68137656 energy(sigma->0) = -987.68137978 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 33) --------------------------------------- + + + POTLOK: cpu time 0.2794: real time 0.2958 + SETDIJ: cpu time 3.6939: real time 3.6958 + EDDAV: cpu time 27.5569: real time 27.5764 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.6092: real time 31.6470 + + eigenvalue-minimisations : 3104 + total energy-change (2. order) :-0.1151382E+02 (-0.4309849E+02) + number of electron 762.0000009 magnetization -0.0000004 + augmentation part -5.0044649 magnetization 0.0255098 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53735.45320983 + -Hartree energ DENC = -12130.71376102 + -exchange EXHF = 2096.65848065 + -V(xc)+E(xc) XCENC = 1540.73217831 + PAW double counting = 65255.02066105 -64670.78543732 + entropy T*S EENTRO = -0.00146096 + eigenvalues EBANDS = -4648.76560715 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -999.19519828 eV + + energy without entropy = -999.19373732 energy(sigma->0) = -999.19446780 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 34) --------------------------------------- + + + POTLOK: cpu time 0.2801: real time 0.2955 + SETDIJ: cpu time 3.7356: real time 3.7368 + EDDAV: cpu time 26.6834: real time 26.7045 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0937: real time 0.0937 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.7954: real time 30.8331 + + eigenvalue-minimisations : 2664 + total energy-change (2. order) :-0.1827995E+03 (-0.8447275E+03) + number of electron 762.0000009 magnetization -0.0000001 + augmentation part 1.7478529 magnetization -0.3572662 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53735.45320983 + -Hartree energ DENC = -12063.58873786 + -exchange EXHF = 2046.44703197 + -V(xc)+E(xc) XCENC = 1535.94857064 + PAW double counting = 65397.70742267 -64880.50867162 + entropy T*S EENTRO = -0.07120597 + eigenvalues EBANDS = -4776.58880753 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1181.99464955 eV + + energy without entropy = -1181.92344357 energy(sigma->0) = -1181.95904656 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 35) --------------------------------------- + + + POTLOK: cpu time 0.2832: real time 0.2944 + SETDIJ: cpu time 3.8083: real time 3.8103 + EDDAV: cpu time 27.1108: real time 27.1306 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0786: real time 0.0786 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.2832: real time 31.3162 + + eigenvalue-minimisations : 2616 + total energy-change (2. order) : 0.1734609E+03 (-0.1094290E+03) + number of electron 762.0000008 magnetization -0.0000000 + augmentation part -14.1103315 magnetization -0.1538950 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53735.45320983 + -Hartree energ DENC = -12044.09170469 + -exchange EXHF = 2009.93803779 + -V(xc)+E(xc) XCENC = 1525.34606432 + PAW double counting = 65060.25316614 -64536.74408105 + entropy T*S EENTRO = -0.00878280 + eigenvalues EBANDS = -4581.88615595 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1008.53370808 eV + + energy without entropy = -1008.52492528 energy(sigma->0) = -1008.52931668 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 36) --------------------------------------- + + + POTLOK: cpu time 0.2802: real time 0.2957 + SETDIJ: cpu time 3.7880: real time 3.7899 + EDDAV: cpu time 27.4958: real time 27.5152 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0821: real time 0.0821 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.6481: real time 31.6849 + + eigenvalue-minimisations : 2944 + total energy-change (2. order) : 0.2750517E+02 (-0.5090131E+02) + number of electron 762.0000007 magnetization 0.0000000 + augmentation part -15.3788172 magnetization -0.0509506 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53735.45320983 + -Hartree energ DENC = -12033.72468811 + -exchange EXHF = 2077.58412859 + -V(xc)+E(xc) XCENC = 1531.16432812 + PAW double counting = 65374.55376600 -64811.70298997 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4677.56283309 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -981.02854028 eV + + energy without entropy = -981.02854028 energy(sigma->0) = -981.02854028 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 37) --------------------------------------- + + + POTLOK: cpu time 0.2988: real time 0.2989 + SETDIJ: cpu time 3.6999: real time 3.7017 + EDDAV: cpu time 27.0445: real time 27.0620 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.1229: real time 31.1422 + + eigenvalue-minimisations : 2944 + total energy-change (2. order) :-0.1856694E+02 (-0.3387666E+02) + number of electron 762.0000009 magnetization 0.0000000 + augmentation part -5.0368900 magnetization 0.0012325 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53735.45320983 + -Hartree energ DENC = -12109.64278102 + -exchange EXHF = 2100.42757333 + -V(xc)+E(xc) XCENC = 1540.60233328 + PAW double counting = 65168.79363267 -64585.14772015 + entropy T*S EENTRO = -0.00000004 + eigenvalues EBANDS = -4673.28826298 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -999.59547674 eV + + energy without entropy = -999.59547670 energy(sigma->0) = -999.59547672 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 38) --------------------------------------- + + + POTLOK: cpu time 0.2812: real time 0.2952 + SETDIJ: cpu time 3.7520: real time 3.7533 + EDDAV: cpu time 26.9427: real time 26.9605 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 31.0562: real time 31.0894 + + eigenvalue-minimisations : 2800 + total energy-change (2. order) :-0.1975590E+03 (-0.8565514E+03) + number of electron 762.0000010 magnetization -0.0000008 + augmentation part 2.9549356 magnetization 0.5513953 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + 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0.0795: real time 0.0795 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.2120: real time 31.2474 + + eigenvalue-minimisations : 2600 + total energy-change (2. order) : 0.1367266E+03 (-0.3330025E+03) + number of electron 762.0000008 magnetization 0.0000003 + augmentation part -6.9061894 magnetization 0.1725350 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53735.45320983 + -Hartree energ DENC = -12112.83088332 + -exchange EXHF = 2017.97258119 + -V(xc)+E(xc) XCENC = 1527.36985556 + PAW double counting = 65213.71683979 -64702.86931522 + entropy T*S EENTRO = -0.06796446 + eigenvalues EBANDS = -4562.37877783 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1060.42791613 eV + + energy without entropy = -1060.35995167 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1.277429 -1.172704 + 4.02183 9.45636 6.75934 -0.046664 -0.298664 0.253735 + 1.16813 4.13088 9.35307 0.518061 -0.046441 -0.140562 + 4.18417 6.70222 9.66997 -0.945244 0.425273 -1.679423 + 6.69443 9.76313 9.33909 0.028307 -1.411006 -0.701458 + 1.53630 9.53836 9.44090 -0.295025 -0.521096 -0.556994 + ----------------------------------------------------------------------------------- + total drift: 1.253739 -0.313441 3.648047 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -1000.57275508 eV + + energy without entropy= -1000.54607915 energy(sigma->0) = -1000.55941712 + + d Force = 0.3130451E+02[-0.446E+02, 0.107E+03] d Energy =-0.4527548E+02 0.766E+02 + d Force =-0.6000022E+03[-0.172E+04, 0.515E+03] d Ewald =-0.6072226E+03 0.722E+01 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9723: real time 3.9742 + + +-------------------------------------------------------------------------------------------------------- + + + Conjugate gradient step on ions: + trial-energy change: 45.275480 1 .order -31.304514 -107.246158 44.637131 + (g-gl).g = 0.114E+03 g.g = 0.125E+03 gl.gl = 0.118E+04 + g(Force) = 0.125E+03 g(Stress)= 0.000E+00 ortho = 0.107E+02 + gamma = 0.09698 + trial = 0.85301 + opt step = 0.60232 (harmonic = 0.60232) maximal distance =0.32555138 + next E = -1083.711974 (d E = -37.86374) + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0270: real time 0.1080 + FEWALD: cpu time 0.0046: real time 0.0046 + + real space projection operators: + total allocation : 64555.06 KBytes + max/ min on nodes : 4798.25 3676.50 + + ORTHCH: cpu time 0.2120: real time 0.2128 + LOOP+: cpu time 1326.0409: real time 1327.4650 + + +--------------------------------------- Ionic step 7 ------------------------------------------- + + + + +--------------------------------------- Iteration 7( 1) --------------------------------------- + + + POTLOK: cpu time 0.2677: real time 0.2677 + SETDIJ: cpu time 3.7220: real time 3.7240 + EDDAV: cpu time 26.6820: real time 26.6996 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0776: real time 0.0777 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.7515: real time 30.7712 + + eigenvalue-minimisations : 2344 + total energy-change (2. order) : 0.8543573E+02 (-0.2235543E+03) + number of electron 762.0000003 magnetization 0.0000003 + augmentation part -3.6634078 magnetization 0.2538401 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54143.72122206 + -Hartree energ DENC = -11760.50319703 + -exchange EXHF = 2091.52807200 + -V(xc)+E(xc) XCENC = 1537.22561122 + PAW double counting = 65307.73327201 -64737.21677861 + entropy T*S EENTRO = -0.00003205 + eigenvalues EBANDS = -4564.15087363 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -974.99219015 eV + + energy without entropy = -974.99215810 energy(sigma->0) = -974.99217413 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 2) --------------------------------------- + + + POTLOK: cpu time 0.2797: real time 0.2979 + SETDIJ: cpu time 3.7544: real time 3.7557 + EDDAV: cpu time 26.7803: real time 26.7997 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0793: real time 0.0793 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.8961: real time 30.9350 + + eigenvalue-minimisations : 2704 + total energy-change (2. order) :-0.2209694E+03 (-0.8577752E+03) + number of electron 761.9999998 magnetization -0.0000003 + augmentation part 1.3673619 magnetization 0.7094796 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54143.72122206 + -Hartree energ DENC = -11784.02833823 + -exchange EXHF = 2058.73059410 + -V(xc)+E(xc) XCENC = 1536.18323232 + PAW double counting = 65386.06307891 -64885.54901983 + entropy T*S EENTRO = -0.09610123 + eigenvalues EBANDS = -4657.65673370 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1195.96155173 eV + + energy without entropy = -1195.86545050 energy(sigma->0) = -1195.91350112 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 3) --------------------------------------- + + + POTLOK: cpu time 0.2814: real time 0.2954 + SETDIJ: cpu time 3.8101: real time 3.8113 + EDDAV: cpu time 27.2120: real time 27.2320 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0767: real time 0.0767 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.3823: real time 31.4175 + + eigenvalue-minimisations : 2712 + total energy-change (2. order) : 0.1772268E+03 (-0.1269420E+03) + number of electron 761.9999995 magnetization 0.0000002 + augmentation part -12.5528502 magnetization 0.3738450 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54143.72122206 + -Hartree energ DENC = -11750.98719487 + -exchange EXHF = 2020.02212585 + -V(xc)+E(xc) XCENC = 1528.23973473 + PAW double counting = 64586.78639409 -64071.56686065 + entropy T*S EENTRO = -0.00003150 + eigenvalues EBANDS = -4481.62064031 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.73473673 eV + + energy without entropy = -1018.73470523 energy(sigma->0) = -1018.73472098 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 4) --------------------------------------- + + + POTLOK: cpu time 0.2785: real time 0.2943 + SETDIJ: cpu time 3.7915: real time 3.7933 + EDDAV: cpu time 26.7294: real time 26.7483 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0782: real time 0.0782 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.8800: real time 30.9165 + + eigenvalue-minimisations : 2672 + total energy-change (2. order) : 0.2604169E+02 (-0.4755511E+02) + number of electron 761.9999992 magnetization -0.0000001 + augmentation part -14.9548321 magnetization 0.0100174 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54143.72122206 + -Hartree energ DENC = -11706.01298640 + -exchange EXHF = 2070.11392108 + -V(xc)+E(xc) XCENC = 1531.08209342 + PAW double counting = 64570.40666152 -64017.67032091 + entropy T*S EENTRO = -0.00000020 + eigenvalues EBANDS = -4591.00415498 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -992.69305052 eV + + energy without entropy = -992.69305033 energy(sigma->0) = -992.69305042 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 5) --------------------------------------- + + + POTLOK: cpu time 0.2815: real time 0.2959 + SETDIJ: cpu time 3.7076: real time 3.7095 + EDDAV: cpu time 27.5440: real time 27.5626 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0764: real time 0.0764 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 31.6121: real time 31.6470 + + eigenvalue-minimisations : 3280 + total energy-change (2. order) :-0.2041963E+02 (-0.4163664E+02) + number of electron 761.9999992 magnetization 0.0000001 + augmentation part -5.2204610 magnetization -0.0739724 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54143.72122206 + -Hartree energ DENC = -11719.17619866 + -exchange EXHF = 2087.82239954 + -V(xc)+E(xc) XCENC = 1537.08865061 + PAW double counting = 64191.30959432 -63614.43633850 + entropy T*S EENTRO = -0.01222932 + eigenvalues EBANDS = -4646.10028972 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.11267580 eV + + energy without entropy = -1013.10044648 energy(sigma->0) = -1013.10656114 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 6) --------------------------------------- + + + POTLOK: cpu time 0.2956: real time 0.2962 + SETDIJ: cpu time 3.7505: real time 3.7518 + EDDAV: cpu time 26.7361: real time 26.7541 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0784: real time 0.0784 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.8631: real time 30.8830 + + eigenvalue-minimisations : 2632 + total energy-change (2. order) :-0.1643202E+03 (-0.8521240E+03) + number of electron 761.9999992 magnetization -0.0000000 + augmentation part 3.1132629 magnetization 0.0599270 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54143.72122206 + -Hartree energ DENC = -11702.98344369 + -exchange EXHF = 2048.47368740 + -V(xc)+E(xc) XCENC = 1533.09926804 + PAW double counting = 64472.08306266 -63960.82255245 + entropy T*S EENTRO = -0.08367735 + eigenvalues EBANDS = -4717.59099805 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1177.43291750 eV + + energy without entropy = -1177.34924015 energy(sigma->0) = -1177.39107883 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 7) --------------------------------------- + + + POTLOK: cpu time 0.2786: real time 0.3019 + SETDIJ: cpu time 3.8080: real time 3.8097 + EDDAV: cpu time 27.0685: real time 27.0863 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.2351: real time 31.2779 + + eigenvalue-minimisations : 2608 + total energy-change (2. order) : 0.1492247E+03 (-0.1704662E+03) + number of electron 761.9999991 magnetization 0.0000000 + augmentation part -14.4672326 magnetization -0.0348234 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54143.72122206 + -Hartree energ DENC = -11676.75274470 + -exchange EXHF = 2001.67193851 + -V(xc)+E(xc) XCENC = 1522.62035623 + PAW double counting = 64013.74906401 -63499.38722359 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4540.50132991 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1028.20820351 eV + + energy without entropy = -1028.20820351 energy(sigma->0) = -1028.20820351 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 8) --------------------------------------- + + + POTLOK: cpu time 0.3046: real time 0.3226 + SETDIJ: cpu time 3.7898: real time 3.7914 + EDDAV: cpu time 27.3439: real time 27.3628 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.5171: real time 31.5556 + + eigenvalue-minimisations : 3104 + total energy-change (2. order) : 0.3127540E+02 (-0.5295516E+02) + number of electron 761.9999990 magnetization 0.0000000 + augmentation part -15.5005839 magnetization 0.0358203 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54143.72122206 + -Hartree energ DENC = -11635.23145643 + -exchange EXHF = 2074.05476228 + -V(xc)+E(xc) XCENC = 1528.42564117 + PAW double counting = 64165.58748442 -63607.23435930 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4672.92661231 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -996.93280423 eV + + energy without entropy = -996.93280423 energy(sigma->0) = -996.93280423 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 9) --------------------------------------- + + + POTLOK: cpu time 0.2804: real time 0.2953 + SETDIJ: cpu time 3.7405: real time 3.7425 + EDDAV: cpu time 27.0422: real time 27.0601 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0774: real time 0.0775 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.1427: real time 31.1776 + + eigenvalue-minimisations : 2936 + total energy-change (2. order) :-0.1493913E+02 (-0.4490802E+02) + number of electron 761.9999989 magnetization -0.0000001 + augmentation part -4.9294427 magnetization 0.0152433 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54143.72122206 + -Hartree energ DENC = -11719.21113069 + -exchange EXHF = 2101.13631524 + -V(xc)+E(xc) XCENC = 1538.84146841 + PAW double counting = 63826.83479833 -63244.88629736 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4664.97882740 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1011.87193755 eV + + energy without entropy = -1011.87193755 energy(sigma->0) = -1011.87193755 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 10) --------------------------------------- + + + POTLOK: cpu time 0.2783: real time 0.2948 + SETDIJ: cpu time 3.7474: real time 3.7492 + EDDAV: cpu time 26.7188: real time 26.7379 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0798: real time 0.0798 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.8267: real time 30.8642 + + eigenvalue-minimisations : 2696 + total energy-change (2. order) :-0.1818290E+03 (-0.8638600E+03) + number of electron 761.9999990 magnetization -0.0000000 + augmentation part 1.9508175 magnetization -0.2247708 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54143.72122206 + -Hartree energ DENC = -11718.84626417 + -exchange EXHF = 2051.78193640 + -V(xc)+E(xc) XCENC = 1534.39644843 + PAW double counting = 64065.73680425 -63549.97767751 + entropy T*S EENTRO = -0.11865842 + eigenvalues EBANDS = -4727.06522564 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1193.70090072 eV + + energy without entropy = -1193.58224230 energy(sigma->0) = -1193.64157151 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 11) --------------------------------------- + + + POTLOK: cpu time 0.2963: real time 0.2964 + SETDIJ: cpu time 3.7905: real time 3.7923 + EDDAV: cpu time 27.1229: real time 27.1409 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0786: real time 0.0786 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.2907: real time 31.3107 + + eigenvalue-minimisations : 2616 + total energy-change (2. order) : 0.1585295E+03 (-0.1940519E+03) + number of electron 761.9999990 magnetization 0.0000000 + augmentation part -12.7583524 magnetization 0.1232545 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54143.72122206 + -Hartree energ DENC = -11687.34132143 + -exchange EXHF = 2012.60965820 + -V(xc)+E(xc) XCENC = 1524.73416968 + PAW double counting = 63887.34089448 -63368.54860594 + entropy T*S EENTRO = -0.04198291 + eigenvalues EBANDS = -4554.31598711 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1035.17143910 eV + + energy without entropy = -1035.12945619 energy(sigma->0) = -1035.15044765 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 12) --------------------------------------- + + + POTLOK: cpu time 0.2783: real time 0.2960 + SETDIJ: cpu time 3.7915: real time 3.7930 + EDDAV: cpu time 27.7521: real time 27.7744 + DOS: cpu time 0.0066: real time 0.0069 + CHARGE: cpu time 0.0871: real time 0.0874 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 31.9181: real time 31.9602 + + eigenvalue-minimisations : 3088 + total energy-change (2. order) : 0.3039636E+02 (-0.4962073E+02) + number of electron 761.9999990 magnetization -0.0000000 + augmentation part -15.1631547 magnetization 0.1022930 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54143.72122206 + -Hartree energ DENC = -11663.22853901 + -exchange EXHF = 2069.05408096 + -V(xc)+E(xc) XCENC = 1529.21111221 + PAW double counting = 64054.08702544 -63497.31434927 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4646.97614280 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1004.77507653 eV + + energy without entropy = -1004.77507653 energy(sigma->0) = -1004.77507653 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 13) --------------------------------------- + + + POTLOK: cpu time 0.3045: real time 0.3069 + SETDIJ: cpu time 3.7360: real time 3.7381 + EDDAV: cpu time 27.0362: real time 27.0563 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0774: real time 0.0781 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.1550: real time 31.1802 + + eigenvalue-minimisations : 2936 + total energy-change (2. order) :-0.1069476E+02 (-0.4125700E+02) + number of electron 761.9999989 magnetization 0.0000001 + augmentation part -5.1665631 magnetization -0.0076658 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54143.72122206 + -Hartree energ DENC = -11732.63291338 + -exchange EXHF = 2098.63749611 + -V(xc)+E(xc) XCENC = 1538.79956978 + PAW double counting = 63812.03711962 -63231.24505217 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4651.45779219 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1015.46983629 eV + + energy without entropy = -1015.46983629 energy(sigma->0) = -1015.46983629 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 14) --------------------------------------- + + + POTLOK: cpu time 0.2799: real time 0.2950 + SETDIJ: cpu time 3.7442: real time 3.7461 + EDDAV: cpu time 26.7259: real time 26.7431 + DOS: cpu time 0.0018: real time 0.0020 + CHARGE: cpu time 0.0788: real time 0.0788 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.8315: real time 30.8659 + + eigenvalue-minimisations : 2672 + total energy-change (2. order) :-0.1944429E+03 (-0.8572297E+03) + number of electron 761.9999989 magnetization -0.0000003 + augmentation part 4.5670885 magnetization -0.4791316 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54143.72122206 + -Hartree energ DENC = -11738.48925946 + -exchange EXHF = 2056.13303755 + -V(xc)+E(xc) XCENC = 1535.13862267 + PAW double counting = 64156.26170796 -63643.09831412 + entropy T*S EENTRO = -0.09008774 + eigenvalues EBANDS = -4726.16013094 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1209.91268814 eV + + energy without entropy = -1209.82260040 energy(sigma->0) = -1209.86764427 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 15) --------------------------------------- + + + POTLOK: cpu time 0.2812: real time 0.2941 + SETDIJ: cpu time 3.8002: real time 3.8015 + EDDAV: cpu time 27.0733: real time 27.0919 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0779: real time 0.0779 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.2349: real time 31.2678 + + eigenvalue-minimisations : 2576 + total energy-change (2. order) : 0.1735750E+03 (-0.2351146E+03) + number of electron 761.9999990 magnetization 0.0000001 + augmentation part -12.5008879 magnetization -0.3088477 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54143.72122206 + -Hartree energ DENC = -11725.14625080 + -exchange EXHF = 2005.93162613 + -V(xc)+E(xc) XCENC = 1524.39295675 + PAW double counting = 63949.51017370 -63442.87882009 + entropy T*S EENTRO = -0.00413615 + eigenvalues EBANDS = -4498.53498040 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1036.33769493 eV + + energy without entropy = -1036.33355878 energy(sigma->0) = -1036.33562686 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 16) --------------------------------------- + + + POTLOK: cpu time 0.2826: real time 0.2974 + SETDIJ: cpu time 3.7919: real time 3.7938 + EDDAV: cpu time 27.6242: real time 27.6423 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.7785: real time 31.8133 + + eigenvalue-minimisations : 3168 + total energy-change (2. order) : 0.2672416E+02 (-0.6439192E+02) + number of electron 761.9999990 magnetization -0.0000001 + augmentation part -14.8616377 magnetization -0.0554576 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54143.72122206 + -Hartree energ DENC = -11674.39624072 + -exchange EXHF = 2066.19070336 + -V(xc)+E(xc) XCENC = 1528.31953112 + PAW double counting = 64066.18879339 -63516.11856309 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4630.18949934 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1009.61353934 eV + + energy without entropy = -1009.61353934 energy(sigma->0) = -1009.61353934 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 17) --------------------------------------- + + + POTLOK: cpu time 0.2782: real time 0.2957 + SETDIJ: cpu time 3.7002: real time 3.7015 + EDDAV: cpu time 26.9313: real time 26.9498 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0765: real time 0.0765 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.9883: real time 31.0258 + + eigenvalue-minimisations : 2872 + total energy-change (2. order) :-0.1060359E+02 (-0.4364174E+02) + number of electron 761.9999989 magnetization 0.0000001 + augmentation part -5.2371590 magnetization -0.0330486 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54143.72122206 + -Hartree energ DENC = -11735.93199949 + -exchange EXHF = 2097.83322242 + -V(xc)+E(xc) XCENC = 1538.31848334 + PAW double counting = 63791.93952876 -63215.42148089 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4647.34662358 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.21713351 eV + + energy without entropy = -1020.21713351 energy(sigma->0) = -1020.21713351 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 18) --------------------------------------- + + + POTLOK: cpu time 0.2956: real time 0.2963 + SETDIJ: cpu time 3.7407: real time 3.7426 + EDDAV: cpu time 26.6978: real time 26.7147 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0787: real time 0.0787 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.8154: real time 30.8349 + + eigenvalue-minimisations : 2672 + total energy-change (2. order) :-0.1738581E+03 (-0.9070198E+03) + number of electron 761.9999989 magnetization 0.0000003 + augmentation part 4.3359496 magnetization 0.2201234 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54143.72122206 + -Hartree energ DENC = -11755.46057495 + -exchange EXHF = 2061.75559922 + -V(xc)+E(xc) XCENC = 1536.26355432 + PAW double counting = 64094.81078348 -63583.46657859 + entropy T*S EENTRO = -0.04467142 + eigenvalues EBANDS = -4698.32511253 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1194.07526455 eV + + energy without entropy = -1194.03059313 energy(sigma->0) = -1194.05292884 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 19) --------------------------------------- + + + POTLOK: cpu time 0.2800: real time 0.2954 + SETDIJ: cpu time 3.8094: real time 3.8106 + EDDAV: cpu time 27.1333: real time 27.1512 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0783: real time 0.0783 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.3034: real time 31.3379 + + eigenvalue-minimisations : 2656 + total energy-change (2. order) : 0.1166522E+03 (-0.3717430E+03) + number of electron 761.9999990 magnetization -0.0000001 + augmentation part -7.1990519 magnetization 0.3530583 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54143.72122206 + -Hartree energ DENC = -11730.60936816 + -exchange EXHF = 2004.59167387 + -V(xc)+E(xc) XCENC = 1525.20713434 + PAW double counting = 63990.91412490 -63491.38410302 + entropy T*S EENTRO = -0.05588438 + eigenvalues EBANDS = -4526.47834212 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1077.42302863 eV + + energy without entropy = -1077.36714425 energy(sigma->0) = -1077.39508644 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 20) --------------------------------------- + + + POTLOK: cpu time 0.2812: real time 0.2950 + SETDIJ: cpu time 3.7973: real time 3.7991 + EDDAV: cpu time 27.5595: real time 27.5781 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0779: real time 0.0779 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.7184: real time 31.7525 + + eigenvalue-minimisations : 2976 + total energy-change (2. order) : 0.6951505E+02 (-0.1372486E+03) + number of electron 761.9999990 magnetization 0.0000002 + augmentation part -14.2829873 magnetization 0.4826656 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54143.72122206 + -Hartree energ DENC = -11684.80599314 + -exchange EXHF = 2055.80571205 + -V(xc)+E(xc) XCENC = 1527.04863818 + PAW double counting = 64121.91164860 -63585.84768818 + entropy T*S EENTRO = -0.02567667 + eigenvalues EBANDS = -4592.38635643 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1007.90797965 eV + + energy without entropy = -1007.88230298 energy(sigma->0) = -1007.89514131 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 21) --------------------------------------- + + + POTLOK: cpu time 0.2797: real time 0.2943 + SETDIJ: cpu time 3.7015: real time 3.7028 + EDDAV: cpu time 27.3558: real time 27.3742 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.4169: real time 31.4513 + + eigenvalue-minimisations : 2992 + total energy-change (2. order) :-0.7804879E+01 (-0.4740805E+02) + number of electron 761.9999990 magnetization 0.0000000 + augmentation part -4.5669020 magnetization 0.0034117 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54143.72122206 + -Hartree energ DENC = -11747.62427162 + -exchange EXHF = 2098.37582035 + -V(xc)+E(xc) XCENC = 1537.94119406 + PAW double counting = 63945.67155333 -63377.37083650 + entropy T*S EENTRO = -0.00004651 + eigenvalues EBANDS = -4623.09800738 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1015.71285834 eV + + energy without entropy = -1015.71281183 energy(sigma->0) = -1015.71283509 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 22) --------------------------------------- + + + POTLOK: cpu time 0.2794: real time 0.2958 + SETDIJ: cpu time 3.7657: real time 3.7675 + EDDAV: cpu time 26.6362: real time 26.6547 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0779: real time 0.0779 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.7615: real time 30.7983 + + eigenvalue-minimisations : 2560 + total energy-change (2. order) :-0.1927030E+03 (-0.8630074E+03) + number of electron 761.9999990 magnetization -0.0000003 + augmentation part 3.4942032 magnetization -0.4527982 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54143.72122206 + -Hartree energ DENC = -11746.32973414 + -exchange EXHF = 2054.68516848 + -V(xc)+E(xc) XCENC = 1535.14508195 + PAW double counting = 64407.56120029 -63906.63350718 + entropy T*S EENTRO = -0.05759488 + eigenvalues EBANDS = -4703.17823406 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1208.41588361 eV + + energy without entropy = -1208.35828873 energy(sigma->0) = -1208.38708617 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 23) --------------------------------------- + + + POTLOK: cpu time 0.2962: real time 0.2963 + SETDIJ: cpu time 3.8093: real time 3.8112 + EDDAV: cpu time 27.0809: real time 27.0990 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.2664: real time 31.2865 + + eigenvalue-minimisations : 2568 + total energy-change (2. order) : 0.1399287E+03 (-0.3209997E+03) + number of electron 761.9999990 magnetization -0.0000002 + augmentation part -7.5708394 magnetization 0.4800249 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54143.72122206 + -Hartree energ DENC = -11721.16464933 + -exchange EXHF = 2010.94135519 + -V(xc)+E(xc) XCENC = 1525.68320070 + PAW double counting = 63960.57643862 -63462.61837158 + entropy T*S EENTRO = -0.02126272 + eigenvalues EBANDS = -4532.27560323 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1068.48715641 eV + + energy without entropy = -1068.46589369 energy(sigma->0) = -1068.47652505 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 24) --------------------------------------- + + + POTLOK: cpu time 0.2827: real time 0.2978 + SETDIJ: cpu time 3.7908: real time 3.7927 + EDDAV: cpu time 27.1790: real time 27.1979 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.3321: real time 31.3682 + + eigenvalue-minimisations : 2832 + total energy-change (2. order) : 0.7272485E+02 (-0.1003309E+03) + number of electron 761.9999990 magnetization 0.0000001 + augmentation part -15.2837751 magnetization 0.3192426 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54143.72122206 + -Hartree energ DENC = -11669.04386106 + -exchange EXHF = 2056.21810446 + -V(xc)+E(xc) XCENC = 1527.60630754 + PAW double counting = 64087.90092688 -63551.79258536 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4597.04293741 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -995.76230901 eV + + energy without entropy = -995.76230901 energy(sigma->0) = -995.76230901 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 25) --------------------------------------- + + + POTLOK: cpu time 0.2960: real time 0.2968 + SETDIJ: cpu time 3.6976: real time 3.6989 + EDDAV: cpu time 27.2075: real time 27.2264 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0769: real time 0.0769 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.2801: real time 31.3011 + + eigenvalue-minimisations : 3008 + total energy-change (2. order) :-0.2014603E+02 (-0.4524130E+02) + number of electron 761.9999990 magnetization 0.0000001 + augmentation part -4.8084923 magnetization 0.0510226 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54143.72122206 + -Hartree energ DENC = -11711.60069279 + -exchange EXHF = 2096.97326710 + -V(xc)+E(xc) XCENC = 1537.10380873 + PAW double counting = 63916.46167627 -63346.43994694 + entropy T*S EENTRO = -0.00020066 + eigenvalues EBANDS = -4658.79798769 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1015.90834005 eV + + energy without entropy = -1015.90813938 energy(sigma->0) = -1015.90823972 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 26) --------------------------------------- + + + POTLOK: cpu time 0.2811: real time 0.2951 + SETDIJ: cpu time 3.7437: real time 3.7455 + EDDAV: cpu time 26.6942: real time 26.7119 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0860: real time 0.0860 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.8075: real time 30.8409 + + eigenvalue-minimisations : 2640 + total energy-change (2. order) :-0.1883449E+03 (-0.8933700E+03) + number of electron 761.9999993 magnetization -0.0000008 + augmentation part 3.5804678 magnetization 0.3579545 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54143.72122206 + -Hartree energ DENC = -11726.05379777 + -exchange EXHF = 2056.10755761 + -V(xc)+E(xc) XCENC = 1534.85262157 + PAW double counting = 64270.77851258 -63765.80632315 + entropy T*S EENTRO = -0.05399342 + eigenvalues EBANDS = -4724.46958628 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1204.25327293 eV + + energy without entropy = -1204.19927951 energy(sigma->0) = -1204.22627622 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 27) --------------------------------------- + + + POTLOK: cpu time 0.2824: real time 0.2965 + SETDIJ: cpu time 3.8001: real time 3.8019 + EDDAV: cpu time 27.1321: real time 27.1519 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0785: real time 0.0785 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.2958: real time 31.3314 + + eigenvalue-minimisations : 2656 + total energy-change (2. order) : 0.1764907E+03 (-0.2508074E+03) + number of electron 761.9999991 magnetization 0.0000002 + augmentation part -9.7712655 magnetization 0.4031345 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54143.72122206 + -Hartree energ DENC = -11698.23194844 + -exchange EXHF = 2009.10967167 + -V(xc)+E(xc) XCENC = 1524.84072802 + PAW double counting = 63909.79296187 -63405.58929611 + entropy T*S EENTRO = -0.03536041 + eigenvalues EBANDS = -4518.04107123 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1027.76257869 eV + + energy without entropy = -1027.72721828 energy(sigma->0) = -1027.74489849 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 28) --------------------------------------- + + + POTLOK: cpu time 0.2794: real time 0.2955 + SETDIJ: cpu time 3.8074: real time 3.8092 + EDDAV: cpu time 27.3064: real time 27.3256 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0768: real time 0.0768 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.4723: real time 31.5093 + + eigenvalue-minimisations : 2976 + total energy-change (2. order) : 0.3371704E+02 (-0.9701273E+02) + number of electron 761.9999991 magnetization 0.0000003 + augmentation part -13.0898210 magnetization 0.6605859 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54143.72122206 + -Hartree energ DENC = -11662.92103389 + -exchange EXHF = 2059.05218654 + -V(xc)+E(xc) XCENC = 1527.53407128 + PAW double counting = 64109.52247515 -63566.88572071 + entropy T*S EENTRO = -0.00315321 + eigenvalues EBANDS = -4610.73610466 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -994.04554355 eV + + energy without entropy = -994.04239035 energy(sigma->0) = -994.04396695 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 29) --------------------------------------- + + + POTLOK: cpu time 0.2958: real time 0.2964 + SETDIJ: cpu time 3.7779: real time 3.7793 + EDDAV: cpu time 26.7085: real time 26.7269 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0786: real time 0.0786 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.8634: real time 30.8837 + + eigenvalue-minimisations : 2664 + total energy-change (2. order) : 0.1242315E+02 (-0.2657122E+02) + number of electron 761.9999991 magnetization -0.0000000 + augmentation part -12.2189606 magnetization 0.7183005 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54143.72122206 + -Hartree energ DENC = -11734.18306857 + -exchange EXHF = 2097.42413773 + -V(xc)+E(xc) XCENC = 1538.19999318 + PAW double counting = 63953.58022223 -63388.01405703 + entropy T*S EENTRO = -0.03224515 + eigenvalues EBANDS = -4598.98911101 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -981.62239267 eV + + energy without entropy = -981.59014753 energy(sigma->0) = -981.60627010 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 30) --------------------------------------- + + + POTLOK: cpu time 0.2955: real time 0.2956 + SETDIJ: cpu time 3.6881: real time 3.6901 + EDDAV: cpu time 27.3913: real time 27.4100 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0765: real time 0.0765 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.4540: real time 31.4748 + + eigenvalue-minimisations : 2904 + total energy-change (2. order) :-0.5770844E+01 (-0.3580222E+02) + number of electron 761.9999990 magnetization 0.0000003 + augmentation part -12.0474740 magnetization 0.7186672 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54143.72122206 + -Hartree energ DENC = -11723.52880296 + -exchange EXHF = 2070.71037130 + -V(xc)+E(xc) XCENC = 1537.54876876 + PAW double counting = 63692.00428607 -63117.22267024 + entropy T*S EENTRO = -0.01068542 + eigenvalues EBANDS = -4597.28623970 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -987.39323627 eV + + energy without entropy = -987.38255085 energy(sigma->0) = -987.38789356 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 31) --------------------------------------- + + + POTLOK: cpu time 0.2787: real time 0.2967 + SETDIJ: cpu time 3.7211: real time 3.7231 + EDDAV: cpu time 27.5725: real time 27.5906 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0769: real time 0.0769 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.6515: real time 31.6896 + + eigenvalue-minimisations : 3344 + total energy-change (2. order) :-0.1224792E+01 (-0.1725625E+02) + number of electron 761.9999990 magnetization 0.0000001 + augmentation part -12.8337286 magnetization 0.4342893 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54143.72122206 + -Hartree energ DENC = -11647.54680746 + -exchange EXHF = 2057.15706086 + -V(xc)+E(xc) XCENC = 1533.98207579 + PAW double counting = 63567.77824450 -62990.89126197 + entropy T*S EENTRO = -0.01845378 + eigenvalues EBANDS = -4659.47062167 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -988.61802779 eV + + energy without entropy = -988.59957401 energy(sigma->0) = -988.60880090 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 32) --------------------------------------- + + + POTLOK: cpu time 0.2947: real time 0.2953 + SETDIJ: cpu time 3.6936: real time 3.6951 + EDDAV: cpu time 26.5832: real time 26.6014 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0769: real time 0.0769 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.6510: real time 30.6712 + + eigenvalue-minimisations : 2568 + total energy-change (2. order) : 0.3080225E+01 (-0.1599196E+02) + number of electron 761.9999990 magnetization 0.0000001 + augmentation part -14.1043689 magnetization 0.2195545 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54143.72122206 + -Hartree energ DENC = -11657.53960729 + -exchange EXHF = 2067.03479737 + -V(xc)+E(xc) XCENC = 1533.53470432 + PAW double counting = 63542.96181076 -62961.22782932 + entropy T*S EENTRO = -0.00183127 + eigenvalues EBANDS = -4660.69158304 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -985.53780254 eV + + energy without entropy = -985.53597127 energy(sigma->0) = -985.53688690 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 33) --------------------------------------- + + + POTLOK: cpu time 0.2829: real time 0.2962 + SETDIJ: cpu time 3.6997: real time 3.7017 + EDDAV: cpu time 27.6319: real time 27.6529 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.6944: real time 31.7308 + + eigenvalue-minimisations : 3296 + total energy-change (2. order) :-0.3272204E+01 (-0.1418015E+02) + number of electron 761.9999989 magnetization 0.0000002 + augmentation part -12.2694804 magnetization 0.3979797 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54143.72122206 + -Hartree energ DENC = -11663.89680586 + -exchange EXHF = 2072.97225478 + -V(xc)+E(xc) XCENC = 1534.62193436 + PAW double counting = 63516.78678828 -62927.79267270 + entropy T*S EENTRO = -0.01590798 + eigenvalues EBANDS = -4671.87733357 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -988.81000676 eV + + energy without entropy = -988.79409877 energy(sigma->0) = -988.80205277 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 34) --------------------------------------- + + + POTLOK: cpu time 0.2815: real time 0.2956 + SETDIJ: cpu time 3.6874: real time 3.6892 + EDDAV: cpu time 26.7912: real time 26.8090 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0796: real time 0.0797 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.8423: real time 30.8759 + + eigenvalue-minimisations : 2688 + total energy-change (2. order) : 0.1003295E+02 (-0.4392522E+02) + number of electron 761.9999990 magnetization -0.0000000 + augmentation part -12.1225907 magnetization -0.1436045 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54143.72122206 + -Hartree energ DENC = -11652.91526173 + -exchange EXHF = 2066.82734074 + -V(xc)+E(xc) XCENC = 1534.47121006 + PAW double counting = 63525.03553835 -62941.66144695 + entropy T*S EENTRO = -0.08273273 + eigenvalues EBANDS = -4660.84344389 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -978.77706021 eV + + energy without entropy = -978.69432749 energy(sigma->0) = -978.73569385 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 35) 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EBANDS = -4672.21585558 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -997.53392400 eV + + energy without entropy = -997.53187682 energy(sigma->0) = -997.53290041 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 7( 36) --------------------------------------- + + + POTLOK: cpu time 0.2801: real time 0.2967 + SETDIJ: cpu time 3.7079: real time 3.7094 + EDDAV: cpu time 26.5277: real time 26.5472 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.5948: real time 30.6324 + + eigenvalue-minimisations : 2544 + total energy-change (2. order) : 0.1203477E+02 (-0.1134809E+02) + number of electron 761.9999990 magnetization -0.0000000 + augmentation part -14.5879809 magnetization -0.0910759 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54143.72122206 + -Hartree energ DENC = -11673.38078437 + -exchange EXHF = 2071.89756812 + -V(xc)+E(xc) XCENC = 1534.08982627 + PAW double counting = 63557.67569715 -62968.57599230 + entropy T*S EENTRO = -0.00010973 + eigenvalues EBANDS = -4657.59709307 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -985.49915200 eV + + energy without entropy = -985.49904227 energy(sigma->0) = -985.49909713 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + 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+| WW WW A A R R N NN II N NN G G | +| W W A A R R N N II N N GGGG !!! | +| | +| The electronic self-consistency was not achieved in the given | +| number of steps (NELM). The forces and other quantities evaluated | +| might not be reliable so examine the results carefully. If you find | +| spurious results, we suggest increasing NELM, if you were close to | +| convergence or switching to a different ALGO or adjusting the | +| density mixing parameters otherwise. | +| | + ----------------------------------------------------------------------------- + + + optimized coefficients for linear combined projectors, energy window -33.05 13.23 + species Ce NT= 1 L= 0 0.990 -0.087 + species Ce NT= 1 L= 1 0.969 0.013 + species Ce NT= 1 L= 2 0.725 -0.768 + species Ce NT= 1 L= 3 0.962 0.968 + species O NT= 2 L= 0 0.901 -0.970 + species O NT= 2 L= 1 0.851 -0.936 + + + + total charge + +# of ion s p d f tot +-------------------------------------------------- + 1 2.032 5.844 1.011 0.746 9.633 + 2 2.027 5.833 0.995 0.700 9.556 + 3 2.033 5.841 0.979 0.702 9.554 + 4 2.038 5.846 1.068 0.793 9.744 + 5 2.038 5.849 0.944 0.585 9.415 + 6 2.046 5.847 1.005 0.591 9.490 + 7 2.150 5.774 0.656 0.302 8.882 + 8 2.043 5.843 1.055 0.766 9.707 + 9 2.055 5.700 1.212 0.578 9.545 + 10 2.136 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+-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9922: real time 3.9946 + + +-------------------------------------------------------------------------------------------------------- + + + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0327: real time 0.0675 + FEWALD: cpu time 0.0060: real time 0.0062 + + real space projection operators: + total allocation : 64582.19 KBytes + max/ min on nodes : 4784.62 3719.75 + + ORTHCH: cpu time 0.2175: real time 0.2175 + LOOP+: cpu time 1315.8593: real time 1317.2025 + + +--------------------------------------- Ionic step 8 ------------------------------------------- + + + + +--------------------------------------- Iteration 8( 1) --------------------------------------- + + + POTLOK: cpu time 0.2737: real time 0.2737 + SETDIJ: cpu time 3.7000: real time 3.7018 + EDDAV: cpu time 26.5957: real time 26.6128 + DOS: cpu time 0.0016: real time 0.0015 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.6496: real time 30.6686 + + eigenvalue-minimisations : 2416 + total energy-change (2. order) : 0.4168349E+03 (-0.1364570E+04) + number of electron 762.0000007 magnetization -0.0000005 + augmentation part -6.5515447 magnetization -0.0031546 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53701.79570703 + -Hartree energ DENC = -12122.45768982 + -exchange EXHF = 2065.12804386 + -V(xc)+E(xc) XCENC = 1536.04770911 + PAW double counting = 63934.14764320 -63348.74279949 + entropy T*S EENTRO = -0.01200138 + eigenvalues EBANDS = -4267.99444594 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -611.56628950 eV + + energy without entropy = -611.55428812 energy(sigma->0) = -611.56028881 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 2) --------------------------------------- + + + POTLOK: cpu time 0.2782: real time 0.2962 + SETDIJ: cpu time 3.8402: real time 3.8417 + EDDAV: cpu time 27.4913: real time 27.5080 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.6900: real time 31.7263 + + eigenvalue-minimisations : 3216 + total energy-change (2. order) :-0.3298527E+03 (-0.3179897E+03) + number of electron 762.0000020 magnetization 0.0000004 + augmentation part -8.6081319 magnetization -0.0419789 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53701.79570703 + -Hartree energ DENC = -11767.16187622 + -exchange EXHF = 1994.69334154 + -V(xc)+E(xc) XCENC = 1519.06377902 + PAW double counting = 65766.69488827 -65204.95138798 + entropy T*S EENTRO = -0.01449027 + eigenvalues EBANDS = -4842.06052895 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -941.41902364 eV + + energy without entropy = -941.40453337 energy(sigma->0) = -941.41177850 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 3) --------------------------------------- + + + POTLOK: cpu time 0.2810: real time 0.2952 + SETDIJ: cpu time 3.7853: real time 3.7872 + EDDAV: cpu time 26.7720: real time 26.7903 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0769: real time 0.0769 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.9177: real time 30.9520 + + eigenvalue-minimisations : 2688 + total energy-change (2. order) :-0.4694307E+02 (-0.1111195E+03) + number of electron 762.0000027 magnetization -0.0000001 + augmentation part -9.3674169 magnetization -0.0649806 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53701.79570703 + -Hartree energ DENC = -11915.67359342 + -exchange EXHF = 2061.88679535 + -V(xc)+E(xc) XCENC = 1524.87911852 + PAW double counting = 66111.24146163 -65551.89184186 + entropy T*S EENTRO = -0.02998405 + eigenvalues EBANDS = -4811.09130531 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -988.36209817 eV + + energy without entropy = -988.33211412 energy(sigma->0) = -988.34710614 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 4) --------------------------------------- + + + POTLOK: cpu time 0.2796: real time 0.2959 + SETDIJ: cpu time 3.8085: real time 3.8106 + EDDAV: cpu time 27.3269: real time 27.3464 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0792: real time 0.0792 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.4967: real time 31.5348 + + eigenvalue-minimisations : 3104 + total energy-change (2. order) :-0.2072709E+02 (-0.1333799E+03) + number of electron 762.0000031 magnetization 0.0000001 + augmentation part -12.0889298 magnetization -0.0877480 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53701.79570703 + -Hartree energ DENC = -12055.24132595 + -exchange EXHF = 2077.04202934 + -V(xc)+E(xc) XCENC = 1531.70244709 + PAW double counting = 65797.40524292 -65234.53441579 + entropy T*S EENTRO = -0.07292973 + eigenvalues EBANDS = -4717.70748378 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1009.08918494 eV + + energy without entropy = -1009.01625521 energy(sigma->0) = -1009.05272008 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 5) --------------------------------------- + + + POTLOK: cpu time 0.2794: real time 0.2954 + SETDIJ: cpu time 3.7066: real time 3.7085 + EDDAV: cpu time 27.9626: real time 27.9821 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0762: real time 0.0762 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.0273: real time 32.0645 + + eigenvalue-minimisations : 3248 + total energy-change (2. order) : 0.1277900E+02 (-0.2622297E+02) + number of electron 762.0000032 magnetization -0.0000000 + augmentation part -11.2996717 magnetization -0.0767186 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53701.79570703 + -Hartree energ DENC = -12105.46510045 + -exchange EXHF = 2075.39859595 + -V(xc)+E(xc) XCENC = 1535.71311964 + PAW double counting = 65282.17545518 -64705.89664368 + entropy T*S EENTRO = -0.02502572 + eigenvalues EBANDS = -4670.52783709 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -996.31018520 eV + + energy without entropy = -996.28515948 energy(sigma->0) = -996.29767234 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 6) --------------------------------------- + + + POTLOK: cpu time 0.2961: real time 0.2962 + SETDIJ: cpu time 3.7675: real time 3.7693 + EDDAV: cpu time 26.7233: real time 26.7414 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0770: real time 0.0770 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.8665: real time 30.8864 + + eigenvalue-minimisations : 2632 + total energy-change (2. order) : 0.1654766E+02 (-0.5852325E+02) + number of electron 762.0000033 magnetization 0.0000001 + augmentation part -10.1986905 magnetization 0.1973285 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53701.79570703 + -Hartree energ DENC = -12079.79432592 + -exchange EXHF = 2064.83411889 + -V(xc)+E(xc) XCENC = 1535.73470048 + PAW double counting = 64938.46242471 -64363.98725888 + entropy T*S EENTRO = -0.03614209 + eigenvalues EBANDS = -4667.29329098 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -979.76252284 eV + + energy without entropy = -979.72638075 energy(sigma->0) = -979.74445179 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 7) --------------------------------------- + + + POTLOK: cpu time 0.2799: real time 0.2955 + SETDIJ: cpu time 3.7931: real time 3.7949 + EDDAV: cpu time 27.4917: real time 27.5104 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0764: real time 0.0764 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.6436: real time 31.6797 + + eigenvalue-minimisations : 3080 + total energy-change (2. order) :-0.3804473E+02 (-0.1342466E+03) + number of electron 762.0000035 magnetization -0.0000000 + augmentation part -10.8224759 magnetization -0.1751732 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53701.79570703 + -Hartree energ DENC = -12058.97691843 + -exchange EXHF = 2057.65381882 + -V(xc)+E(xc) XCENC = 1533.94361707 + PAW double counting = 64767.42128590 -64198.49729576 + entropy T*S EENTRO = -0.02192053 + eigenvalues EBANDS = -4711.64708683 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.80724880 eV + + energy without entropy = -1017.78532827 energy(sigma->0) = -1017.79628854 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 8) --------------------------------------- + + + POTLOK: cpu time 0.2808: real time 0.2951 + SETDIJ: cpu time 3.6949: real time 3.6964 + EDDAV: cpu time 26.7149: real time 26.7338 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0786: real time 0.0786 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.7718: real time 30.8066 + + eigenvalue-minimisations : 2656 + total energy-change (2. order) : 0.1939249E+02 (-0.8341566E+02) + number of electron 762.0000036 magnetization -0.0000000 + augmentation part -12.2422364 magnetization -0.4640879 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53701.79570703 + -Hartree energ DENC = -12086.23375755 + -exchange EXHF = 2067.37576243 + -V(xc)+E(xc) XCENC = 1534.00275024 + PAW double counting = 64631.87873015 -64061.60994407 + entropy T*S EENTRO = -0.07041300 + eigenvalues EBANDS = -4676.07513366 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -998.41475448 eV + + energy without entropy = -998.34434148 energy(sigma->0) = -998.37954798 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 9) --------------------------------------- + + + POTLOK: cpu time 0.2798: real time 0.2954 + SETDIJ: cpu time 3.7040: real time 3.7058 + EDDAV: cpu time 27.8550: real time 27.8743 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.9187: real time 31.9554 + + eigenvalue-minimisations : 3200 + total energy-change (2. order) :-0.2949385E+01 (-0.3444074E+02) + number of electron 762.0000036 magnetization 0.0000000 + augmentation part -10.9535835 magnetization -0.4183826 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53701.79570703 + -Hartree energ DENC = -12107.94068111 + -exchange EXHF = 2069.92208316 + -V(xc)+E(xc) XCENC = 1535.50649504 + PAW double counting = 64478.30749519 -63898.45957050 + entropy T*S EENTRO = -0.00279373 + eigenvalues EBANDS = -4671.01441891 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1001.36413990 eV + + energy without entropy = -1001.36134617 energy(sigma->0) = -1001.36274304 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 10) --------------------------------------- + + + POTLOK: cpu time 0.2817: real time 0.2952 + SETDIJ: cpu time 3.7926: real time 3.7945 + EDDAV: cpu time 26.7576: real time 26.7761 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.9110: real time 30.9448 + + eigenvalue-minimisations : 2656 + total energy-change (2. order) : 0.9392576E+01 (-0.9297383E+02) + number of electron 762.0000035 magnetization 0.0000000 + augmentation part -8.6545532 magnetization -0.5283942 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53701.79570703 + -Hartree energ DENC = -12091.77981940 + -exchange EXHF = 2068.41084790 + -V(xc)+E(xc) XCENC = 1536.41626202 + PAW double counting = 64436.64686664 -63864.15695970 + entropy T*S EENTRO = -0.02978929 + eigenvalues EBANDS = -4669.79622329 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -991.97156415 eV + + energy without entropy = -991.94177486 energy(sigma->0) = -991.95666950 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 11) --------------------------------------- + + + POTLOK: cpu time 0.2957: real time 0.2958 + SETDIJ: cpu time 3.8014: real time 3.8032 + EDDAV: cpu time 26.6699: real time 26.6885 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0768: real time 0.0768 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.8461: real time 30.8666 + + eigenvalue-minimisations : 2688 + total energy-change (2. order) :-0.4104935E+02 (-0.2078851E+03) + number of electron 762.0000036 magnetization 0.0000000 + augmentation part -8.9679700 magnetization -0.2301639 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53701.79570703 + -Hartree energ DENC = -12090.92597879 + -exchange EXHF = 2056.53467455 + -V(xc)+E(xc) XCENC = 1534.60724896 + PAW double counting = 64462.18767334 -63903.35657810 + entropy T*S EENTRO = -0.02235245 + eigenvalues EBANDS = -4684.36285070 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1033.02091222 eV + + energy without entropy = -1032.99855977 energy(sigma->0) = -1033.00973599 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 12) --------------------------------------- + + + POTLOK: cpu time 0.2827: real time 0.2937 + SETDIJ: cpu time 3.7954: real time 3.7971 + EDDAV: cpu time 26.3991: real time 26.4163 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0786: real time 0.0786 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.5583: real time 30.5883 + + eigenvalue-minimisations : 2416 + total energy-change (2. order) : 0.2025659E+02 (-0.1575180E+03) + number of electron 762.0000037 magnetization 0.0000000 + augmentation part -13.0958442 magnetization -0.1439964 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53701.79570703 + -Hartree energ DENC = -12114.89822351 + -exchange EXHF = 2062.29260181 + -V(xc)+E(xc) XCENC = 1533.64695444 + PAW double counting = 64479.05042502 -63918.89960253 + entropy T*S EENTRO = -0.08564458 + eigenvalues EBANDS = -4646.18808060 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1012.76431898 eV + + energy without entropy = -1012.67867440 energy(sigma->0) = -1012.72149669 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 13) --------------------------------------- + + + POTLOK: cpu time 0.2958: real time 0.2964 + SETDIJ: cpu time 3.7018: real time 3.7032 + EDDAV: cpu time 27.8343: real time 27.8532 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.9118: real time 31.9328 + + eigenvalue-minimisations : 3192 + total energy-change (2. order) : 0.9807149E+01 (-0.2887265E+02) + number of electron 762.0000036 magnetization -0.0000000 + augmentation part -10.8758853 magnetization -0.3487625 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53701.79570703 + -Hartree energ DENC = -12125.88052124 + -exchange EXHF = 2075.01117508 + -V(xc)+E(xc) XCENC = 1536.15324554 + PAW double counting = 64420.08646649 -63842.23323003 + entropy T*S EENTRO = -0.01366011 + eigenvalues EBANDS = -4658.39789698 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1002.95717028 eV + + energy without entropy = -1002.94351017 energy(sigma->0) = -1002.95034022 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 14) --------------------------------------- + + + POTLOK: cpu time 0.2827: real time 0.2953 + SETDIJ: cpu time 3.7964: real time 3.7980 + EDDAV: cpu time 26.6457: real time 26.6640 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0768: real time 0.0768 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.8040: real time 30.8365 + + eigenvalue-minimisations : 2608 + total energy-change (2. order) : 0.4354062E+01 (-0.1287681E+03) + number of electron 762.0000036 magnetization -0.0000000 + augmentation part -5.4688418 magnetization -0.3727196 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53701.79570703 + -Hartree energ DENC = -12096.41695829 + -exchange EXHF = 2067.89168485 + -V(xc)+E(xc) XCENC = 1536.80812348 + PAW double counting = 64427.37817643 -63858.59635637 + entropy T*S EENTRO = -0.00650762 + eigenvalues EBANDS = -4667.97852126 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -998.60310783 eV + + energy without entropy = -998.59660021 energy(sigma->0) = -998.59985402 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 15) --------------------------------------- + + + POTLOK: cpu time 0.2782: real time 0.2957 + SETDIJ: cpu time 3.8130: real time 3.8143 + EDDAV: cpu time 26.5123: real time 26.5295 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0773: real time 0.0773 + MIXING: cpu time 0.0009: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.6832: real time 30.7192 + + eigenvalue-minimisations : 2536 + total energy-change (2. order) :-0.1575717E+03 (-0.6041096E+03) + number of electron 762.0000036 magnetization -0.0000000 + augmentation part -2.5781212 magnetization -0.4152833 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53701.79570703 + -Hartree energ DENC = -12122.86136115 + -exchange EXHF = 2047.75872839 + -V(xc)+E(xc) XCENC = 1533.94327511 + PAW double counting = 64741.90552704 -64213.70729323 + entropy T*S EENTRO = -0.00954906 + eigenvalues EBANDS = -4735.52140997 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1156.17483191 eV + + energy without entropy = -1156.16528285 energy(sigma->0) = -1156.17005738 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 16) --------------------------------------- + + + POTLOK: cpu time 0.2827: real time 0.2959 + SETDIJ: cpu time 3.8089: real time 3.8107 + EDDAV: cpu time 26.5961: real time 26.6157 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0930: real time 0.0930 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.7832: real time 30.8179 + + eigenvalue-minimisations : 2424 + total energy-change (2. order) : 0.8090781E+02 (-0.3497619E+03) + number of electron 762.0000037 magnetization -0.0000000 + augmentation part -7.6155276 magnetization -0.2831928 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53701.79570703 + -Hartree energ DENC = -12168.19771021 + -exchange EXHF = 2048.44814988 + -V(xc)+E(xc) XCENC = 1531.10237681 + PAW double counting = 64832.45601447 -64307.00526165 + entropy T*S EENTRO = -0.05771303 + eigenvalues EBANDS = -4604.33013223 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1075.26702500 eV + + energy without entropy = -1075.20931197 energy(sigma->0) = -1075.23816848 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 17) --------------------------------------- + + + POTLOK: cpu time 0.2786: real time 0.2953 + SETDIJ: cpu time 3.8338: real time 3.8356 + EDDAV: cpu time 27.2255: real time 27.2450 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0773: real time 0.0773 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.4175: real time 31.4555 + + eigenvalue-minimisations : 2848 + total energy-change (2. order) : 0.3053010E+02 (-0.2170660E+03) + number of electron 762.0000037 magnetization -0.0000000 + augmentation part -7.3347535 magnetization -0.2432668 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53701.79570703 + -Hartree energ DENC = -12183.29947417 + -exchange EXHF = 2072.24256558 + -V(xc)+E(xc) XCENC = 1534.15114756 + PAW double counting = 64817.47355103 -64270.83320119 + entropy T*S EENTRO = -0.00013042 + eigenvalues EBANDS = -4606.78863754 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1044.73692818 eV + + energy without entropy = -1044.73679776 energy(sigma->0) = -1044.73686297 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 18) --------------------------------------- + + + POTLOK: cpu time 0.2952: real time 0.2963 + SETDIJ: cpu time 3.8128: real time 3.8141 + EDDAV: cpu time 26.6009: real time 26.6190 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.7891: real time 30.8095 + + eigenvalue-minimisations : 2568 + total energy-change (2. order) : 0.7183468E+01 (-0.2919234E+03) + number of electron 762.0000036 magnetization -0.0000000 + augmentation part -1.9935090 magnetization -0.7927621 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53701.79570703 + -Hartree energ DENC = -12149.90271550 + -exchange EXHF = 2077.40799863 + -V(xc)+E(xc) XCENC = 1538.20882142 + PAW double counting = 64892.38505454 -64349.86822667 + entropy T*S EENTRO = -0.06893121 + eigenvalues EBANDS = -4638.03271260 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1037.55346043 eV + + energy without entropy = -1037.48452922 energy(sigma->0) = -1037.51899483 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 19) --------------------------------------- + + + POTLOK: cpu time 0.2788: real time 0.2967 + SETDIJ: cpu time 3.8041: real time 3.8058 + EDDAV: cpu time 26.7745: real time 26.7925 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.9372: real time 30.9749 + + eigenvalue-minimisations : 2392 + total energy-change (2. order) :-0.2444743E+02 (-0.3808494E+03) + number of electron 762.0000036 magnetization -0.0000000 + augmentation part -5.8177791 magnetization -0.4488740 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53701.79570703 + -Hartree energ DENC = -12170.68170367 + -exchange EXHF = 2040.93058258 + -V(xc)+E(xc) XCENC = 1534.24122109 + PAW double counting = 65016.59122798 -64497.09167692 + entropy T*S EENTRO = -0.03777142 + eigenvalues EBANDS = -4578.27001839 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1062.00088778 eV + + energy without entropy = -1061.96311636 energy(sigma->0) = -1061.98200207 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 20) --------------------------------------- + + + POTLOK: cpu time 0.2807: real time 0.2959 + SETDIJ: cpu time 3.7906: real time 3.7925 + EDDAV: cpu time 27.0146: real time 27.0337 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0773: real time 0.0773 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.1655: real time 31.2017 + + eigenvalue-minimisations : 2552 + total energy-change (2. order) : 0.6573123E+02 (-0.7485754E+02) + number of electron 762.0000036 magnetization 0.0000000 + augmentation part -13.4434226 magnetization -0.2056744 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53701.79570703 + -Hartree energ DENC = -12152.39190451 + -exchange EXHF = 2051.69472265 + -V(xc)+E(xc) XCENC = 1532.80666603 + PAW double counting = 64929.85528930 -64388.65020146 + entropy T*S EENTRO = -0.00001539 + eigenvalues EBANDS = -4561.90146065 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -996.26965307 eV + + energy without entropy = -996.26963767 energy(sigma->0) = -996.26964537 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 21) --------------------------------------- + + + POTLOK: cpu time 0.2799: real time 0.2955 + SETDIJ: cpu time 3.6895: real time 3.6908 + EDDAV: cpu time 26.8573: real time 26.8756 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.9062: real time 30.9415 + + eigenvalue-minimisations : 2784 + total energy-change (2. order) : 0.1230227E+02 (-0.2214589E+02) + number of electron 762.0000036 magnetization -0.0000000 + augmentation part -13.8451286 magnetization -0.1675767 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53701.79570703 + -Hartree energ DENC = -12134.82464820 + -exchange EXHF = 2081.11407693 + -V(xc)+E(xc) XCENC = 1536.63575236 + PAW double counting = 64874.54074803 -64307.66238517 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4626.08818153 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -983.96738661 eV + + energy without entropy = -983.96738661 energy(sigma->0) = -983.96738661 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 22) --------------------------------------- + + + POTLOK: cpu time 0.2789: real time 0.2961 + SETDIJ: cpu time 3.6961: real time 3.6982 + EDDAV: cpu time 27.2329: real time 27.2507 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0779: real time 0.0784 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 31.2885: real time 31.3261 + + eigenvalue-minimisations : 3032 + total energy-change (2. order) :-0.4983797E+01 (-0.1293561E+02) + number of electron 762.0000035 magnetization 0.0000000 + augmentation part -11.4946861 magnetization -0.1406547 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53701.79570703 + -Hartree energ DENC = -12104.91866092 + -exchange EXHF = 2075.55866817 + -V(xc)+E(xc) XCENC = 1537.64253443 + PAW double counting = 64573.34117261 -63993.68845382 + entropy T*S EENTRO = -0.02758090 + eigenvalues EBANDS = -4669.17611387 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -988.95118333 eV + + energy without entropy = -988.92360243 energy(sigma->0) = -988.93739288 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 23) --------------------------------------- + + + POTLOK: cpu time 0.2948: real time 0.2950 + SETDIJ: cpu time 3.8068: real time 3.8088 + EDDAV: cpu time 27.4026: real time 27.4206 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0776: real time 0.0777 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.5843: real time 31.6045 + + eigenvalue-minimisations : 3016 + total energy-change (2. order) : 0.4590516E+01 (-0.8254738E+02) + number of electron 762.0000035 magnetization 0.0000001 + augmentation part -10.5597526 magnetization -0.3148192 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53701.79570703 + -Hartree energ DENC = -12057.47248442 + -exchange EXHF = 2058.51449927 + -V(xc)+E(xc) XCENC = 1534.32485533 + PAW double counting = 64423.44141236 -63850.52671174 + entropy T*S EENTRO = -0.01850114 + eigenvalues EBANDS = -4684.94098779 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -984.36066716 eV + + energy without entropy = -984.34216602 energy(sigma->0) = -984.35141659 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 24) --------------------------------------- + + + POTLOK: cpu time 0.2792: real time 0.2952 + SETDIJ: cpu time 3.6885: real time 3.6902 + EDDAV: cpu time 26.4976: real time 26.5150 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0763: real time 0.0763 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.5440: real time 30.5792 + + eigenvalue-minimisations : 2496 + total energy-change (2. order) :-0.3200848E+02 (-0.1085546E+03) + number of electron 762.0000035 magnetization -0.0000000 + augmentation part -11.6940890 magnetization -0.0899791 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53701.79570703 + -Hartree energ DENC = -12065.77825896 + -exchange EXHF = 2056.53428287 + -V(xc)+E(xc) XCENC = 1532.17442833 + PAW double counting = 64356.94331782 -63787.62894320 + entropy T*S EENTRO = -0.00688275 + eigenvalues EBANDS = -4700.92434083 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1016.36914575 eV + + energy without entropy = -1016.36226301 energy(sigma->0) = -1016.36570438 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 25) --------------------------------------- + + + POTLOK: cpu time 0.2940: real time 0.2941 + SETDIJ: cpu time 3.7104: real time 3.7124 + EDDAV: cpu time 26.6683: real time 26.6870 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0793: real time 0.0793 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.7546: real time 30.7753 + + eigenvalue-minimisations : 2640 + total energy-change (2. order) : 0.2124311E+02 (-0.7401562E+02) + number of electron 762.0000036 magnetization 0.0000000 + augmentation part -12.7147134 magnetization -0.2561773 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53701.79570703 + -Hartree energ DENC = -12048.68269616 + -exchange EXHF = 2070.13489499 + -V(xc)+E(xc) XCENC = 1533.82000718 + PAW double counting = 64359.20655644 -63786.07336414 + entropy T*S EENTRO = -0.05721715 + eigenvalues EBANDS = -4715.79146934 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -995.12603722 eV + + energy without entropy = -995.06882006 energy(sigma->0) = -995.09742864 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 26) --------------------------------------- + + + POTLOK: cpu time 0.2797: real time 0.2956 + SETDIJ: cpu time 3.7234: real time 3.7248 + EDDAV: cpu time 27.8841: real time 27.9026 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0764: real time 0.0764 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 31.9661: real time 32.0019 + + eigenvalue-minimisations : 3224 + total energy-change (2. order) :-0.2509328E+00 (-0.2435853E+02) + number of electron 762.0000036 magnetization 0.0000000 + augmentation part -13.3864257 magnetization -0.0558145 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53701.79570703 + -Hartree energ DENC = -12076.41456272 + -exchange EXHF = 2071.01857253 + -V(xc)+E(xc) XCENC = 1535.48188475 + PAW double counting = 64290.44698546 -63708.16826756 + entropy T*S EENTRO = -0.00020370 + eigenvalues EBANDS = -4700.05862978 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -995.37697005 eV + + energy without entropy = -995.37676635 energy(sigma->0) = -995.37686820 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 27) --------------------------------------- + + + POTLOK: cpu time 0.2793: real time 0.2961 + SETDIJ: cpu time 3.7169: real time 3.7182 + EDDAV: cpu time 26.8083: real time 26.8268 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.8842: real time 30.9207 + + eigenvalue-minimisations : 2704 + total energy-change (2. order) : 0.1330349E+02 (-0.1502043E+02) + number of electron 762.0000036 magnetization 0.0000000 + augmentation part -13.5078669 magnetization -0.0471519 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53701.79570703 + -Hartree energ DENC = -12090.46581238 + -exchange EXHF = 2075.42412814 + -V(xc)+E(xc) XCENC = 1536.69702578 + PAW double counting = 64210.18452512 -63622.60451723 + entropy T*S EENTRO = -0.00089387 + eigenvalues EBANDS = -4683.62518771 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -982.07348118 eV + + energy without entropy = -982.07258731 energy(sigma->0) = -982.07303424 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 28) --------------------------------------- + + + POTLOK: cpu time 0.2826: real time 0.2954 + SETDIJ: cpu time 3.7201: real time 3.7215 + EDDAV: cpu time 27.2812: real time 27.3009 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0764: real time 0.0764 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.3628: real time 31.3966 + + eigenvalue-minimisations : 3040 + total energy-change (2. order) :-0.1036775E+02 (-0.2856520E+02) + number of electron 762.0000035 magnetization -0.0000000 + augmentation part -8.9370672 magnetization -0.2010574 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53701.79570703 + -Hartree energ DENC = -12100.10123857 + -exchange EXHF = 2072.24650660 + -V(xc)+E(xc) XCENC = 1536.39267657 + PAW double counting = 64153.19997981 -63563.76052886 + entropy T*S EENTRO = -0.00432766 + eigenvalues EBANDS = -4682.73155000 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -992.44123115 eV + + energy without entropy = -992.43690350 energy(sigma->0) = -992.43906733 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 29) --------------------------------------- + + + POTLOK: cpu time 0.2960: real time 0.2961 + SETDIJ: cpu time 3.8273: real time 3.8291 + EDDAV: cpu time 26.8659: real time 26.8847 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0878: real time 0.0878 + MIXING: cpu time 0.0012: real time 0.0012 + -------------------------------------------- + LOOP: cpu time 31.0799: real time 31.1006 + + eigenvalue-minimisations : 2744 + total energy-change (2. order) :-0.7033641E+02 (-0.3684465E+03) + number of electron 762.0000035 magnetization 0.0000001 + augmentation part -3.7079660 magnetization -0.6061190 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53701.79570703 + -Hartree energ DENC = -12071.45553985 + -exchange EXHF = 2055.89729100 + -V(xc)+E(xc) XCENC = 1534.62813367 + PAW double counting = 64323.73194646 -63765.90634911 + entropy T*S EENTRO = -0.05301583 + eigenvalues EBANDS = -4731.93735660 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1062.77763931 eV + + energy without entropy = -1062.72462348 energy(sigma->0) = -1062.75113139 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 30) --------------------------------------- + + + POTLOK: cpu time 0.3011: real time 0.3013 + SETDIJ: cpu time 3.8368: real time 3.8386 + EDDAV: cpu time 26.8656: real time 26.8826 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.0835: real time 31.1024 + + eigenvalue-minimisations : 2416 + total energy-change (2. order) : 0.4328499E+02 (-0.1763619E+03) + number of electron 762.0000036 magnetization 0.0000000 + augmentation part -13.1408507 magnetization -0.2429777 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53701.79570703 + -Hartree energ DENC = -12139.58032435 + -exchange EXHF = 2041.10472470 + -V(xc)+E(xc) XCENC = 1530.05205958 + PAW double counting = 64369.58015316 -63817.36412911 + entropy T*S EENTRO = -0.01468750 + eigenvalues EBANDS = -4595.58769967 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.49265223 eV + + energy without entropy = -1019.47796473 energy(sigma->0) = -1019.48530848 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 31) --------------------------------------- + + + POTLOK: cpu time 0.2790: real time 0.2952 + SETDIJ: cpu time 3.7233: real time 3.7251 + EDDAV: cpu time 27.2401: real time 27.2573 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0764: real time 0.0764 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.3211: real time 31.3564 + + eigenvalue-minimisations : 2744 + total energy-change (2. order) : 0.2248724E+02 (-0.4820730E+02) + number of electron 762.0000037 magnetization -0.0000000 + augmentation part -14.5032784 magnetization 0.0521511 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53701.79570703 + -Hartree energ DENC = -12114.13479256 + -exchange EXHF = 2075.22368701 + -V(xc)+E(xc) XCENC = 1533.65949465 + PAW double counting = 64488.16516754 -63915.35008619 + entropy T*S EENTRO = -0.00022888 + eigenvalues EBANDS = -4656.88590259 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -997.00541006 eV + + energy without entropy = -997.00518117 energy(sigma->0) = -997.00529561 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 32) --------------------------------------- + + + POTLOK: cpu time 0.2957: real time 0.2963 + SETDIJ: cpu time 3.7101: real time 3.7114 + EDDAV: cpu time 26.9102: real time 26.9281 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.9952: real time 31.0151 + + eigenvalue-minimisations : 2768 + total energy-change (2. order) : 0.1360648E+02 (-0.1208775E+02) + number of electron 762.0000036 magnetization -0.0000000 + augmentation part -14.1415322 magnetization 0.0196551 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53701.79570703 + -Hartree energ DENC = -12127.47286051 + -exchange EXHF = 2086.56245377 + -V(xc)+E(xc) XCENC = 1538.29965834 + PAW double counting = 64339.25834404 -63753.78745170 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4658.57632091 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -983.39892601 eV + + energy without entropy = -983.39892601 energy(sigma->0) = -983.39892601 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 33) --------------------------------------- + + + POTLOK: cpu time 0.2772: real time 0.2951 + SETDIJ: cpu time 3.6919: real time 3.6934 + EDDAV: cpu time 27.3243: real time 27.3434 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0773: real time 0.0773 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 31.3733: real time 31.4118 + + eigenvalue-minimisations : 3120 + total energy-change (2. order) :-0.1678761E+01 (-0.9310932E+01) + number of electron 762.0000036 magnetization 0.0000000 + augmentation part -13.7676739 magnetization 0.0283643 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53701.79570703 + -Hartree energ DENC = -12081.99574229 + -exchange EXHF = 2069.55447341 + -V(xc)+E(xc) XCENC = 1536.78093390 + PAW double counting = 64143.37302066 -63553.33750440 + entropy T*S EENTRO = -0.05209445 + eigenvalues EBANDS = -4691.71802445 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -985.07768665 eV + + energy without entropy = -985.02559220 energy(sigma->0) = -985.05163942 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 34) --------------------------------------- + + + POTLOK: cpu time 0.2832: real time 0.2963 + SETDIJ: cpu time 3.6975: real time 3.6994 + EDDAV: cpu time 27.5059: real time 27.5245 + DOS: cpu time 0.0016: real time 0.0015 + CHARGE: cpu time 0.0823: real time 0.0823 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 31.5716: real time 31.6052 + + eigenvalue-minimisations : 2960 + total energy-change (2. order) : 0.3030159E+01 (-0.7868846E+01) + number of electron 762.0000035 magnetization -0.0000000 + augmentation part -14.3916941 magnetization 0.0005124 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -53701.79570703 + -Hartree energ DENC = -12062.88492224 + -exchange EXHF = 2063.15833856 + -V(xc)+E(xc) XCENC = 1534.44986418 + PAW double counting = 64074.28989112 -63483.18010838 + entropy T*S EENTRO = -0.01262897 + eigenvalues EBANDS = -4700.18521293 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -982.04752768 eV + + energy without entropy = -982.03489871 energy(sigma->0) = -982.04121320 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 8( 35) --------------------------------------- + + + POTLOK: cpu time 0.2948: real time 0.2954 + SETDIJ: cpu time 3.6910: real time 3.6922 + EDDAV: cpu time 27.8847: real time 27.9014 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0765: real time 0.0765 + 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The forces and other quantities evaluated | +| might not be reliable so examine the results carefully. 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0.133743 -0.695012 -1.038209 + 4.03619 9.52074 6.73850 -0.640549 -1.707315 0.615702 + 1.21277 4.14896 9.39666 0.721436 -0.319577 -0.636595 + 4.11059 6.71532 9.59715 0.180793 -0.086309 -0.169104 + 6.77411 9.61730 9.30794 -0.279209 -0.722882 -0.326784 + 1.53915 9.51573 9.41229 -0.845578 -0.682801 -0.128031 + ----------------------------------------------------------------------------------- + total drift: 3.099302 -4.147945 8.423204 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -1039.36394494 eV + + energy without entropy= -1039.33665221 energy(sigma->0) = -1039.35029858 + + d Force = 0.8158926E+01[-0.419E+02, 0.582E+02] d Energy = 0.4324987E+02-0.351E+02 + d Force =-0.4097485E+03[-0.117E+04, 0.353E+03] d Ewald =-0.4419255E+03 0.322E+02 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 4.1059: real time 4.1076 + + +-------------------------------------------------------------------------------------------------------- + + + Conjugate gradient step on ions: + trial-energy change: -43.249872 1 .order -8.158926 -58.176297 41.858444 + (g-gl).g = 0.816E+02 g.g = 0.774E+02 gl.gl = 0.125E+03 + g(Force) = 0.774E+02 g(Stress)= 0.000E+00 ortho =-0.748E+01 + gamma = 0.65423 + trial = 0.80287 + opt step = 0.46692 (harmonic = 0.46692) maximal distance =0.36298283 + next E = -1013.030603 (d E = -16.91653) + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0271: real time 0.0690 + FEWALD: cpu time 0.0043: real time 0.0043 + + real space projection operators: + total allocation : 64575.25 KBytes + max/ min on nodes : 4802.94 3700.94 + + ORTHCH: cpu time 0.2122: real time 0.2123 + LOOP+: cpu time 1312.8687: real time 1314.2194 + + +--------------------------------------- Ionic step 9 ------------------------------------------- + + + + +--------------------------------------- Iteration 9( 1) --------------------------------------- + + + POTLOK: cpu time 0.2741: real time 0.2742 + SETDIJ: cpu time 3.8187: real time 3.8204 + EDDAV: cpu time 27.5770: real time 27.5964 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0784: real time 0.0784 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.7507: real time 31.7719 + + eigenvalue-minimisations : 3312 + total energy-change (2. order) :-0.4748198E+02 (-0.6884732E+03) + number of electron 762.0000008 magnetization -0.0000001 + augmentation part -4.7772355 magnetization -0.3142575 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54070.84662037 + -Hartree energ DENC = -11818.64595274 + -exchange EXHF = 2032.77271599 + -V(xc)+E(xc) XCENC = 1530.62971368 + PAW double counting = 64772.16368481 -64248.90093413 + entropy T*S EENTRO = -0.07411565 + eigenvalues EBANDS = -4548.29878416 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1057.08733459 eV + + energy without entropy = -1057.01321894 energy(sigma->0) = -1057.05027677 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 2) --------------------------------------- + + + POTLOK: cpu time 0.2789: real time 0.2967 + SETDIJ: cpu time 3.8627: real time 3.8644 + EDDAV: cpu time 27.5040: real time 27.5229 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.7252: real time 31.7637 + + eigenvalue-minimisations : 3032 + total energy-change (2. order) : 0.3932229E+02 (-0.2205140E+03) + number of electron 761.9999990 magnetization 0.0000000 + augmentation part -12.0285386 magnetization 0.1887743 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54070.84662037 + -Hartree energ DENC = -11801.70488489 + -exchange EXHF = 2046.94696096 + -V(xc)+E(xc) XCENC = 1527.55424585 + PAW double counting = 64667.13843491 -64127.33910614 + entropy T*S EENTRO = -0.00035865 + eigenvalues EBANDS = -4553.62667801 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.76504836 eV + + energy without entropy = -1017.76468970 energy(sigma->0) = -1017.76486903 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 3) --------------------------------------- + + + POTLOK: cpu time 0.2794: real time 0.2953 + SETDIJ: cpu time 3.7467: real time 3.7486 + EDDAV: cpu time 27.1455: real time 27.1647 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.2513: real time 31.2883 + + eigenvalue-minimisations : 2952 + total energy-change (2. order) : 0.9432086E+01 (-0.5919476E+02) + number of electron 761.9999980 magnetization -0.0000001 + augmentation part -13.9076942 magnetization 0.2176030 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54070.84662037 + -Hartree energ DENC = -11794.01985559 + -exchange EXHF = 2077.37606758 + -V(xc)+E(xc) XCENC = 1532.54865764 + PAW double counting = 64488.63928350 -63926.86815976 + entropy T*S EENTRO = -0.04953004 + eigenvalues EBANDS = -4609.22576359 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1008.33296264 eV + + energy without entropy = -1008.28343260 energy(sigma->0) = -1008.30819762 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 4) --------------------------------------- + + + POTLOK: cpu time 0.2817: real time 0.2962 + SETDIJ: cpu time 3.6994: real time 3.7013 + EDDAV: cpu time 27.9834: real time 28.0037 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0773: real time 0.0773 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.0443: real time 32.0810 + + eigenvalue-minimisations : 3288 + total energy-change (2. order) : 0.9617396E+01 (-0.2587993E+02) + number of electron 761.9999976 magnetization -0.0000001 + augmentation part -12.1982464 magnetization -0.1957824 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54070.84662037 + -Hartree energ DENC = -11796.78440546 + -exchange EXHF = 2077.73798673 + -V(xc)+E(xc) XCENC = 1535.38432298 + PAW double counting = 64024.98738659 -63445.33830536 + entropy T*S EENTRO = -0.00410463 + eigenvalues EBANDS = -4617.96478482 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -998.71556635 eV + + energy without entropy = -998.71146171 energy(sigma->0) = -998.71351403 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 5) --------------------------------------- + + + POTLOK: cpu time 0.2822: real time 0.2955 + SETDIJ: cpu time 3.7903: real time 3.7922 + EDDAV: cpu time 26.7910: real time 26.8093 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.1009: real time 0.1009 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.9669: real time 31.0003 + + eigenvalue-minimisations : 2704 + total energy-change (2. order) : 0.2865758E+01 (-0.6268876E+02) + number of electron 761.9999974 magnetization -0.0000002 + augmentation part -9.9047463 magnetization -0.6348862 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54070.84662037 + -Hartree energ DENC = -11739.05164240 + -exchange EXHF = 2056.34000696 + -V(xc)+E(xc) XCENC = 1532.07459007 + PAW double counting = 63733.61267719 -63155.59873203 + entropy T*S EENTRO = -0.03883817 + eigenvalues EBANDS = -4646.45420709 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -995.84980785 eV + + energy without entropy = -995.81096968 energy(sigma->0) = -995.83038876 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 6) --------------------------------------- + + + POTLOK: cpu time 0.2784: real time 0.2950 + SETDIJ: cpu time 3.7948: real time 3.7967 + EDDAV: cpu time 26.7058: real time 26.7236 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0786: real time 0.0786 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.8602: real time 30.8965 + + eigenvalue-minimisations : 2624 + total energy-change (2. order) :-0.2115620E+02 (-0.1691995E+03) + number of electron 761.9999971 magnetization -0.0000000 + augmentation part -11.6938610 magnetization -0.2107494 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54070.84662037 + -Hartree energ DENC = -11699.37331332 + -exchange EXHF = 2052.65304959 + -V(xc)+E(xc) XCENC = 1530.37302895 + PAW double counting = 63651.66442194 -63088.50658254 + entropy T*S EENTRO = -0.10132084 + eigenvalues EBANDS = -4686.98162468 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.00600329 eV + + energy without entropy = -1016.90468245 energy(sigma->0) = -1016.95534287 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 7) --------------------------------------- + + + POTLOK: cpu time 0.2812: real time 0.2971 + SETDIJ: cpu time 3.7035: real time 3.7053 + EDDAV: cpu time 27.7126: real time 27.7313 + DOS: cpu time 0.0018: real time 0.0018 + CHARGE: cpu time 0.0944: real time 0.0944 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.7943: real time 31.8307 + + eigenvalue-minimisations : 3032 + total energy-change (2. order) :-0.4790109E+01 (-0.4132384E+02) + number of electron 761.9999968 magnetization -0.0000001 + augmentation part -13.7781907 magnetization -0.0619474 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54070.84662037 + -Hartree energ DENC = -11712.69694852 + -exchange EXHF = 2058.91717437 + -V(xc)+E(xc) XCENC = 1530.20993185 + PAW double counting = 63518.66249366 -62944.25048672 + entropy T*S EENTRO = -0.05882739 + eigenvalues EBANDS = -4695.84578744 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.79611257 eV + + energy without entropy = -1021.73728518 energy(sigma->0) = -1021.76669887 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 8) --------------------------------------- + + + POTLOK: cpu time 0.2797: real time 0.2957 + SETDIJ: cpu time 3.6963: real time 3.6981 + EDDAV: cpu time 27.7959: real time 27.8147 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0776: real time 0.0780 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.8520: real time 31.8890 + + eigenvalue-minimisations : 3112 + total energy-change (2. order) : 0.2574766E+02 (-0.1060248E+02) + number of electron 761.9999968 magnetization -0.0000000 + augmentation part -14.7856757 magnetization 0.0942794 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54070.84662037 + -Hartree energ DENC = -11766.73452776 + -exchange EXHF = 2078.40196398 + -V(xc)+E(xc) XCENC = 1534.10676325 + PAW double counting = 63306.60744187 -62719.62163919 + entropy T*S EENTRO = -0.02056980 + eigenvalues EBANDS = -4652.05422700 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -996.04845702 eV + + energy without entropy = -996.02788723 energy(sigma->0) = -996.03817213 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 9) --------------------------------------- + + + POTLOK: cpu time 0.2808: real time 0.2957 + SETDIJ: cpu time 3.7119: real time 3.7139 + EDDAV: cpu time 28.1765: real time 28.1961 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 32.2491: real time 32.2858 + + eigenvalue-minimisations : 3328 + total energy-change (2. order) :-0.4073491E+01 (-0.1555054E+02) + number of electron 761.9999968 magnetization 0.0000000 + augmentation part -11.0032380 magnetization -0.0710982 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54070.84662037 + -Hartree energ DENC = -11769.06480359 + -exchange EXHF = 2074.37757026 + -V(xc)+E(xc) XCENC = 1535.10936573 + PAW double counting = 63115.30865305 -62521.56932225 + entropy T*S EENTRO = -0.00233206 + eigenvalues EBANDS = -4657.54741652 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1000.12194775 eV + + energy without entropy = -1000.11961569 energy(sigma->0) = -1000.12078172 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 10) --------------------------------------- + + + POTLOK: cpu time 0.2812: real time 0.2956 + SETDIJ: cpu time 3.8091: real time 3.8109 + EDDAV: cpu time 27.2641: real time 27.2829 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0790: real time 0.0790 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.4361: real time 31.4710 + + eigenvalue-minimisations : 3008 + total energy-change (2. order) :-0.9416633E+01 (-0.1828887E+03) + number of electron 761.9999969 magnetization 0.0000001 + augmentation part -8.0896024 magnetization -0.2399514 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54070.84662037 + -Hartree energ DENC = -11718.01438795 + -exchange EXHF = 2056.03309267 + -V(xc)+E(xc) XCENC = 1532.17051232 + PAW double counting = 63109.70734609 -62537.02133474 + entropy T*S EENTRO = -0.09814267 + eigenvalues EBANDS = -4675.58200382 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1009.53858046 eV + + energy without entropy = -1009.44043779 energy(sigma->0) = -1009.48950912 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 11) --------------------------------------- + + + POTLOK: cpu time 0.2948: real time 0.2955 + SETDIJ: cpu time 3.6982: real time 3.6995 + EDDAV: cpu time 27.6659: real time 27.6857 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0797: real time 0.0797 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.7410: real time 31.7628 + + eigenvalue-minimisations : 2656 + total energy-change (2. order) :-0.1272474E+02 (-0.6274378E+02) + number of electron 761.9999968 magnetization -0.0000001 + augmentation part -14.3408919 magnetization -0.0416138 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54070.84662037 + -Hartree energ DENC = -11725.68488787 + -exchange EXHF = 2036.02637473 + -V(xc)+E(xc) XCENC = 1527.49889868 + PAW double counting = 63114.73258719 -62547.18942306 + entropy T*S EENTRO = -0.02617707 + eigenvalues EBANDS = -4650.88703043 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1022.26332020 eV + + energy without entropy = -1022.23714313 energy(sigma->0) = -1022.25023167 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 12) --------------------------------------- + + + POTLOK: cpu time 0.2788: real time 0.2948 + SETDIJ: cpu time 3.7055: real time 3.7073 + EDDAV: cpu time 27.0675: real time 27.0854 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0779: real time 0.0779 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.1321: real time 31.1678 + + eigenvalue-minimisations : 2568 + total energy-change (2. order) : 0.1916140E+02 (-0.1979606E+02) + number of electron 761.9999966 magnetization 0.0000000 + augmentation part -15.4772762 magnetization 0.3029781 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54070.84662037 + -Hartree energ DENC = -11739.49418614 + -exchange EXHF = 2072.16638960 + -V(xc)+E(xc) XCENC = 1530.75098851 + PAW double counting = 63192.28988279 -62608.65106090 + entropy T*S EENTRO = -0.03675985 + eigenvalues EBANDS = -4673.39350918 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1003.10191755 eV + + energy without entropy = -1003.06515771 energy(sigma->0) = -1003.08353763 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 13) --------------------------------------- + + + POTLOK: cpu time 0.2955: real time 0.2961 + SETDIJ: cpu time 3.7048: real time 3.7061 + EDDAV: cpu time 28.0644: real time 28.0822 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0767: real time 0.0767 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.1440: real time 32.1637 + + eigenvalue-minimisations : 3112 + total energy-change (2. order) :-0.2974851E+01 (-0.2409381E+02) + number of electron 761.9999968 magnetization 0.0000001 + augmentation part -8.0953642 magnetization 0.0804759 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54070.84662037 + -Hartree energ DENC = -11794.09239756 + -exchange EXHF = 2086.60915150 + -V(xc)+E(xc) XCENC = 1536.11982837 + PAW double counting = 63075.95187285 -62481.22626173 + entropy T*S EENTRO = -0.03634307 + eigenvalues EBANDS = -4652.66895606 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1006.07676809 eV + + energy without entropy = -1006.04042501 energy(sigma->0) = -1006.05859655 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 14) --------------------------------------- + + + POTLOK: cpu time 0.2823: real time 0.2967 + SETDIJ: cpu time 3.8053: real time 3.8069 + EDDAV: cpu time 26.9475: real time 26.9639 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0796: real time 0.0800 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.1174: real time 31.1502 + + eigenvalue-minimisations : 2816 + total energy-change (2. order) :-0.1529145E+03 (-0.6272255E+03) + number of electron 761.9999969 magnetization -0.0000001 + augmentation part 0.2754684 magnetization -0.4981920 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54070.84662037 + -Hartree energ DENC = -11751.48609190 + -exchange EXHF = 2050.78207445 + -V(xc)+E(xc) XCENC = 1532.95744281 + PAW double counting = 63276.87067289 -62733.59980825 + entropy T*S EENTRO = -0.06172982 + eigenvalues EBANDS = -4757.72014708 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1158.99124927 eV + + energy without entropy = -1158.92951946 energy(sigma->0) = -1158.96038437 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 15) --------------------------------------- + + + POTLOK: cpu time 0.2816: real time 0.2956 + SETDIJ: cpu time 3.8065: real time 3.8083 + EDDAV: cpu time 27.0809: real time 27.0986 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0782: real time 0.0782 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.2499: real time 31.2833 + + eigenvalue-minimisations : 2576 + total energy-change (2. order) : 0.1012930E+03 (-0.2756066E+03) + number of electron 761.9999969 magnetization 0.0000001 + augmentation part -10.1052520 magnetization -0.0243744 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54070.84662037 + -Hartree energ DENC = -11769.10274621 + -exchange EXHF = 2022.30669422 + -V(xc)+E(xc) XCENC = 1525.46706127 + PAW double counting = 63201.28798837 -62670.39331218 + entropy T*S EENTRO = -0.03612899 + eigenvalues EBANDS = -4590.49412058 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1057.69822648 eV + + energy without entropy = -1057.66209749 energy(sigma->0) = -1057.68016198 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 16) --------------------------------------- + + + POTLOK: cpu time 0.2803: real time 0.2943 + SETDIJ: cpu time 3.6979: real time 3.6999 + EDDAV: cpu time 27.4788: real time 27.4967 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.5368: real time 31.5707 + + eigenvalue-minimisations : 2792 + total energy-change (2. order) : 0.3543105E+02 (-0.1059560E+03) + number of electron 761.9999967 magnetization -0.0000000 + augmentation part -14.4037672 magnetization -0.0565945 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54070.84662037 + -Hartree energ DENC = -11792.07775078 + -exchange EXHF = 2065.99945937 + -V(xc)+E(xc) XCENC = 1528.41949359 + PAW double counting = 63397.82940530 -62841.40938046 + entropy T*S EENTRO = -0.05448246 + eigenvalues EBANDS = -4604.24025622 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1022.26717403 eV + + energy without entropy = -1022.21269157 energy(sigma->0) = -1022.23993280 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 17) --------------------------------------- + + + POTLOK: cpu time 0.2800: real time 0.2949 + SETDIJ: cpu time 3.7043: real time 3.7058 + EDDAV: cpu time 27.6524: real time 27.6722 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0767: real time 0.0767 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.7159: real time 31.7521 + + eigenvalue-minimisations : 3016 + total energy-change (2. order) :-0.3365809E+00 (-0.5047504E+02) + number of electron 761.9999967 magnetization 0.0000000 + augmentation part -6.1724392 magnetization 0.2075719 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54070.84662037 + -Hartree energ DENC = -11849.71883938 + -exchange EXHF = 2092.88230063 + -V(xc)+E(xc) XCENC = 1536.39612600 + PAW double counting = 63305.26346072 -62726.44107912 + entropy T*S EENTRO = -0.01210175 + eigenvalues EBANDS = -4604.23995970 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1022.60375497 eV + + energy without entropy = -1022.59165322 energy(sigma->0) = -1022.59770409 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 18) --------------------------------------- + + + POTLOK: cpu time 0.2953: real time 0.2955 + SETDIJ: cpu time 3.7448: real time 3.7468 + EDDAV: cpu time 26.5526: real time 26.5717 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0785: real time 0.0785 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.6736: real time 30.6949 + + eigenvalue-minimisations : 2504 + total energy-change (2. order) :-0.1535413E+03 (-0.7241868E+03) + number of electron 761.9999969 magnetization 0.0000000 + augmentation part -0.3584791 magnetization -0.2277016 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54070.84662037 + -Hartree energ DENC = -11776.80772583 + -exchange EXHF = 2043.63132429 + -V(xc)+E(xc) XCENC = 1532.94905558 + PAW double counting = 63717.60086176 -63199.31653276 + entropy T*S EENTRO = -0.04000778 + eigenvalues EBANDS = -4717.42836213 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1176.14504925 eV + + energy without entropy = -1176.10504146 energy(sigma->0) = -1176.12504536 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 19) --------------------------------------- + + + POTLOK: cpu time 0.2792: real time 0.2961 + SETDIJ: cpu time 3.7993: real time 3.8013 + EDDAV: cpu time 27.0746: real time 27.0922 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.2331: real time 31.2697 + + eigenvalue-minimisations : 2592 + total energy-change (2. order) : 0.1378390E+03 (-0.1779982E+03) + number of electron 761.9999968 magnetization 0.0000001 + augmentation part -13.8351207 magnetization -0.3198427 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54070.84662037 + -Hartree energ DENC = -11745.83493528 + -exchange EXHF = 2018.23537369 + -V(xc)+E(xc) XCENC = 1524.45594149 + PAW double counting = 63201.61787175 -62677.21212540 + entropy T*S EENTRO = -0.04337839 + eigenvalues EBANDS = -4582.79109452 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1038.30600904 eV + + energy without entropy = -1038.26263064 energy(sigma->0) = -1038.28431984 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 20) --------------------------------------- + + + POTLOK: cpu time 0.2874: real time 0.2965 + SETDIJ: cpu time 3.7829: real time 3.7847 + EDDAV: cpu time 27.8268: real time 27.8460 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.9776: real time 32.0077 + + eigenvalue-minimisations : 3136 + total energy-change (2. order) : 0.2424282E+02 (-0.5195219E+02) + number of electron 761.9999967 magnetization -0.0000001 + augmentation part -14.0124711 magnetization -0.1239252 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54070.84662037 + -Hartree energ DENC = -11732.97217941 + -exchange EXHF = 2073.05193826 + -V(xc)+E(xc) XCENC = 1528.87259913 + PAW double counting = 63349.23087613 -62787.42098440 + entropy T*S EENTRO = -0.03315267 + eigenvalues EBANDS = -4668.05861906 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.06318440 eV + + energy without entropy = -1014.03003173 energy(sigma->0) = -1014.04660806 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 21) --------------------------------------- + + + POTLOK: cpu time 0.2815: real time 0.2960 + SETDIJ: cpu time 3.7022: real time 3.7040 + EDDAV: cpu time 27.0987: real time 27.1171 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0764: real time 0.0764 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.1612: real time 31.1959 + + eigenvalue-minimisations : 2944 + total energy-change (2. order) : 0.2126841E+01 (-0.4530948E+02) + number of electron 761.9999970 magnetization 0.0000003 + augmentation part -6.5505450 magnetization 0.1374691 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54070.84662037 + -Hartree energ DENC = -11815.63842576 + -exchange EXHF = 2091.24792539 + -V(xc)+E(xc) XCENC = 1536.39662518 + PAW double counting = 63176.84633003 -62597.13596989 + entropy T*S EENTRO = -0.01373252 + eigenvalues EBANDS = -4626.90543384 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1011.93634378 eV + + energy without entropy = -1011.92261126 energy(sigma->0) = -1011.92947752 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 22) --------------------------------------- + + + POTLOK: cpu time 0.2926: real time 0.2962 + SETDIJ: cpu time 3.7514: real time 3.7527 + EDDAV: cpu time 26.8820: real time 26.9001 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0781: real time 0.0781 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.0063: real time 31.0293 + + eigenvalue-minimisations : 2776 + total energy-change (2. order) :-0.1347000E+03 (-0.6387599E+03) + number of electron 761.9999970 magnetization -0.0000002 + augmentation part -0.6604612 magnetization 0.2494797 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54070.84662037 + -Hartree energ DENC = -11751.93001121 + -exchange EXHF = 2043.13237280 + -V(xc)+E(xc) XCENC = 1532.36649650 + PAW double counting = 63402.69710004 -62874.29304338 + entropy T*S EENTRO = -0.02366116 + eigenvalues EBANDS = -4721.85195430 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1146.63636308 eV + + energy without entropy = -1146.61270192 energy(sigma->0) = -1146.62453250 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 23) --------------------------------------- + + + POTLOK: cpu time 0.2947: real time 0.2954 + SETDIJ: cpu time 3.8017: real time 3.8031 + EDDAV: cpu time 26.6588: real time 26.6781 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.8352: real time 30.8566 + + eigenvalue-minimisations : 2464 + total energy-change (2. order) : 0.1093504E+03 (-0.1800174E+03) + number of electron 761.9999967 magnetization 0.0000001 + augmentation part -14.3272912 magnetization 0.3053200 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54070.84662037 + -Hartree energ DENC = -11742.69761829 + -exchange EXHF = 2020.23925846 + -V(xc)+E(xc) XCENC = 1524.80983983 + PAW double counting = 63070.67662792 -62541.68646026 + entropy T*S EENTRO = -0.05304870 + eigenvalues EBANDS = -4591.84085630 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1037.28591970 eV + + energy without entropy = -1037.23287100 energy(sigma->0) = -1037.25939535 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 24) --------------------------------------- + + + POTLOK: cpu time 0.2834: real time 0.2969 + SETDIJ: cpu time 3.7770: real time 3.7783 + EDDAV: cpu time 27.7401: real time 27.7595 + DOS: cpu time 0.0016: real time 0.0015 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.8806: real time 31.9148 + + eigenvalue-minimisations : 3032 + total energy-change (2. order) : 0.2821136E+02 (-0.5128996E+02) + number of electron 761.9999966 magnetization -0.0000000 + augmentation part -14.2885029 magnetization 0.2181977 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54070.84662037 + -Hartree energ DENC = -11731.76202360 + -exchange EXHF = 2075.15080777 + -V(xc)+E(xc) XCENC = 1529.38523202 + PAW double counting = 63275.66547080 -62710.17767804 + entropy T*S EENTRO = -0.03461124 + eigenvalues EBANDS = -4670.56809321 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1009.07455788 eV + + energy without entropy = -1009.03994664 energy(sigma->0) = -1009.05725226 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 25) --------------------------------------- + + + POTLOK: cpu time 0.2963: real time 0.2963 + SETDIJ: cpu time 3.6917: real time 3.6936 + EDDAV: cpu time 27.8228: real time 27.8441 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.8911: real time 31.9144 + + eigenvalue-minimisations : 3072 + total energy-change (2. order) :-0.1021276E+02 (-0.3477247E+02) + number of electron 761.9999968 magnetization 0.0000001 + augmentation part -5.7969545 magnetization 0.1446357 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54070.84662037 + -Hartree energ DENC = -11813.15118862 + -exchange EXHF = 2091.00424060 + -V(xc)+E(xc) XCENC = 1536.87604968 + PAW double counting = 63096.78416763 -62513.69839617 + entropy T*S EENTRO = -0.05167520 + eigenvalues EBANDS = -4640.31685330 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.28731775 eV + + energy without entropy = -1019.23564256 energy(sigma->0) = -1019.26148015 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 26) --------------------------------------- + + + POTLOK: cpu time 0.2798: real time 0.2959 + SETDIJ: cpu time 3.7485: real time 3.7504 + EDDAV: cpu time 26.8037: real time 26.8224 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0773: real time 0.0773 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.9118: real time 30.9485 + + eigenvalue-minimisations : 2608 + total energy-change (2. order) :-0.1899095E+03 (-0.8261761E+03) + number of electron 761.9999969 magnetization 0.0000001 + augmentation part 0.0943378 magnetization 0.3082684 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54070.84662037 + -Hartree energ DENC = -11763.85929697 + -exchange EXHF = 2045.04451983 + -V(xc)+E(xc) XCENC = 1532.78609832 + PAW double counting = 63469.86135938 -62952.82103240 + entropy T*S EENTRO = -0.02296571 + eigenvalues EBANDS = -4763.45180231 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1209.19678223 eV + + energy without entropy = -1209.17381652 energy(sigma->0) = -1209.18529937 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 27) --------------------------------------- + + + POTLOK: cpu time 0.2797: real time 0.2962 + SETDIJ: cpu time 3.8126: real time 3.8145 + EDDAV: cpu time 27.0450: real time 27.0648 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.2174: real time 31.2557 + + eigenvalue-minimisations : 2600 + total energy-change (2. order) : 0.1480060E+03 (-0.2753539E+03) + number of electron 761.9999969 magnetization 0.0000000 + augmentation part -12.3684447 magnetization -0.2689265 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54070.84662037 + -Hartree energ DENC = -11751.65060344 + -exchange EXHF = 2023.50699944 + -V(xc)+E(xc) XCENC = 1524.73663495 + PAW double counting = 63037.30338702 -62517.54917292 + entropy T*S EENTRO = -0.01797881 + eigenvalues EBANDS = -4600.78636720 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1061.19076332 eV + + energy without entropy = -1061.17278451 energy(sigma->0) = -1061.18177391 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 28) --------------------------------------- + + + POTLOK: cpu time 0.2812: real time 0.2959 + SETDIJ: cpu time 3.7942: real time 3.7957 + EDDAV: cpu time 27.2851: real time 27.3039 + DOS: cpu time 0.0016: real time 0.0015 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.4408: real time 31.4758 + + eigenvalue-minimisations : 2904 + total energy-change (2. order) : 0.4780195E+02 (-0.7932700E+02) + number of electron 761.9999967 magnetization 0.0000000 + augmentation part -14.4193108 magnetization -0.0765361 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54070.84662037 + -Hartree energ DENC = -11739.35474501 + -exchange EXHF = 2070.71118068 + -V(xc)+E(xc) XCENC = 1528.41773720 + PAW double counting = 63189.32133685 -62631.60255335 + entropy T*S EENTRO = -0.06613030 + eigenvalues EBANDS = -4654.08197937 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.38881567 eV + + energy without entropy = -1013.32268538 energy(sigma->0) = -1013.35575053 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 29) --------------------------------------- + + + POTLOK: cpu time 0.2950: real time 0.2952 + SETDIJ: cpu time 3.6982: real time 3.6999 + EDDAV: cpu time 27.7141: real time 27.7327 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0771: real time 0.0776 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 31.7869: real time 31.8079 + + eigenvalue-minimisations : 3048 + total energy-change (2. order) :-0.6766174E+01 (-0.5064294E+02) + number of electron 761.9999968 magnetization -0.0000000 + augmentation part -5.7555014 magnetization 0.0203488 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54070.84662037 + -Hartree energ DENC = -11821.53655693 + -exchange EXHF = 2093.83325347 + -V(xc)+E(xc) XCENC = 1536.77765086 + PAW double counting = 63033.12256416 -62453.69648490 + entropy T*S EENTRO = -0.00057676 + eigenvalues EBANDS = -4631.92117745 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.15498993 eV + + energy without entropy = -1020.15441316 energy(sigma->0) = -1020.15470154 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 30) --------------------------------------- + + + POTLOK: cpu time 0.2938: real time 0.2939 + SETDIJ: cpu time 3.7544: real time 3.7562 + EDDAV: cpu time 26.6742: real time 26.6919 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0797: real time 0.0797 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.8046: real time 30.8242 + + eigenvalue-minimisations : 2568 + total energy-change (2. order) :-0.1570871E+03 (-0.7922795E+03) + number of electron 761.9999969 magnetization 0.0000004 + augmentation part -0.5496879 magnetization -0.4775967 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54070.84662037 + -Hartree energ DENC = -11747.89169552 + -exchange EXHF = 2039.90868417 + -V(xc)+E(xc) XCENC = 1531.84663706 + PAW double counting = 63390.27455165 -62871.89324804 + entropy T*S EENTRO = -0.05806822 + eigenvalues EBANDS = -4742.69532002 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1177.24212130 eV + + energy without entropy = -1177.18405308 energy(sigma->0) = -1177.21308719 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 31) --------------------------------------- + + + POTLOK: cpu time 0.2781: real time 0.2952 + SETDIJ: cpu time 3.8208: real time 3.8221 + EDDAV: cpu time 27.0725: real time 27.0922 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0955: real time 0.0955 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.2695: real time 31.3076 + + eigenvalue-minimisations : 2584 + total energy-change (2. order) : 0.1273545E+03 (-0.2037675E+03) + number of electron 761.9999968 magnetization -0.0000003 + augmentation part -13.4458441 magnetization -0.2920155 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54070.84662037 + -Hartree energ DENC = -11744.28600234 + -exchange EXHF = 2019.19421305 + -V(xc)+E(xc) XCENC = 1523.50791364 + PAW double counting = 62889.49359200 -62362.14259818 + entropy T*S EENTRO = -0.01182489 + eigenvalues EBANDS = -4598.90927562 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1049.88764472 eV + + energy without entropy = -1049.87581983 energy(sigma->0) = -1049.88173227 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 32) --------------------------------------- + + + POTLOK: cpu time 0.3163: real time 0.3164 + SETDIJ: cpu time 3.7932: real time 3.7949 + EDDAV: cpu time 27.3745: real time 27.3923 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0789: real time 0.0789 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.5654: real time 31.5850 + + eigenvalue-minimisations : 3128 + total energy-change (2. order) : 0.3792949E+02 (-0.3938233E+02) + number of electron 761.9999967 magnetization 0.0000001 + augmentation part -14.2333499 magnetization -0.0475260 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54070.84662037 + -Hartree energ DENC = -11757.16855978 + -exchange EXHF = 2079.28826872 + -V(xc)+E(xc) XCENC = 1530.20578149 + PAW double counting = 63118.69122465 -62555.80833758 + entropy T*S EENTRO = -0.02846866 + eigenvalues EBANDS = -4650.40440394 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1011.95815749 eV + + energy without entropy = -1011.92968882 energy(sigma->0) = -1011.94392315 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 33) --------------------------------------- + + + POTLOK: cpu time 0.2794: real time 0.2958 + SETDIJ: cpu time 3.6979: real time 3.6993 + EDDAV: cpu time 27.5616: real time 27.5802 + DOS: cpu time 0.0015: real time 0.0014 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.6186: real time 31.6551 + + eigenvalue-minimisations : 3112 + total energy-change (2. order) : 0.2965177E+01 (-0.3219030E+02) + number of electron 761.9999968 magnetization -0.0000001 + augmentation part -7.3928692 magnetization -0.4267029 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54070.84662037 + -Hartree energ DENC = -11830.82173863 + -exchange EXHF = 2094.21639778 + -V(xc)+E(xc) XCENC = 1538.13316879 + PAW double counting = 62961.05540192 -62379.85996792 + entropy T*S EENTRO = -0.02486611 + eigenvalues EBANDS = -4614.95771402 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1008.99298057 eV + + energy without entropy = -1008.96811446 energy(sigma->0) = -1008.98054751 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 34) --------------------------------------- + + + POTLOK: cpu time 0.2782: real time 0.2948 + SETDIJ: cpu time 3.8037: real time 3.8055 + EDDAV: cpu time 26.8421: real time 26.8598 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0801: real time 0.0801 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.0065: real time 31.0427 + + eigenvalue-minimisations : 2680 + total energy-change (2. order) :-0.1022126E+03 (-0.5218697E+03) + number of electron 761.9999968 magnetization 0.0000004 + augmentation part -1.9692233 magnetization -0.4247327 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54070.84662037 + -Hartree energ DENC = -11736.82995081 + -exchange EXHF = 2040.87831427 + -V(xc)+E(xc) XCENC = 1532.24994627 + PAW double counting = 63140.37943671 -62602.59123622 + entropy T*S EENTRO = -0.13064369 + eigenvalues EBANDS = -4708.42780233 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1111.20559817 eV + + energy without entropy = -1111.07495448 energy(sigma->0) = -1111.14027632 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 35) --------------------------------------- + + + POTLOK: cpu time 0.2958: real time 0.2959 + SETDIJ: cpu time 3.8072: real time 3.8091 + EDDAV: cpu time 27.8004: real time 27.8192 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0769: real time 0.0769 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 31.9827: real time 32.0035 + + eigenvalue-minimisations : 2712 + total energy-change (2. order) : 0.9941577E+02 (-0.6446432E+02) + number of electron 761.9999967 magnetization -0.0000003 + augmentation part -15.2636250 magnetization -0.0572820 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54070.84662037 + -Hartree energ DENC = -11734.32920542 + -exchange EXHF = 2019.76488074 + -V(xc)+E(xc) XCENC = 1524.40448229 + PAW double counting = 62903.35978328 -62359.40558282 + entropy T*S EENTRO = -0.00000002 + eigenvalues EBANDS = -4588.85052114 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1011.78982546 eV + + energy without entropy = -1011.78982545 energy(sigma->0) = -1011.78982545 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 36) --------------------------------------- + + + POTLOK: cpu time 0.2807: real time 0.2960 + SETDIJ: cpu time 3.7086: real time 3.7105 + EDDAV: cpu time 27.1601: real time 27.1775 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.2295: real time 31.2641 + + eigenvalue-minimisations : 2952 + total energy-change (2. order) : 0.1598679E+02 (-0.2695098E+02) + number of electron 761.9999966 magnetization 0.0000001 + augmentation part -15.3881215 magnetization -0.2832357 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54070.84662037 + -Hartree energ DENC = -11743.83464101 + -exchange EXHF = 2083.59651402 + -V(xc)+E(xc) XCENC = 1530.86461586 + PAW double counting = 63235.70672429 -62661.36403600 + entropy T*S EENTRO = -0.01147745 + eigenvalues EBANDS = -4664.02707582 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -995.80303848 eV + + energy without entropy = -995.79156103 energy(sigma->0) = -995.79729975 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 37) --------------------------------------- + + + POTLOK: cpu time 0.3412: real time 0.3419 + SETDIJ: cpu time 3.6941: real time 3.6955 + EDDAV: cpu time 27.2148: real time 27.2333 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0772: real time 0.0777 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.3298: real time 31.3508 + + eigenvalue-minimisations : 2992 + total energy-change (2. order) :-0.2148052E+02 (-0.1690369E+02) + number of electron 761.9999969 magnetization -0.0000000 + augmentation part -6.1261989 magnetization -0.0263608 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54070.84662037 + -Hartree energ DENC = -11805.15919107 + -exchange EXHF = 2093.85275412 + -V(xc)+E(xc) XCENC = 1537.65026269 + PAW double counting = 63022.12872276 -62433.42073341 + entropy T*S EENTRO = -0.03638501 + eigenvalues EBANDS = -4655.56532255 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.28355485 eV + + energy without entropy = -1017.24716984 energy(sigma->0) = -1017.26536234 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 38) --------------------------------------- + + + POTLOK: cpu time 0.2819: real time 0.2961 + SETDIJ: cpu time 3.7457: real time 3.7478 + EDDAV: cpu time 26.6047: real time 26.6220 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0784: real time 0.0784 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.7132: real time 30.7467 + + eigenvalue-minimisations : 2528 + total energy-change (2. order) :-0.1850234E+03 (-0.7789110E+03) + number of electron 761.9999972 magnetization -0.0000001 + augmentation part 3.1039695 magnetization -0.4811284 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54070.84662037 + -Hartree energ DENC = -11752.72976048 + -exchange EXHF = 2046.20369066 + -V(xc)+E(xc) XCENC = 1533.10293135 + PAW double counting = 63185.16983983 -62659.85703117 + entropy T*S EENTRO = -0.11497903 + eigenvalues EBANDS = -4777.34798123 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1202.30695244 eV + + energy without entropy = -1202.19197341 energy(sigma->0) = -1202.24946292 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 9( 39) --------------------------------------- + + + POTLOK: cpu time 0.2792: real time 0.2964 + SETDIJ: cpu time 3.8053: real time 3.8066 + EDDAV: cpu time 27.4121: real time 27.4326 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.5764: real time 31.6154 + + eigenvalue-minimisations : 2472 + total energy-change (2. order) : 0.1915287E+03 (-0.1647422E+03) + number of electron 761.9999969 magnetization 0.0000003 + augmentation part -12.7614159 magnetization -0.2081591 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54070.84662037 + -Hartree 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The forces and other quantities evaluated | +| might not be reliable so examine the results carefully. 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+-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 4.0628: real time 4.0647 + + +-------------------------------------------------------------------------------------------------------- + + + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0269: real time 0.1298 + FEWALD: cpu time 0.0043: real time 0.0043 + + real space projection operators: + total allocation : 64564.50 KBytes + max/ min on nodes : 4807.06 3706.94 + + ORTHCH: cpu time 0.2127: real time 0.2127 + LOOP+: cpu time 1323.0044: real time 1324.4131 + + +--------------------------------------- Ionic step 10 ------------------------------------------- + + + + +--------------------------------------- Iteration 10( 1) --------------------------------------- + + + POTLOK: cpu time 0.2737: real time 0.2742 + SETDIJ: cpu time 3.7926: real time 3.7944 + EDDAV: cpu time 26.5689: real time 26.5860 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0785: real time 0.0785 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.7163: real time 30.7357 + + eigenvalue-minimisations : 2464 + total energy-change (2. order) : 0.1349666E+03 (-0.6113511E+03) + number of electron 762.0000009 magnetization 0.0000003 + augmentation part -13.2654497 magnetization -0.1812302 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54174.70157472 + -Hartree energ DENC = -11705.56957804 + -exchange EXHF = 2085.34715835 + -V(xc)+E(xc) XCENC = 1536.48733888 + PAW double counting = 63057.32363828 -62482.52793155 + entropy T*S EENTRO = -0.04182587 + eigenvalues EBANDS = -4486.24184532 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -875.81166199 eV + + energy without entropy = -875.76983612 energy(sigma->0) = -875.79074905 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 2) --------------------------------------- + + + POTLOK: cpu time 0.2809: real time 0.2970 + SETDIJ: cpu time 3.6889: real time 3.6909 + EDDAV: cpu time 27.7858: real time 27.8049 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0791: real time 0.0791 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.8373: real time 31.8744 + + eigenvalue-minimisations : 3072 + total energy-change (2. order) :-0.1158727E+03 (-0.9196562E+02) + number of electron 762.0000034 magnetization -0.0000002 + augmentation part -12.9282510 magnetization -0.0652410 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54174.70157472 + -Hartree energ DENC = -11565.93234732 + -exchange EXHF = 2047.73119446 + -V(xc)+E(xc) XCENC = 1529.77719641 + PAW double counting = 63658.72652515 -63077.61825636 + entropy T*S EENTRO = -0.03481345 + eigenvalues EBANDS = -4703.74523141 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -991.68434924 eV + + energy without entropy = -991.64953578 energy(sigma->0) = -991.66694251 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 3) --------------------------------------- + + + POTLOK: cpu time 0.2790: real time 0.2973 + SETDIJ: cpu time 3.7065: real time 3.7084 + EDDAV: cpu time 27.9184: real time 27.9376 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.9839: real time 32.0232 + + eigenvalue-minimisations : 3096 + total energy-change (2. order) :-0.1409121E+02 (-0.1442999E+02) + number of electron 762.0000049 magnetization 0.0000000 + augmentation part -14.0166947 magnetization -0.0091264 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54174.70157472 + -Hartree energ DENC = -11572.68673871 + -exchange EXHF = 2062.45016795 + -V(xc)+E(xc) XCENC = 1529.96779315 + PAW double counting = 63476.09394033 -62891.66027599 + entropy T*S EENTRO = -0.05190813 + eigenvalues EBANDS = -4729.29991969 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1005.77555782 eV + + energy without entropy = -1005.72364969 energy(sigma->0) = -1005.74960376 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 4) --------------------------------------- + + + POTLOK: cpu time 0.2795: real time 0.2959 + SETDIJ: cpu time 3.6897: real time 3.6914 + EDDAV: cpu time 28.1817: real time 28.1998 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.2312: real time 32.2675 + + eigenvalue-minimisations : 3520 + total energy-change (2. order) : 0.2143863E+01 (-0.7876895E+01) + number of electron 762.0000058 magnetization -0.0000000 + augmentation part -14.3394198 magnetization -0.0746051 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54174.70157472 + -Hartree energ DENC = -11608.75786125 + -exchange EXHF = 2073.87032240 + -V(xc)+E(xc) XCENC = 1532.64776177 + PAW double counting = 63283.46256609 -62693.96689273 + entropy T*S EENTRO = -0.02896273 + eigenvalues EBANDS = -4710.27001153 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1003.63169471 eV + + energy without entropy = -1003.60273198 energy(sigma->0) = -1003.61721335 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 5) --------------------------------------- + + + POTLOK: cpu time 0.2791: real time 0.2966 + SETDIJ: cpu time 3.7009: real time 3.7022 + EDDAV: cpu time 28.0000: real time 28.0190 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0792: real time 0.0792 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.0617: real time 32.0995 + + eigenvalue-minimisations : 3256 + total energy-change (2. order) :-0.6814372E+00 (-0.1085469E+02) + number of electron 762.0000064 magnetization -0.0000000 + augmentation part -14.2675315 magnetization -0.0236239 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54174.70157472 + -Hartree energ DENC = -11625.55804287 + -exchange EXHF = 2073.49827958 + -V(xc)+E(xc) XCENC = 1533.64591910 + PAW double counting = 63055.44445598 -62462.43852956 + entropy T*S EENTRO = -0.00405149 + eigenvalues EBANDS = -4698.31254595 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1004.31313194 eV + + energy without entropy = -1004.30908044 energy(sigma->0) = -1004.31110619 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 6) --------------------------------------- + + + POTLOK: cpu time 0.2941: real time 0.2952 + SETDIJ: cpu time 3.6898: real time 3.6912 + EDDAV: cpu time 27.0752: real time 27.0947 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0796: real time 0.0796 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.1412: real time 31.1632 + + eigenvalue-minimisations : 2824 + total energy-change (2. order) : 0.1129318E+01 (-0.8358929E+01) + number of electron 762.0000067 magnetization -0.0000000 + augmentation part -14.5673879 magnetization 0.0010015 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54174.70157472 + -Hartree energ DENC = -11628.22961517 + -exchange EXHF = 2070.34372219 + -V(xc)+E(xc) XCENC = 1533.37710709 + PAW double counting = 62910.28246366 -62315.36682632 + entropy T*S EENTRO = -0.04190140 + eigenvalues EBANDS = -4692.96014698 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1003.18381366 eV + + energy without entropy = -1003.14191225 energy(sigma->0) = -1003.16286295 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 7) --------------------------------------- + + + POTLOK: cpu time 0.2803: real time 0.2946 + SETDIJ: cpu time 3.6916: real time 3.6933 + EDDAV: cpu time 27.7712: real time 27.7886 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0781: real time 0.0781 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 31.8238: real time 31.8573 + + eigenvalue-minimisations : 3032 + total energy-change (2. order) : 0.2292819E+00 (-0.3769796E+01) + number of electron 762.0000069 magnetization 0.0000000 + augmentation part -15.2038836 magnetization 0.1014620 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54174.70157472 + -Hartree energ DENC = -11626.88730044 + -exchange EXHF = 2068.85327731 + -V(xc)+E(xc) XCENC = 1533.29341166 + PAW double counting = 62821.09560610 -62224.31823851 + entropy T*S EENTRO = -0.02653555 + eigenvalues EBANDS = -4694.37613557 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1002.95453173 eV + + energy without entropy = -1002.92799618 energy(sigma->0) = -1002.94126396 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 8) --------------------------------------- + + + POTLOK: cpu time 0.2784: real time 0.2956 + SETDIJ: cpu time 3.6992: real time 3.7005 + EDDAV: cpu time 27.4389: real time 27.4576 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.4966: real time 31.5338 + + eigenvalue-minimisations : 2976 + total energy-change (2. order) : 0.7538581E+00 (-0.2013131E+01) + number of electron 762.0000070 magnetization -0.0000000 + augmentation part -15.5048931 magnetization 0.2216293 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54174.70157472 + -Hartree energ DENC = -11627.69070206 + -exchange EXHF = 2071.39956337 + -V(xc)+E(xc) XCENC = 1533.54254344 + PAW double counting = 62762.68012840 -62163.16783116 + entropy T*S EENTRO = -0.04215497 + eigenvalues EBANDS = -4698.33360388 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1002.20067359 eV + + energy without entropy = -1002.15851862 energy(sigma->0) = -1002.17959611 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 9) --------------------------------------- + + + POTLOK: cpu time 0.2795: real time 0.2955 + SETDIJ: cpu time 3.6977: real time 3.6996 + EDDAV: cpu time 27.8400: real time 27.8590 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0764: real time 0.0764 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.8957: real time 31.9326 + + eigenvalue-minimisations : 3192 + total energy-change (2. order) :-0.9789101E+00 (-0.1387095E+01) + number of electron 762.0000071 magnetization -0.0000000 + augmentation part -15.5013022 magnetization 0.2545841 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54174.70157472 + -Hartree energ DENC = -11627.66219053 + -exchange EXHF = 2071.70119738 + -V(xc)+E(xc) XCENC = 1533.73004485 + PAW double counting = 62709.15562665 -62107.51030356 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4702.00534173 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1003.17958368 eV + + energy without entropy = -1003.17958368 energy(sigma->0) = -1003.17958368 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 10) --------------------------------------- + + + POTLOK: cpu time 0.2787: real time 0.2959 + SETDIJ: cpu time 3.6956: real time 3.6974 + EDDAV: cpu time 27.2756: real time 27.2942 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0768: real time 0.0768 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.3288: real time 31.3664 + + eigenvalue-minimisations : 2968 + total energy-change (2. order) : 0.4124688E+00 (-0.7547244E+00) + number of electron 762.0000071 magnetization 0.0000000 + augmentation part -15.4165418 magnetization 0.0632690 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54174.70157472 + -Hartree energ DENC = -11621.67425400 + -exchange EXHF = 2071.38648078 + -V(xc)+E(xc) XCENC = 1533.72427951 + PAW double counting = 62666.24392759 -62063.65949478 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4708.19943728 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1002.76711491 eV + + energy without entropy = -1002.76711491 energy(sigma->0) = -1002.76711491 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 11) --------------------------------------- + + + POTLOK: cpu time 0.2952: real time 0.2959 + SETDIJ: cpu time 3.6908: real time 3.6921 + EDDAV: cpu time 27.3884: real time 27.4083 + DOS: cpu time 0.0106: real time 0.0114 + CHARGE: cpu time 0.0876: real time 0.0882 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.4747: real time 31.4980 + + eigenvalue-minimisations : 3040 + total energy-change (2. order) :-0.2430646E+01 (-0.2491529E+01) + number of electron 762.0000071 magnetization 0.0000000 + augmentation part -15.4144795 magnetization 0.0767112 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54174.70157472 + -Hartree energ DENC = -11621.73226106 + -exchange EXHF = 2071.88515534 + -V(xc)+E(xc) XCENC = 1533.42484154 + PAW double counting = 62654.95810589 -62052.05465401 + entropy T*S EENTRO = -0.00592463 + eigenvalues EBANDS = -4711.08440682 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1005.19776049 eV + + energy without entropy = -1005.19183585 energy(sigma->0) = -1005.19479817 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 12) --------------------------------------- + + + POTLOK: cpu time 0.2924: real time 0.3051 + SETDIJ: cpu time 3.6933: real time 3.6955 + EDDAV: cpu time 27.3167: real time 27.3341 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0790: real time 0.0790 + MIXING: cpu time 0.0012: real time 0.0012 + -------------------------------------------- + LOOP: cpu time 31.3828: real time 31.4150 + + eigenvalue-minimisations : 3024 + total energy-change (2. order) : 0.3215126E+01 (-0.1412880E+01) + number of electron 762.0000071 magnetization 0.0000000 + augmentation part -15.3999076 magnetization 0.1192009 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54174.70157472 + -Hartree energ DENC = -11626.37543051 + -exchange EXHF = 2073.26932163 + -V(xc)+E(xc) XCENC = 1533.71905578 + PAW double counting = 62648.25746954 -62045.40949551 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4704.85493820 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1001.98263399 eV + + energy without entropy = -1001.98263399 energy(sigma->0) = -1001.98263399 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 13) --------------------------------------- + + + POTLOK: cpu time 0.2998: real time 0.3006 + SETDIJ: cpu time 3.7031: real time 3.7043 + EDDAV: cpu time 27.2473: real time 27.2645 + DOS: cpu time 0.0016: real time 0.0020 + CHARGE: cpu time 0.0783: real time 0.0783 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.3310: real time 31.3505 + + eigenvalue-minimisations : 2952 + total energy-change (2. order) :-0.5245984E+01 (-0.5787497E+01) + number of electron 762.0000071 magnetization -0.0000001 + augmentation part -15.3475446 magnetization -0.0118813 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54174.70157472 + -Hartree energ DENC = -11627.71967940 + -exchange EXHF = 2072.10767169 + -V(xc)+E(xc) XCENC = 1533.28289559 + PAW double counting = 62643.21029114 -62040.11845800 + entropy T*S EENTRO = -0.02368149 + eigenvalues EBANDS = -4707.37904098 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1007.22861817 eV + + energy without entropy = -1007.20493668 energy(sigma->0) = -1007.21677742 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 14) --------------------------------------- + + + POTLOK: cpu time 0.2798: real time 0.2975 + SETDIJ: cpu time 3.6867: real time 3.6885 + EDDAV: cpu time 27.2435: real time 27.2623 + DOS: cpu time 0.0016: real time 0.0019 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.2895: real time 31.3281 + + eigenvalue-minimisations : 2824 + total energy-change (2. order) : 0.5711215E+01 (-0.1272889E+02) + number of electron 762.0000071 magnetization 0.0000001 + augmentation part -15.5254170 magnetization -0.0522807 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54174.70157472 + -Hartree energ DENC = -11639.93966688 + -exchange EXHF = 2073.18808417 + -V(xc)+E(xc) XCENC = 1533.30200455 + PAW double counting = 62654.52592272 -62051.80264686 + entropy T*S EENTRO = -0.00612212 + eigenvalues EBANDS = -4690.19636182 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1001.51740297 eV + + energy without entropy = -1001.51128085 energy(sigma->0) = -1001.51434191 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 15) --------------------------------------- + + + POTLOK: cpu time 0.2795: real time 0.2982 + SETDIJ: cpu time 3.6897: real time 3.6916 + EDDAV: cpu time 27.3550: real time 27.3736 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0769: real time 0.0769 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.4038: real time 31.4430 + + eigenvalue-minimisations : 2880 + total energy-change (2. order) :-0.4871282E+01 (-0.4545524E+01) + number of electron 762.0000071 magnetization 0.0000000 + augmentation part -15.5237753 magnetization 0.1232568 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54174.70157472 + -Hartree energ DENC = -11627.10051478 + -exchange EXHF = 2069.83180233 + -V(xc)+E(xc) XCENC = 1533.16023470 + PAW double counting = 62638.98866726 -62035.55160496 + entropy T*S EENTRO = -0.02077194 + eigenvalues EBANDS = -4705.10788091 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1006.38868502 eV + + energy without entropy = -1006.36791308 energy(sigma->0) = -1006.37829905 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 16) --------------------------------------- + + + POTLOK: cpu time 0.2813: real time 0.3019 + SETDIJ: cpu time 3.7031: real time 3.7046 + EDDAV: cpu time 27.2022: real time 27.2204 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.2664: real time 31.3069 + + eigenvalue-minimisations : 2944 + total energy-change (2. order) : 0.4846833E+01 (-0.2672061E+01) + number of electron 762.0000071 magnetization 0.0000000 + augmentation part -15.5637496 magnetization 0.1385274 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54174.70157472 + -Hartree energ DENC = -11630.70648769 + -exchange EXHF = 2073.17620046 + -V(xc)+E(xc) XCENC = 1533.63984958 + PAW double counting = 62660.04087280 -62056.46295497 + entropy T*S EENTRO = -0.00392129 + eigenvalues EBANDS = -4700.63679444 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1001.54185227 eV + + energy without entropy = -1001.53793099 energy(sigma->0) = -1001.53989163 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 17) --------------------------------------- + + + POTLOK: cpu time 0.2803: real time 0.2948 + SETDIJ: cpu time 3.6991: real time 3.7009 + EDDAV: cpu time 27.6944: real time 27.7122 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0784: real time 0.0784 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.7546: real time 31.7887 + + eigenvalue-minimisations : 2944 + total energy-change (2. order) :-0.5332264E+01 (-0.5587185E+01) + number of electron 762.0000071 magnetization 0.0000000 + augmentation part -15.3664969 magnetization 0.0069207 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54174.70157472 + -Hartree energ DENC = -11632.22832738 + -exchange EXHF = 2072.03319001 + -V(xc)+E(xc) XCENC = 1533.27119981 + PAW double counting = 62656.38535425 -62052.40000617 + entropy T*S EENTRO = -0.03369644 + eigenvalues EBANDS = -4703.31321366 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1006.87411630 eV + + energy without entropy = -1006.84041986 energy(sigma->0) = -1006.85726808 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 18) --------------------------------------- + + + POTLOK: cpu time 0.2938: real time 0.2946 + SETDIJ: cpu time 3.7018: real time 3.7032 + EDDAV: cpu time 27.2422: real time 27.2612 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0777: real time 0.0778 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.3177: real time 31.3390 + + eigenvalue-minimisations : 2736 + total energy-change (2. order) : 0.5078154E+01 (-0.1369962E+02) + number of electron 762.0000071 magnetization 0.0000000 + augmentation part -15.5802122 magnetization -0.1306526 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54174.70157472 + -Hartree energ DENC = -11641.30361218 + -exchange EXHF = 2072.52935625 + -V(xc)+E(xc) XCENC = 1533.21427209 + PAW double counting = 62669.97791942 -62066.99664595 + entropy T*S EENTRO = -0.00016746 + eigenvalues EBANDS = -4688.62846747 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1001.79596203 eV + + energy without entropy = -1001.79579457 energy(sigma->0) = -1001.79587830 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 19) --------------------------------------- + + + POTLOK: cpu time 0.2777: real time 0.2954 + SETDIJ: cpu time 3.6949: real time 3.6967 + EDDAV: cpu time 27.1981: real time 27.2180 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0779: real time 0.0779 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.2511: real time 31.2906 + + eigenvalue-minimisations : 2920 + total energy-change (2. order) :-0.4870175E+01 (-0.5469236E+01) + number of electron 762.0000072 magnetization -0.0000001 + augmentation part -15.3617605 magnetization 0.0151828 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54174.70157472 + -Hartree energ DENC = -11627.45998126 + -exchange EXHF = 2070.14400248 + -V(xc)+E(xc) XCENC = 1533.05812032 + PAW double counting = 62655.64848043 -62052.00140888 + entropy T*S EENTRO = -0.03601989 + eigenvalues EBANDS = -4705.43071361 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1006.66613713 eV + + energy without entropy = -1006.63011724 energy(sigma->0) = -1006.64812719 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 20) --------------------------------------- + + + POTLOK: cpu time 0.2833: real time 0.2964 + SETDIJ: cpu time 3.6978: real time 3.6997 + EDDAV: cpu time 27.1123: real time 27.1304 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0790: real time 0.0790 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.1750: real time 31.2080 + + eigenvalue-minimisations : 2656 + total energy-change (2. order) : 0.5058259E+01 (-0.1063978E+02) + number of electron 762.0000071 magnetization 0.0000000 + augmentation part -15.3722607 magnetization 0.0090930 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54174.70157472 + -Hartree energ DENC = -11636.50285166 + -exchange EXHF = 2072.42659739 + -V(xc)+E(xc) XCENC = 1533.06620930 + PAW double counting = 62685.68650023 -62082.82095114 + entropy T*S EENTRO = -0.05801394 + eigenvalues EBANDS = -4692.81675169 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1001.60787823 eV + + energy without entropy = -1001.54986429 energy(sigma->0) = -1001.57887126 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 21) --------------------------------------- + + + POTLOK: cpu time 0.2779: real time 0.2962 + SETDIJ: cpu time 3.6917: real time 3.6930 + EDDAV: cpu time 27.6182: real time 27.6366 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0782: real time 0.0782 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.6685: real time 31.7065 + + eigenvalue-minimisations : 2968 + total energy-change (2. order) :-0.7281216E+01 (-0.1381637E+02) + number of electron 762.0000071 magnetization 0.0000001 + augmentation part -15.1579106 magnetization 0.0268937 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54174.70157472 + -Hartree energ DENC = -11642.61890467 + -exchange EXHF = 2070.35439674 + -V(xc)+E(xc) XCENC = 1532.98340100 + PAW double counting = 62691.79630170 -62088.51457810 + entropy T*S EENTRO = -0.02652031 + eigenvalues EBANDS = -4692.27457424 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1008.88909460 eV + + energy without entropy = -1008.86257429 energy(sigma->0) = -1008.87583445 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 22) --------------------------------------- + + + POTLOK: cpu time 0.2780: real time 0.2950 + SETDIJ: cpu time 3.6955: real time 3.6974 + EDDAV: cpu time 26.9515: real time 26.9714 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0815: real time 0.0815 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.0090: real time 31.0478 + + eigenvalue-minimisations : 2544 + total energy-change (2. order) : 0.7464662E+01 (-0.5463913E+01) + number of electron 762.0000072 magnetization -0.0000001 + augmentation part -15.5243154 magnetization -0.0659015 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54174.70157472 + -Hartree energ DENC = -11638.06746309 + -exchange EXHF = 2070.86269343 + -V(xc)+E(xc) XCENC = 1533.05027703 + PAW double counting = 62698.05480707 -62095.57761228 + entropy T*S EENTRO = -0.04689635 + eigenvalues EBANDS = -4689.11162167 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1001.42443260 eV + + energy without entropy = -1001.37753624 energy(sigma->0) = -1001.40098442 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 23) --------------------------------------- + + + POTLOK: cpu time 0.2946: real time 0.2947 + SETDIJ: cpu time 3.6980: real time 3.6999 + EDDAV: cpu time 27.9350: real time 27.9535 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0011: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.0082: real time 32.0287 + + eigenvalue-minimisations : 3168 + total energy-change (2. order) :-0.4963309E+01 (-0.6175150E+01) + number of electron 762.0000072 magnetization 0.0000001 + augmentation part -15.4031422 magnetization -0.0243667 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54174.70157472 + -Hartree energ DENC = -11629.70119292 + -exchange EXHF = 2070.00706030 + -V(xc)+E(xc) XCENC = 1533.07261433 + PAW double counting = 62697.60938239 -62094.03991225 + entropy T*S EENTRO = -0.01854771 + eigenvalues EBANDS = -4702.72852871 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1006.38774128 eV + + energy without entropy = -1006.36919357 energy(sigma->0) = -1006.37846743 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 24) --------------------------------------- + + + POTLOK: cpu time 0.2790: real time 0.2948 + SETDIJ: cpu time 3.6911: real time 3.6929 + EDDAV: cpu time 26.8460: real time 26.8643 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0785: real time 0.0785 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.8972: real time 30.9331 + + eigenvalue-minimisations : 2680 + total energy-change (2. order) : 0.5640377E+01 (-0.1116149E+02) + number of electron 762.0000072 magnetization -0.0000001 + augmentation part -15.0956171 magnetization -0.0446898 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54174.70157472 + -Hartree energ DENC = -11639.52339730 + -exchange EXHF = 2073.84981192 + -V(xc)+E(xc) XCENC = 1533.33429230 + PAW double counting = 62721.84379825 -62118.76373863 + entropy T*S EENTRO = -0.04969271 + eigenvalues EBANDS = -4690.84982124 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1000.74736413 eV + + energy without entropy = -1000.69767142 energy(sigma->0) = -1000.72251778 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 25) --------------------------------------- + + + POTLOK: cpu time 0.2964: real time 0.2965 + SETDIJ: cpu time 3.7037: real time 3.7056 + EDDAV: cpu time 27.7576: real time 27.7760 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.8376: real time 31.8580 + + eigenvalue-minimisations : 2992 + total energy-change (2. order) :-0.9487909E+01 (-0.1509311E+02) + number of electron 762.0000072 magnetization 0.0000000 + augmentation part -14.9008585 magnetization -0.0571558 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54174.70157472 + -Hartree energ DENC = -11643.47866887 + -exchange EXHF = 2069.69456480 + -V(xc)+E(xc) XCENC = 1532.95942301 + PAW double counting = 62716.21021032 -62114.02149410 + entropy T*S EENTRO = -0.00053047 + eigenvalues EBANDS = -4691.01016150 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1010.23527352 eV + + energy without entropy = -1010.23474306 energy(sigma->0) = -1010.23500829 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 26) --------------------------------------- + + + POTLOK: cpu time 0.2815: real time 0.2959 + SETDIJ: cpu time 3.6886: real time 3.6905 + EDDAV: cpu time 26.6943: real time 26.7122 + DOS: cpu time 0.0016: real time 0.0015 + CHARGE: cpu time 0.0790: real time 0.0790 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.7458: real time 30.7800 + + eigenvalue-minimisations : 2520 + total energy-change (2. order) : 0.8674014E+01 (-0.1120269E+02) + number of electron 762.0000072 magnetization -0.0000000 + augmentation part -14.9783064 magnetization -0.0348983 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54174.70157472 + -Hartree energ DENC = -11636.31516161 + -exchange EXHF = 2070.70942725 + -V(xc)+E(xc) XCENC = 1532.71485519 + PAW double counting = 62712.49966381 -62111.78891775 + entropy T*S EENTRO = -0.06768712 + eigenvalues EBANDS = -4688.72482301 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1001.56125996 eV + + energy without entropy = -1001.49357285 energy(sigma->0) = -1001.52741640 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 27) --------------------------------------- + + + POTLOK: cpu time 0.2809: real time 0.2952 + SETDIJ: cpu time 3.6879: real time 3.6896 + EDDAV: cpu time 27.5419: real time 27.5594 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.5904: real time 31.6239 + + eigenvalue-minimisations : 2864 + total energy-change (2. order) :-0.8986782E+01 (-0.1797683E+02) + number of electron 762.0000072 magnetization 0.0000000 + augmentation part -15.2073164 magnetization -0.0126208 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54174.70157472 + -Hartree energ DENC = -11640.61053182 + -exchange EXHF = 2068.85388230 + -V(xc)+E(xc) XCENC = 1532.66190175 + PAW double counting = 62720.07192393 -62118.90170266 + entropy T*S EENTRO = -0.00558421 + eigenvalues EBANDS = -4692.02931429 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1010.54804173 eV + + energy without entropy = -1010.54245752 energy(sigma->0) = -1010.54524963 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 28) --------------------------------------- + + + POTLOK: cpu time 0.2786: real time 0.2967 + SETDIJ: cpu time 3.7059: real time 3.7073 + EDDAV: cpu time 26.7029: real time 26.7208 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0801: real time 0.0801 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.7701: real time 30.8073 + + eigenvalue-minimisations : 2600 + total energy-change (2. order) : 0.8401771E+01 (-0.1248114E+02) + number of electron 762.0000072 magnetization 0.0000000 + augmentation part -15.0496258 magnetization -0.0657872 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54174.70157472 + -Hartree energ DENC = -11648.49655989 + -exchange EXHF = 2074.34899653 + -V(xc)+E(xc) XCENC = 1533.28346925 + PAW double counting = 62739.59087115 -62138.21231034 + entropy T*S EENTRO = -0.00747445 + eigenvalues EBANDS = -4682.06464670 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1002.14627119 eV + + energy without entropy = -1002.13879673 energy(sigma->0) = -1002.14253396 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 29) --------------------------------------- + + + POTLOK: cpu time 0.2954: real time 0.2956 + SETDIJ: cpu time 3.6942: real time 3.6960 + EDDAV: cpu time 26.8710: real time 26.8903 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0764: real time 0.0764 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.9396: real time 30.9609 + + eigenvalue-minimisations : 2712 + total energy-change (2. order) :-0.4562265E+01 (-0.1302398E+02) + number of electron 762.0000072 magnetization -0.0000000 + augmentation part -15.1324670 magnetization -0.0685148 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54174.70157472 + -Hartree energ DENC = -11650.15802221 + -exchange EXHF = 2071.29125615 + -V(xc)+E(xc) XCENC = 1533.31639223 + PAW double counting = 62730.35833917 -62128.79177261 + entropy T*S EENTRO = -0.02988946 + eigenvalues EBANDS = -4682.10622225 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1006.70853570 eV + + energy without entropy = -1006.67864625 energy(sigma->0) = -1006.69359097 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 30) --------------------------------------- + + + POTLOK: cpu time 0.2953: real time 0.2954 + SETDIJ: cpu time 3.7409: real time 3.7430 + EDDAV: cpu time 26.7179: real time 26.7372 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0788: real time 0.0788 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.8355: real time 30.8569 + + eigenvalue-minimisations : 2600 + total energy-change (2. order) : 0.4779311E+01 (-0.1365647E+02) + number of electron 762.0000072 magnetization 0.0000000 + augmentation part -15.1693676 magnetization 0.0011744 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54174.70157472 + -Hartree energ DENC = -11643.23808917 + -exchange EXHF = 2071.43620127 + -V(xc)+E(xc) XCENC = 1533.27142750 + PAW double counting = 62740.82146667 -62139.99837355 + entropy T*S EENTRO = -0.05317301 + eigenvalues EBANDS = -4683.58006759 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1001.92922461 eV + + energy without entropy = -1001.87605160 energy(sigma->0) = -1001.90263811 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 31) --------------------------------------- + + + POTLOK: cpu time 0.2784: real time 0.2951 + SETDIJ: cpu time 3.6984: real time 3.7003 + EDDAV: cpu time 27.5648: real time 27.5838 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0773: real time 0.0777 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.6215: real time 31.6595 + + eigenvalue-minimisations : 2872 + total energy-change (2. order) :-0.5666934E+01 (-0.8541265E+01) + number of electron 762.0000072 magnetization -0.0000000 + augmentation part -15.3267042 magnetization -0.0355536 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54174.70157472 + -Hartree energ DENC = -11634.31085736 + -exchange EXHF = 2068.62579416 + -V(xc)+E(xc) XCENC = 1533.00390314 + PAW double counting = 62731.37366043 -62129.68475559 + entropy T*S EENTRO = -0.01027077 + eigenvalues EBANDS = -4696.00501625 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1007.59615897 eV + + energy without entropy = -1007.58588820 energy(sigma->0) = -1007.59102358 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 32) --------------------------------------- + + + POTLOK: cpu time 0.2963: real time 0.2965 + SETDIJ: cpu time 3.7017: real time 3.7035 + EDDAV: cpu time 27.0288: real time 27.0464 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.1068: real time 31.1264 + + eigenvalue-minimisations : 2728 + total energy-change (2. order) : 0.5541488E+01 (-0.1137922E+02) + number of electron 762.0000072 magnetization 0.0000001 + augmentation part -15.0976887 magnetization -0.0072624 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54174.70157472 + -Hartree energ DENC = -11640.90620339 + -exchange EXHF = 2073.84019557 + -V(xc)+E(xc) XCENC = 1533.23968894 + PAW double counting = 62748.76837839 -62147.28519786 + entropy T*S EENTRO = -0.02763421 + eigenvalues EBANDS = -4689.09528191 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1002.05467119 eV + + energy without entropy = -1002.02703698 energy(sigma->0) = -1002.04085408 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 33) --------------------------------------- + + + POTLOK: cpu time 0.2789: real time 0.2955 + SETDIJ: cpu time 3.7022: real time 3.7038 + EDDAV: cpu time 26.9440: real time 26.9612 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.0052: real time 31.0407 + + eigenvalue-minimisations : 2760 + total energy-change (2. order) :-0.6388500E+01 (-0.1692098E+02) + number of electron 762.0000072 magnetization -0.0000001 + augmentation part -14.8212442 magnetization -0.0027060 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54174.70157472 + -Hartree energ DENC = -11645.19690156 + -exchange EXHF = 2071.17754304 + -V(xc)+E(xc) XCENC = 1533.10050873 + PAW double counting = 62740.91283060 -62139.46089766 + entropy T*S EENTRO = -0.02145103 + eigenvalues EBANDS = -4688.36618658 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1008.44317120 eV + + energy without entropy = -1008.42172017 energy(sigma->0) = -1008.43244569 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 34) --------------------------------------- + + + POTLOK: cpu time 0.2792: real time 0.2941 + SETDIJ: cpu time 3.6974: real time 3.6992 + EDDAV: cpu time 26.5876: real time 26.6059 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.6440: real time 30.6790 + + eigenvalue-minimisations : 2480 + total energy-change (2. order) : 0.6427226E+01 (-0.1332007E+02) + number of electron 762.0000072 magnetization 0.0000001 + augmentation part -14.9530645 magnetization -0.0045316 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54174.70157472 + -Hartree energ DENC = -11639.79233154 + -exchange EXHF = 2070.28020966 + -V(xc)+E(xc) XCENC = 1532.90151788 + PAW double counting = 62742.80560033 -62142.65259365 + entropy T*S EENTRO = -0.04113556 + eigenvalues EBANDS = -4684.92859572 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1002.01594531 eV + + energy without entropy = -1001.97480975 energy(sigma->0) = -1001.99537753 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 35) --------------------------------------- + + + POTLOK: cpu time 0.2958: real time 0.2965 + SETDIJ: cpu time 3.7014: real time 3.7028 + EDDAV: cpu time 27.2947: real time 27.3134 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.3718: real time 31.3926 + + eigenvalue-minimisations : 2808 + total energy-change (2. order) :-0.7286464E+01 (-0.1677345E+02) + number of electron 762.0000072 magnetization -0.0000001 + augmentation part -15.0907476 magnetization 0.0037777 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54174.70157472 + -Hartree energ DENC = -11642.86781872 + -exchange EXHF = 2069.84395752 + -V(xc)+E(xc) XCENC = 1532.81902294 + PAW double counting = 62739.70750355 -62138.95465496 + entropy T*S EENTRO = -0.01474238 + eigenvalues EBANDS = -4689.24706074 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1009.30240952 eV + + energy without entropy = -1009.28766715 energy(sigma->0) = -1009.29503833 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 36) --------------------------------------- + + + POTLOK: cpu time 0.2804: real time 0.2955 + SETDIJ: cpu time 3.7024: real time 3.7041 + EDDAV: cpu time 26.7960: real time 26.8141 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.8579: real time 30.8927 + + eigenvalue-minimisations : 2608 + total energy-change (2. order) : 0.6265115E+01 (-0.1362173E+02) + number of electron 762.0000072 magnetization 0.0000001 + augmentation part -14.9681602 magnetization 0.0296163 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54174.70157472 + -Hartree energ DENC = -11648.24278555 + -exchange EXHF = 2073.32060213 + -V(xc)+E(xc) XCENC = 1533.20243264 + PAW double counting = 62755.25018877 -62154.44390257 + entropy T*S EENTRO = -0.03155016 + eigenvalues EBANDS = -4681.50366305 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1003.03729451 eV + + energy without entropy = -1003.00574435 energy(sigma->0) = -1003.02151943 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 37) --------------------------------------- + + + POTLOK: cpu time 0.2959: real time 0.2960 + SETDIJ: cpu time 3.7020: real time 3.7038 + EDDAV: cpu time 26.9046: real time 26.9234 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0781: real time 0.0781 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.9829: real time 31.0037 + + eigenvalue-minimisations : 2688 + total energy-change (2. order) :-0.4760056E+01 (-0.1667942E+02) + number of electron 762.0000072 magnetization -0.0000001 + augmentation part -15.0749894 magnetization -0.0721802 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54174.70157472 + -Hartree energ DENC = -11650.41243035 + -exchange EXHF = 2070.70753531 + -V(xc)+E(xc) XCENC = 1533.13989584 + PAW double counting = 62749.97642350 -62149.54317837 + entropy T*S EENTRO = -0.00105237 + eigenvalues EBANDS = -4681.07592734 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1007.79735051 eV + + energy without entropy = -1007.79629814 energy(sigma->0) = -1007.79682432 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 10( 38) --------------------------------------- + + + POTLOK: cpu time 0.2797: real time 0.2935 + SETDIJ: cpu time 3.6945: real time 3.6964 + EDDAV: cpu time 26.6123: real time 26.6307 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0794: real time 0.0794 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.6684: real time 30.7025 + + eigenvalue-minimisations : 2520 + total energy-change (2. order) : 0.6953780E+01 (-0.1088235E+02) + number of electron 762.0000072 magnetization 0.0000001 + augmentation part -15.1833947 magnetization -0.0295884 + + Free energy of the ion-electron system (eV) + 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The forces and other quantities evaluated | +| might not be reliable so examine the results carefully. If you find | +| spurious results, we suggest increasing NELM, if you were close to | +| convergence or switching to a different ALGO or adjusting the | +| density mixing parameters otherwise. | +| | + ----------------------------------------------------------------------------- + + + optimized coefficients for linear combined projectors, energy window -33.91 12.74 + species Ce NT= 1 L= 0 0.990 -0.094 + species Ce NT= 1 L= 1 0.969 0.000 + species Ce NT= 1 L= 2 0.726 -0.774 + species Ce NT= 1 L= 3 0.976 0.981 + species O NT= 2 L= 0 0.901 -0.969 + species O NT= 2 L= 1 0.851 -0.934 + + + + total charge + +# of ion s p d f tot +-------------------------------------------------- + 1 2.031 5.846 0.970 0.788 9.635 + 2 2.045 5.852 1.113 0.863 9.873 + 3 2.085 5.843 0.965 0.769 9.662 + 4 2.038 5.847 1.030 0.824 9.740 + 5 2.030 5.845 0.942 0.782 9.599 + 6 2.040 5.846 1.040 0.825 9.751 + 7 2.036 5.848 0.991 0.814 9.689 + 8 2.044 5.848 1.059 0.864 9.815 + 9 2.083 5.771 0.826 0.504 9.184 + 10 2.049 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STRESS: cpu time 1.9488: real time 1.9502 + FORCOR: cpu time 0.2798: real time 0.2799 + FORHAR: cpu time 0.0272: real time 0.0275 + MIXING: cpu time 0.0009: real time 0.0009 + OFIELD: cpu time 0.0014: real time 0.0015 + + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 4360.17210 4360.17210 4360.17210 + Ewald -18160.04406-18112.33284-17902.73000 -138.29981 -380.60778 142.24491 + Hartree 3874.49712 3834.23063 4023.02756 -139.52948 -189.93362 115.06936 + E(xc) -2775.78153 -2775.95351 -2776.07983 -0.04609 -0.55831 -0.07283 + Local -1911.79450 -1927.60225 -2320.38204 278.99701 569.07529 -266.85475 + n-local 734.40611 741.50561 741.96371 2.64281 4.73244 3.18713 + augment -555.82172 -548.44361 -546.41615 -0.41747 -0.13760 3.27826 + Kinetic 15539.02317 15550.74702 15540.18299 -3.21667 -8.90584 -0.46491 + Fock -978.75337 -983.27497 -986.53456 1.55901 3.94164 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+-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9748: real time 3.9767 + + +-------------------------------------------------------------------------------------------------------- + + + Conjugate gradient step on ions: + trial-energy change: -8.235886 1 .order -11.179399 -28.319419 5.960622 + (g-gl).g = 0.277E+02 g.g = 0.408E+02 gl.gl = 0.774E+02 + g(Force) = 0.408E+02 g(Stress)= 0.000E+00 ortho =-0.637E+01 + gamma = 0.35854 + trial = 0.73568 + opt step = 0.60776 (harmonic = 0.60776) maximal distance =0.24556990 + next E = -1005.726686 (d E = -11.69762) + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0315: real time 0.0618 + FEWALD: cpu time 0.0063: real time 0.0066 + + real space projection operators: + total allocation : 64554.25 KBytes + max/ min on nodes : 4800.50 3703.31 + + ORTHCH: cpu time 0.2132: real time 0.2132 + LOOP+: cpu time 1319.5482: real time 1320.8795 + + +--------------------------------------- Ionic step 11 ------------------------------------------- + + + + +--------------------------------------- Iteration 11( 1) --------------------------------------- + + + POTLOK: cpu time 0.2703: real time 0.2712 + SETDIJ: cpu time 3.6972: real time 3.6984 + EDDAV: cpu time 27.2297: real time 27.2485 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0768: real time 0.0768 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.2766: real time 31.2974 + + eigenvalue-minimisations : 2832 + total energy-change (2. order) : 0.1809007E+01 (-0.3360454E+02) + number of electron 762.0000049 magnetization -0.0000000 + augmentation part -14.8279966 magnetization -0.0317458 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54193.28809266 + -Hartree energ DENC = -11633.77336584 + -exchange EXHF = 2070.03667155 + -V(xc)+E(xc) XCENC = 1532.87585508 + PAW double counting = 62744.37492145 -62142.99594114 + entropy T*S EENTRO = -0.03423537 + eigenvalues EBANDS = -4677.20326450 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1005.89449343 eV + + energy without entropy = -1005.86025806 energy(sigma->0) = -1005.87737574 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 2) --------------------------------------- + + + POTLOK: cpu time 0.2858: real time 0.2975 + SETDIJ: cpu time 3.7502: real time 3.7520 + EDDAV: cpu time 27.0701: real time 27.0884 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0784: real time 0.0784 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.1871: real time 31.2189 + + eigenvalue-minimisations : 2840 + total energy-change (2. order) : 0.4668094E+01 (-0.1509511E+02) + number of electron 762.0000035 magnetization 0.0000001 + augmentation part -15.0173926 magnetization -0.0586147 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54193.28809266 + -Hartree energ DENC = -11623.86836171 + -exchange EXHF = 2068.52356904 + -V(xc)+E(xc) XCENC = 1532.37365839 + PAW double counting = 62706.03405968 -62106.01505420 + entropy T*S EENTRO = -0.04614394 + eigenvalues EBANDS = -4679.05299234 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1001.22639974 eV + + energy without entropy = -1001.18025580 energy(sigma->0) = -1001.20332777 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 3) --------------------------------------- + + + POTLOK: cpu time 0.2816: real time 0.2962 + SETDIJ: cpu time 3.6950: real time 3.6969 + EDDAV: cpu time 27.5496: real time 27.5686 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0009: real time 0.0014 + -------------------------------------------- + LOOP: cpu time 31.6063: real time 31.6423 + + eigenvalue-minimisations : 2848 + total energy-change (2. order) :-0.8483266E+01 (-0.1219327E+02) + number of electron 762.0000026 magnetization -0.0000001 + augmentation part -15.3193964 magnetization -0.0100584 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54193.28809266 + -Hartree energ DENC = -11615.56979170 + -exchange EXHF = 2067.80133106 + -V(xc)+E(xc) XCENC = 1532.25098718 + PAW double counting = 62661.65381840 -62060.77153437 + entropy T*S EENTRO = -0.01449895 + eigenvalues EBANDS = -4695.88484234 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1009.70966539 eV + + energy without entropy = -1009.69516644 energy(sigma->0) = -1009.70241591 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 4) --------------------------------------- + + + POTLOK: cpu time 0.2788: real time 0.2959 + SETDIJ: cpu time 3.6978: real time 3.6992 + EDDAV: cpu time 26.9442: real time 26.9619 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0770: real time 0.0775 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.0004: real time 31.0371 + + eigenvalue-minimisations : 2672 + total energy-change (2. order) : 0.8379805E+01 (-0.1199330E+02) + number of electron 762.0000022 magnetization 0.0000000 + augmentation part -15.0504897 magnetization -0.0121193 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54193.28809266 + -Hartree energ DENC = -11630.01751345 + -exchange EXHF = 2074.78026032 + -V(xc)+E(xc) XCENC = 1533.05166417 + PAW double counting = 62654.29263885 -62052.69411126 + entropy T*S EENTRO = -0.00911123 + eigenvalues EBANDS = -4681.55855273 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1001.32985999 eV + + energy without entropy = -1001.32074876 energy(sigma->0) = -1001.32530437 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 5) --------------------------------------- + + + POTLOK: cpu time 0.2867: real time 0.2968 + SETDIJ: cpu time 3.7181: real time 3.7198 + EDDAV: cpu time 26.9482: real time 26.9665 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.0330: real time 31.0632 + + eigenvalue-minimisations : 2712 + total energy-change (2. order) :-0.6786502E+01 (-0.1573466E+02) + number of electron 762.0000019 magnetization -0.0000000 + augmentation part -14.8581320 magnetization 0.0121798 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54193.28809266 + -Hartree energ DENC = -11637.10046155 + -exchange EXHF = 2071.18697478 + -V(xc)+E(xc) XCENC = 1532.95548964 + PAW double counting = 62624.62036597 -62023.00360869 + entropy T*S EENTRO = -0.00488713 + eigenvalues EBANDS = -4677.59510031 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1008.11636195 eV + + energy without entropy = -1008.11147482 energy(sigma->0) = -1008.11391839 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 6) --------------------------------------- + + + POTLOK: cpu time 0.2937: real time 0.2938 + SETDIJ: cpu time 3.6882: real time 3.6899 + EDDAV: cpu time 26.6496: real time 26.6682 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0789: real time 0.0789 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.7129: real time 30.7333 + + eigenvalue-minimisations : 2520 + total energy-change (2. order) : 0.7114315E+01 (-0.1112708E+02) + number of electron 762.0000017 magnetization 0.0000000 + augmentation part -15.0487996 magnetization 0.0349002 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54193.28809266 + -Hartree energ DENC = -11627.63510607 + -exchange EXHF = 2069.99586620 + -V(xc)+E(xc) XCENC = 1532.63480135 + PAW double counting = 62612.59767315 -62012.41532823 + entropy T*S EENTRO = -0.04195981 + eigenvalues EBANDS = -4676.96285863 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1001.00204671 eV + + energy without entropy = -1000.96008690 energy(sigma->0) = -1000.98106680 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 7) --------------------------------------- + + + POTLOK: cpu time 0.2811: real time 0.2961 + SETDIJ: cpu time 3.6887: real time 3.6901 + EDDAV: cpu time 27.6137: real time 27.6319 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.6635: real time 31.6980 + + eigenvalue-minimisations : 2848 + total energy-change (2. order) :-0.7899504E+01 (-0.1358005E+02) + number of electron 762.0000016 magnetization -0.0000001 + augmentation part -15.2196123 magnetization -0.0193940 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54193.28809266 + -Hartree energ DENC = -11628.41545134 + -exchange EXHF = 2068.95511437 + -V(xc)+E(xc) XCENC = 1532.40534842 + PAW double counting = 62604.37998887 -62003.48398503 + entropy T*S EENTRO = -0.02239944 + eigenvalues EBANDS = -4683.54503168 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1008.90155050 eV + + energy without entropy = -1008.87915106 energy(sigma->0) = -1008.89035078 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 8) --------------------------------------- + + + POTLOK: cpu time 0.2817: real time 0.2968 + SETDIJ: cpu time 3.6912: real time 3.6931 + EDDAV: cpu time 26.8330: real time 26.8522 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0785: real time 0.0785 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.8868: real time 30.9231 + + eigenvalue-minimisations : 2576 + total energy-change (2. order) : 0.5240205E+01 (-0.1317332E+02) + number of electron 762.0000015 magnetization 0.0000001 + augmentation part -15.0856085 magnetization 0.0065767 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54193.28809266 + -Hartree energ DENC = -11635.56407609 + -exchange EXHF = 2073.09327461 + -V(xc)+E(xc) XCENC = 1532.88735405 + PAW double counting = 62615.79678779 -62014.63604696 + entropy T*S EENTRO = -0.04479939 + eigenvalues EBANDS = -4676.01870476 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1003.66134542 eV + + energy without entropy = -1003.61654603 energy(sigma->0) = -1003.63894573 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 9) --------------------------------------- + + + POTLOK: cpu time 0.2790: real time 0.2957 + SETDIJ: cpu time 3.6950: real time 3.6969 + EDDAV: cpu time 27.7010: real time 27.7214 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0779: real time 0.0779 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.7554: real time 31.7944 + + eigenvalue-minimisations : 3064 + total energy-change (2. order) :-0.5832430E+01 (-0.1868316E+02) + number of electron 762.0000014 magnetization -0.0000001 + augmentation part -14.8205060 magnetization 0.0036859 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54193.28809266 + -Hartree energ DENC = -11626.32461220 + -exchange EXHF = 2070.31959217 + -V(xc)+E(xc) XCENC = 1532.93656227 + PAW double counting = 62596.97935633 -61995.98247769 + entropy T*S EENTRO = -0.01245256 + eigenvalues EBANDS = -4688.23460908 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1009.49377543 eV + + energy without entropy = -1009.48132288 energy(sigma->0) = -1009.48754915 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 10) --------------------------------------- + + + POTLOK: cpu time 0.2800: real time 0.2947 + SETDIJ: cpu time 3.6925: real time 3.6942 + EDDAV: cpu time 26.8823: real time 26.9009 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0787: real time 0.0787 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.9360: real time 30.9709 + + eigenvalue-minimisations : 2648 + total energy-change (2. order) : 0.7466198E+01 (-0.1289298E+02) + number of electron 762.0000014 magnetization 0.0000001 + augmentation part -14.9728304 magnetization 0.0231233 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54193.28809266 + -Hartree energ DENC = -11621.28021733 + -exchange EXHF = 2069.99584411 + -V(xc)+E(xc) XCENC = 1532.67037034 + PAW double counting = 62603.54692465 -62003.33590140 + entropy T*S EENTRO = -0.03347902 + eigenvalues EBANDS = -4684.41598431 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1002.02757763 eV + + energy without entropy = -1001.99409861 energy(sigma->0) = -1002.01083812 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 11) --------------------------------------- + + + POTLOK: cpu time 0.2931: real time 0.2933 + SETDIJ: cpu time 3.7014: real time 3.7033 + EDDAV: cpu time 27.3609: real time 27.3799 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0767: real time 0.0767 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.4346: real time 31.4556 + + eigenvalue-minimisations : 2760 + total energy-change (2. order) :-0.7051555E+01 (-0.1215688E+02) + number of electron 762.0000014 magnetization -0.0000000 + augmentation part -15.2276378 magnetization -0.0012573 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54193.28809266 + -Hartree energ DENC = -11625.75672668 + -exchange EXHF = 2068.64645452 + -V(xc)+E(xc) XCENC = 1532.42706953 + PAW double counting = 62600.88223658 -61999.96906534 + entropy T*S EENTRO = -0.03709954 + eigenvalues EBANDS = -4686.09686695 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1009.07913254 eV + + energy without entropy = -1009.04203300 energy(sigma->0) = -1009.06058277 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 12) --------------------------------------- + + + POTLOK: cpu time 0.2782: real time 0.2950 + SETDIJ: cpu time 3.7073: real time 3.7092 + EDDAV: cpu time 26.8877: real time 26.9055 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.9532: real time 30.9896 + + eigenvalue-minimisations : 2640 + total energy-change (2. order) : 0.6321756E+01 (-0.1395508E+02) + number of electron 762.0000014 magnetization 0.0000001 + augmentation part -15.1610818 magnetization 0.1354747 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54193.28809266 + -Hartree energ DENC = -11634.75082922 + -exchange EXHF = 2072.84154553 + -V(xc)+E(xc) XCENC = 1532.89469708 + PAW double counting = 62611.47116867 -62010.45292477 + entropy T*S EENTRO = -0.02477063 + eigenvalues EBANDS = -4675.56112835 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1002.75737635 eV + + energy without entropy = -1002.73260572 energy(sigma->0) = -1002.74499103 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 13) --------------------------------------- + + + POTLOK: cpu time 0.3284: real time 0.3285 + SETDIJ: cpu time 3.6951: real time 3.6970 + EDDAV: cpu time 27.0968: real time 27.1154 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.2003: real time 31.2209 + + eigenvalue-minimisations : 2856 + total energy-change (2. order) :-0.4901739E+01 (-0.1473836E+02) + number of electron 762.0000014 magnetization -0.0000000 + augmentation part -14.8772090 magnetization -0.0042666 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54193.28809266 + -Hartree energ DENC = -11625.17296471 + -exchange EXHF = 2070.33274535 + -V(xc)+E(xc) XCENC = 1532.96423577 + PAW double counting = 62594.02511557 -61992.48971336 + entropy T*S EENTRO = -0.00571684 + eigenvalues EBANDS = -4688.13768247 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1007.65911537 eV + + energy without entropy = -1007.65339853 energy(sigma->0) = -1007.65625695 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 14) --------------------------------------- + + + POTLOK: cpu time 0.2798: real time 0.2957 + SETDIJ: cpu time 3.6896: real time 3.6911 + EDDAV: cpu time 26.8025: real time 26.8234 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0785: real time 0.0785 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.8531: real time 30.8914 + + eigenvalue-minimisations : 2624 + total energy-change (2. order) : 0.6043608E+01 (-0.1265617E+02) + number of electron 762.0000014 magnetization -0.0000000 + augmentation part -15.0109055 magnetization -0.0111867 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54193.28809266 + -Hartree energ DENC = -11621.65478059 + -exchange EXHF = 2070.69702128 + -V(xc)+E(xc) XCENC = 1532.70933528 + PAW double counting = 62607.93423287 -62007.53632034 + entropy T*S EENTRO = -0.02584882 + eigenvalues EBANDS = -4684.56401201 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1001.61550699 eV + + energy without entropy = -1001.58965817 energy(sigma->0) = -1001.60258258 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 15) --------------------------------------- + + + POTLOK: cpu time 0.2791: real time 0.2955 + SETDIJ: cpu time 3.6943: real time 3.6955 + EDDAV: cpu time 27.3684: real time 27.3873 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0782: real time 0.0782 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.4225: real time 31.4590 + + eigenvalue-minimisations : 2736 + total energy-change (2. order) :-0.6195065E+01 (-0.1097856E+02) + number of electron 762.0000014 magnetization -0.0000000 + augmentation part -15.2175764 magnetization -0.0108542 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54193.28809266 + -Hartree energ DENC = -11626.45601546 + -exchange EXHF = 2069.15410410 + -V(xc)+E(xc) XCENC = 1532.58790366 + PAW double counting = 62596.96924031 -61995.75431010 + entropy T*S EENTRO = -0.02957047 + eigenvalues EBANDS = -4685.10678982 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1007.81057244 eV + + energy without entropy = -1007.78100197 energy(sigma->0) = -1007.79578721 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 16) --------------------------------------- + + + POTLOK: cpu time 0.2801: real time 0.2940 + SETDIJ: cpu time 3.7158: real time 3.7178 + EDDAV: cpu time 26.8379: real time 26.8571 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0765: real time 0.0765 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.9125: real time 30.9477 + + eigenvalue-minimisations : 2600 + total energy-change (2. order) : 0.4185581E+01 (-0.1359924E+02) + number of electron 762.0000014 magnetization -0.0000000 + augmentation part -15.1990455 magnetization 0.0802483 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54193.28809266 + -Hartree energ DENC = -11634.38615283 + -exchange EXHF = 2072.43118162 + -V(xc)+E(xc) XCENC = 1532.84463266 + PAW double counting = 62607.87943038 -62006.81124965 + entropy T*S EENTRO = -0.00209291 + eigenvalues EBANDS = -4676.40560615 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1003.62499153 eV + + energy without entropy = -1003.62289863 energy(sigma->0) = -1003.62394508 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 17) --------------------------------------- + + + POTLOK: cpu time 0.2796: real time 0.2967 + SETDIJ: cpu time 3.6992: real time 3.7010 + EDDAV: cpu time 27.0569: real time 27.0761 + DOS: cpu time 0.0016: real time 0.0015 + CHARGE: cpu time 0.0767: real time 0.0767 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.1147: real time 31.1529 + + eigenvalue-minimisations : 2760 + total energy-change (2. order) :-0.2592519E+01 (-0.1534837E+02) + number of electron 762.0000013 magnetization 0.0000000 + augmentation part -14.8472248 magnetization -0.0069842 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54193.28809266 + -Hartree energ DENC = -11624.70087141 + -exchange EXHF = 2071.35909317 + -V(xc)+E(xc) XCENC = 1532.93552170 + PAW double counting = 62595.33777427 -61993.95359393 + entropy T*S EENTRO = -0.00824541 + eigenvalues EBANDS = -4688.01205404 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1006.21751031 eV + + energy without entropy = -1006.20926491 energy(sigma->0) = -1006.21338761 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 18) --------------------------------------- + + + POTLOK: cpu time 0.2970: real time 0.2972 + SETDIJ: cpu time 3.7000: real time 3.7017 + EDDAV: cpu time 26.6451: real time 26.6635 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0799: real time 0.0803 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.7244: real time 30.7451 + + eigenvalue-minimisations : 2496 + total energy-change (2. order) : 0.2726119E+01 (-0.1405342E+02) + number of electron 762.0000013 magnetization 0.0000001 + augmentation part -15.1120877 magnetization -0.0064934 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54193.28809266 + -Hartree energ DENC = -11620.88480425 + -exchange EXHF = 2070.17954163 + -V(xc)+E(xc) XCENC = 1532.59588477 + PAW double counting = 62607.69727097 -62007.69926846 + entropy T*S EENTRO = -0.04700338 + eigenvalues EBANDS = -4686.15787755 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1003.49139093 eV + + energy without entropy = -1003.44438755 energy(sigma->0) = -1003.46788924 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 19) --------------------------------------- + + + POTLOK: cpu time 0.2782: real time 0.2957 + SETDIJ: cpu time 3.6884: real time 3.6903 + EDDAV: cpu time 27.5081: real time 27.5240 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0781: real time 0.0781 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.5553: real time 31.5906 + + eigenvalue-minimisations : 2808 + total energy-change (2. order) :-0.4452404E+01 (-0.1179507E+02) + number of electron 762.0000014 magnetization -0.0000001 + augmentation part -15.2635520 magnetization -0.0023089 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54193.28809266 + -Hartree energ DENC = -11625.63621664 + -exchange EXHF = 2069.27348311 + -V(xc)+E(xc) XCENC = 1532.49779981 + PAW double counting = 62596.79154852 -61995.33098454 + entropy T*S EENTRO = -0.03547580 + eigenvalues EBANDS = -4686.32881434 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1007.94379455 eV + + energy without entropy = -1007.90831875 energy(sigma->0) = -1007.92605665 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 20) --------------------------------------- + + + POTLOK: cpu time 0.2822: real time 0.2952 + SETDIJ: cpu time 3.6936: real time 3.6956 + EDDAV: cpu time 26.7591: real time 26.7769 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.8145: real time 30.8474 + + eigenvalue-minimisations : 2616 + total energy-change (2. order) : 0.4326787E+01 (-0.1498601E+02) + number of electron 762.0000014 magnetization 0.0000000 + augmentation part -15.1603493 magnetization 0.1077084 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54193.28809266 + -Hartree energ DENC = -11634.81220116 + -exchange EXHF = 2072.76070765 + -V(xc)+E(xc) XCENC = 1532.95500990 + PAW double counting = 62611.28570157 -62009.89731195 + entropy T*S EENTRO = -0.01079487 + eigenvalues EBANDS = -4676.72298402 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1003.61700755 eV + + energy without entropy = -1003.60621268 energy(sigma->0) = -1003.61161011 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 21) --------------------------------------- + + + POTLOK: cpu time 0.2799: real time 0.2948 + SETDIJ: cpu time 3.6974: real time 3.6993 + EDDAV: cpu time 27.0230: real time 27.0414 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0770: real time 0.0770 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.0797: real time 31.1148 + + eigenvalue-minimisations : 2736 + total energy-change (2. order) :-0.2827249E+01 (-0.1406896E+02) + number of electron 762.0000014 magnetization -0.0000000 + augmentation part -14.9839499 magnetization -0.0017177 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54193.28809266 + -Hartree energ DENC = -11623.90057185 + -exchange EXHF = 2070.47151659 + -V(xc)+E(xc) XCENC = 1532.92907508 + PAW double counting = 62591.74132948 -61990.20173132 + entropy T*S EENTRO = -0.01053464 + eigenvalues EBANDS = -4688.29820498 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1006.44425631 eV + + energy without entropy = -1006.43372167 energy(sigma->0) = -1006.43898899 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 22) --------------------------------------- + + + POTLOK: cpu time 0.2796: real time 0.2966 + SETDIJ: cpu time 3.6905: real time 3.6923 + EDDAV: cpu time 26.6661: real time 26.6848 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0770: real time 0.0770 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.7157: real time 30.7533 + + eigenvalue-minimisations : 2488 + total energy-change (2. order) : 0.3255953E+01 (-0.1182898E+02) + number of electron 762.0000014 magnetization 0.0000000 + augmentation part -15.1291816 magnetization -0.0227502 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54193.28809266 + -Hartree energ DENC = -11620.34317434 + -exchange EXHF = 2070.73744302 + -V(xc)+E(xc) XCENC = 1532.66862171 + PAW double counting = 62601.43355646 -62000.77935121 + entropy T*S EENTRO = -0.03049829 + eigenvalues EBANDS = -4687.69976641 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1003.18830373 eV + + energy without entropy = -1003.15780545 energy(sigma->0) = -1003.17305459 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 23) --------------------------------------- + + + POTLOK: cpu time 0.2966: real time 0.2967 + SETDIJ: cpu time 3.6877: real time 3.6895 + EDDAV: cpu time 26.7810: real time 26.8004 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0769: real time 0.0769 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.8447: real time 30.8661 + + eigenvalue-minimisations : 2616 + total energy-change (2. order) :-0.4875510E+01 (-0.1389543E+02) + number of electron 762.0000014 magnetization 0.0000000 + augmentation part -15.1698570 magnetization -0.0293579 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54193.28809266 + -Hartree energ DENC = -11625.89860339 + -exchange EXHF = 2070.11808550 + -V(xc)+E(xc) XCENC = 1532.55011587 + PAW double counting = 62596.33881776 -61995.10861440 + entropy T*S EENTRO = -0.01683953 + eigenvalues EBANDS = -4686.87164121 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1008.06381407 eV + + energy without entropy = -1008.04697454 energy(sigma->0) = -1008.05539431 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 24) --------------------------------------- + + + POTLOK: cpu time 0.2776: real time 0.2944 + SETDIJ: cpu time 3.7338: real time 3.7359 + EDDAV: cpu time 26.6571: real time 26.6762 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0778: real time 0.0783 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.7487: real time 30.7873 + + eigenvalue-minimisations : 2560 + total energy-change (2. order) : 0.4647988E+01 (-0.1391078E+02) + number of electron 762.0000014 magnetization -0.0000000 + augmentation part -15.0618936 magnetization -0.0857928 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54193.28809266 + -Hartree energ DENC = -11633.59428934 + -exchange EXHF = 2072.77839337 + -V(xc)+E(xc) XCENC = 1532.82847109 + PAW double counting = 62602.71553026 -62001.69603707 + entropy T*S EENTRO = -0.02154036 + eigenvalues EBANDS = -4677.25121904 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1003.41582575 eV + + energy without entropy = -1003.39428539 energy(sigma->0) = -1003.40505557 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 25) --------------------------------------- + + + POTLOK: cpu time 0.2949: real time 0.2950 + SETDIJ: cpu time 3.7121: real time 3.7139 + EDDAV: cpu time 26.8037: real time 26.8227 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.8905: real time 30.9114 + + eigenvalue-minimisations : 2640 + total energy-change (2. order) :-0.3537489E+01 (-0.1496721E+02) + number of electron 762.0000014 magnetization -0.0000000 + augmentation part -14.9175773 magnetization -0.0166664 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54193.28809266 + -Hartree energ DENC = -11623.67625709 + -exchange EXHF = 2070.20964246 + -V(xc)+E(xc) XCENC = 1532.84196668 + PAW double counting = 62591.84623502 -61990.74750247 + entropy T*S EENTRO = -0.01614668 + eigenvalues EBANDS = -4688.23611754 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1006.95331429 eV + + energy without entropy = -1006.93716762 energy(sigma->0) = -1006.94524096 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 26) --------------------------------------- + + + POTLOK: cpu time 0.2787: real time 0.2954 + SETDIJ: cpu time 3.6946: real time 3.6959 + EDDAV: cpu time 26.6362: real time 26.6555 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.6892: real time 30.7265 + + eigenvalue-minimisations : 2520 + total energy-change (2. order) : 0.3423016E+01 (-0.1362529E+02) + number of electron 762.0000014 magnetization 0.0000000 + augmentation part -15.0604985 magnetization -0.0205395 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54193.28809266 + -Hartree energ DENC = -11621.08977671 + -exchange EXHF = 2070.58732994 + -V(xc)+E(xc) XCENC = 1532.68402144 + PAW double counting = 62608.53915036 -62008.23646275 + entropy T*S EENTRO = -0.01344125 + eigenvalues EBANDS = -4686.82598491 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1003.53029856 eV + + energy without entropy = -1003.51685731 energy(sigma->0) = -1003.52357793 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 27) --------------------------------------- + + + POTLOK: cpu time 0.2797: real time 0.2961 + SETDIJ: cpu time 3.6903: real time 3.6920 + EDDAV: cpu time 26.6597: real time 26.6785 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 30.7100: real time 30.7469 + + eigenvalue-minimisations : 2568 + total energy-change (2. order) :-0.3789571E+01 (-0.1324895E+02) + number of electron 762.0000014 magnetization 0.0000000 + augmentation part -15.2006907 magnetization -0.0225803 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54193.28809266 + -Hartree energ DENC = -11627.00922453 + -exchange EXHF = 2070.40535273 + -V(xc)+E(xc) XCENC = 1532.59940810 + PAW double counting = 62607.98129699 -62007.21300901 + entropy T*S EENTRO = -0.02748271 + eigenvalues EBANDS = -4684.88107619 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1007.31986928 eV + + energy without entropy = -1007.29238656 energy(sigma->0) = -1007.30612792 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 28) --------------------------------------- + + + POTLOK: cpu time 0.2822: real time 0.2967 + SETDIJ: cpu time 3.6977: real time 3.6995 + EDDAV: cpu time 26.6696: real time 26.6877 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0783: real time 0.0783 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.7304: real time 30.7648 + + eigenvalue-minimisations : 2544 + total energy-change (2. order) : 0.3965862E+01 (-0.1362565E+02) + number of electron 762.0000014 magnetization 0.0000000 + augmentation part -15.2191420 magnetization -0.0517345 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54193.28809266 + -Hartree energ DENC = -11635.08558582 + -exchange EXHF = 2072.65996414 + -V(xc)+E(xc) XCENC = 1532.98219717 + PAW double counting = 62615.36251102 -62014.17997496 + entropy T*S EENTRO = -0.00160814 + eigenvalues EBANDS = -4675.91637608 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1003.35400734 eV + + energy without entropy = -1003.35239921 energy(sigma->0) = -1003.35320327 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 29) --------------------------------------- + + + POTLOK: cpu time 0.2977: real time 0.2978 + SETDIJ: cpu time 3.7023: real time 3.7041 + EDDAV: cpu time 26.7322: real time 26.7500 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0778: real time 0.0786 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.8123: real time 30.8328 + + eigenvalue-minimisations : 2560 + total energy-change (2. order) :-0.3318116E+01 (-0.1050925E+02) + number of electron 762.0000014 magnetization -0.0000000 + augmentation part -15.2215592 magnetization -0.0479464 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54193.28809266 + -Hartree energ DENC = -11623.01267606 + -exchange EXHF = 2069.83610685 + -V(xc)+E(xc) XCENC = 1532.80432233 + PAW double counting = 62592.35173039 -61990.93136072 + entropy T*S EENTRO = -0.00754939 + eigenvalues EBANDS = -4688.53756175 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1006.67212301 eV + + energy without entropy = -1006.66457362 energy(sigma->0) = -1006.66834831 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 30) --------------------------------------- + + + POTLOK: cpu time 0.2951: real time 0.2952 + SETDIJ: cpu time 3.7026: real time 3.7044 + EDDAV: cpu time 26.8647: real time 26.8819 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0768: real time 0.0768 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.9416: real time 30.9607 + + eigenvalue-minimisations : 2632 + total energy-change (2. order) : 0.3025313E+01 (-0.1024178E+02) + number of electron 762.0000013 magnetization 0.0000001 + augmentation part -15.1787212 magnetization -0.0301427 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54193.28809266 + -Hartree energ DENC = -11620.54619660 + -exchange EXHF = 2072.06883109 + -V(xc)+E(xc) XCENC = 1532.81572288 + PAW double counting = 62599.70622287 -61998.44179829 + entropy T*S EENTRO = -0.03534756 + eigenvalues EBANDS = -4690.03911021 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1003.64681046 eV + + energy without entropy = -1003.61146290 energy(sigma->0) = -1003.62913668 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 31) --------------------------------------- + + + POTLOK: cpu time 0.2801: real time 0.2944 + SETDIJ: cpu time 3.6983: real time 3.6997 + EDDAV: cpu time 26.7210: real time 26.7380 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.1017: real time 0.1017 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.8036: real time 30.8363 + + eigenvalue-minimisations : 2584 + total energy-change (2. order) :-0.3391671E+01 (-0.1277992E+02) + number of electron 762.0000013 magnetization -0.0000001 + augmentation part -15.1088589 magnetization -0.0263005 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54193.28809266 + -Hartree energ DENC = -11626.02341265 + -exchange EXHF = 2070.31050423 + -V(xc)+E(xc) XCENC = 1532.66429293 + PAW double counting = 62594.07571926 -61992.34848332 + entropy T*S EENTRO = -0.01396884 + eigenvalues EBANDS = -4686.52799853 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1007.03848158 eV + + energy without entropy = -1007.02451274 energy(sigma->0) = -1007.03149716 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 32) --------------------------------------- + + + POTLOK: cpu time 0.2946: real time 0.2951 + SETDIJ: cpu time 3.6918: real time 3.6931 + EDDAV: cpu time 26.6868: real time 26.7043 + DOS: cpu time 0.0016: real time 0.0015 + CHARGE: cpu time 0.0770: real time 0.0770 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.7525: real time 30.7719 + + eigenvalue-minimisations : 2584 + total energy-change (2. order) : 0.3374684E+01 (-0.1154556E+02) + number of electron 762.0000014 magnetization -0.0000000 + augmentation part -15.0272567 magnetization -0.0641591 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54193.28809266 + -Hartree energ DENC = -11631.06127089 + -exchange EXHF = 2071.92372191 + -V(xc)+E(xc) XCENC = 1532.73148948 + PAW double counting = 62599.84581081 -61998.35551346 + entropy T*S EENTRO = -0.02944273 + eigenvalues EBANDS = -4679.54345805 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1003.66379759 eV + + energy without entropy = -1003.63435487 energy(sigma->0) = -1003.64907623 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 33) --------------------------------------- + + + POTLOK: cpu time 0.2805: real time 0.2951 + SETDIJ: cpu time 3.6910: real time 3.6930 + EDDAV: cpu time 26.7264: real time 26.7467 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.7773: real time 30.8142 + + eigenvalue-minimisations : 2568 + total energy-change (2. order) :-0.5217999E+01 (-0.1728656E+02) + number of electron 762.0000014 magnetization -0.0000000 + augmentation part -14.9717191 magnetization -0.0571317 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54193.28809266 + -Hartree energ DENC = -11623.24912629 + -exchange EXHF = 2070.15514437 + -V(xc)+E(xc) XCENC = 1532.71141574 + PAW double counting = 62591.43107705 -61990.47132788 + entropy T*S EENTRO = -0.00200589 + eigenvalues EBANDS = -4690.28183902 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1008.88179658 eV + + energy without entropy = -1008.87979069 energy(sigma->0) = -1008.88079363 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 11( 34) --------------------------------------- + + + POTLOK: cpu time 0.2812: real time 0.2950 + SETDIJ: cpu time 3.6974: real time 3.6995 + EDDAV: cpu time 26.7006: real time 26.7200 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0782: real time 0.0782 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.7600: real time 30.7953 + + eigenvalue-minimisations : 2536 + total energy-change (2. order) : 0.5921443E+01 (-0.1313945E+02) + number of electron 762.0000013 magnetization 0.0000000 + augmentation part -14.9942998 magnetization -0.0286004 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54193.28809266 + -Hartree energ DENC = -11622.78167659 + -exchange EXHF = 2071.97090034 + -V(xc)+E(xc) XCENC = 1532.77105275 + PAW double counting = 62607.81355692 -62007.38791047 + entropy T*S EENTRO = -0.02231410 + eigenvalues EBANDS = -4686.14882772 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1002.96035352 eV + + energy without entropy = -1002.93803942 energy(sigma->0) = -1002.94919647 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + 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-0.334113 -1.379039 + 4.03475 9.48602 6.75836 -0.538092 -0.684408 -0.528247 + 1.22341 4.14396 9.38041 0.359807 -0.787013 -0.526120 + 4.11554 6.71886 9.58543 -0.118364 0.242088 -0.219226 + 6.76640 9.58292 9.33936 0.274801 -0.500053 0.110522 + 1.52376 9.49702 9.41129 -0.439155 0.008448 -0.320194 + ----------------------------------------------------------------------------------- + total drift: 1.270476 -0.863230 -0.317638 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -1004.18458869 eV + + energy without entropy= -1004.18458869 energy(sigma->0) = -1004.18458869 + + d Force = 0.5687833E+00[ 0.101E+00, 0.104E+01] d Energy = 0.1919632E+01-0.135E+01 + d Force = 0.1859735E+02[ 0.108E+02, 0.264E+02] d Ewald = 0.1858652E+02 0.108E-01 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9551: real time 3.9572 + + +-------------------------------------------------------------------------------------------------------- + + + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0270: real time 0.0619 + FEWALD: cpu time 0.0045: real time 0.0045 + + real space projection operators: + total allocation : 64537.44 KBytes + max/ min on nodes : 4778.62 3677.44 + + ORTHCH: cpu time 0.2117: real time 0.2127 + LOOP+: cpu time 1305.0376: real time 1306.3601 + + +--------------------------------------- Ionic step 12 ------------------------------------------- + + + + +--------------------------------------- Iteration 12( 1) --------------------------------------- + + + POTLOK: cpu time 0.2681: real time 0.2681 + SETDIJ: cpu time 3.6920: real time 3.6939 + EDDAV: cpu time 26.8147: real time 26.8333 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0768: real time 0.0773 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.8539: real time 30.8750 + + eigenvalue-minimisations : 2592 + total energy-change (2. order) : 0.5305303E+02 (-0.2977712E+03) + number of electron 762.0000012 magnetization -0.0000001 + augmentation part -14.5189813 magnetization -0.0251095 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54454.38406019 + -Hartree energ DENC = -11377.40383566 + -exchange EXHF = 2064.83101926 + -V(xc)+E(xc) XCENC = 1531.37732645 + PAW double counting = 62607.34933506 -62006.84288568 + entropy T*S EENTRO = -0.00011838 + eigenvalues EBANDS = -4613.71260283 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -954.67286398 eV + + energy without entropy = -954.67274560 energy(sigma->0) = -954.67280479 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 2) --------------------------------------- + + + POTLOK: cpu time 0.2786: real time 0.2968 + SETDIJ: cpu time 3.6953: real time 3.6972 + EDDAV: cpu time 27.0178: real time 27.0346 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0783: real time 0.0783 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.0725: real time 31.1094 + + eigenvalue-minimisations : 2808 + total energy-change (2. order) :-0.5109253E+02 (-0.4285464E+02) + number of electron 762.0000011 magnetization 0.0000001 + augmentation part -15.4070936 magnetization 0.0102077 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54454.38406019 + -Hartree energ DENC = -11311.21757361 + -exchange EXHF = 2054.85878281 + -V(xc)+E(xc) XCENC = 1527.55107921 + PAW double counting = 62902.55075398 -62304.38164155 + entropy T*S EENTRO = -0.03115168 + eigenvalues EBANDS = -4714.82453836 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1005.76539140 eV + + energy without entropy = -1005.73423972 energy(sigma->0) = -1005.74981556 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 3) --------------------------------------- + + + POTLOK: cpu time 0.2780: real time 0.2941 + SETDIJ: cpu time 3.6912: real time 3.6930 + EDDAV: cpu time 27.9859: real time 28.0049 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.0353: real time 32.0722 + + eigenvalue-minimisations : 3152 + total energy-change (2. order) :-0.6045768E+01 (-0.9995171E+01) + number of electron 762.0000010 magnetization -0.0000000 + augmentation part -15.5101569 magnetization 0.0203743 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54454.38406019 + -Hartree energ DENC = -11353.59101280 + -exchange EXHF = 2074.91731677 + -V(xc)+E(xc) XCENC = 1530.45384741 + PAW double counting = 62777.11701240 -62175.68813377 + entropy T*S EENTRO = -0.02886664 + eigenvalues EBANDS = -4704.72022034 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1011.81115917 eV + + energy without entropy = -1011.78229253 energy(sigma->0) = -1011.79672585 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 4) --------------------------------------- + + + POTLOK: cpu time 0.2830: real time 0.2959 + SETDIJ: cpu time 3.6905: real time 3.6922 + EDDAV: cpu time 28.1632: real time 28.1829 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.2165: real time 32.2508 + + eigenvalue-minimisations : 3296 + total energy-change (2. order) : 0.1194669E+01 (-0.6829197E+01) + number of electron 762.0000010 magnetization 0.0000000 + augmentation part -15.3490895 magnetization 0.0382373 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54454.38406019 + -Hartree energ DENC = -11374.30687576 + -exchange EXHF = 2074.26144076 + -V(xc)+E(xc) XCENC = 1532.09935099 + PAW double counting = 62569.61821623 -61966.20080379 + entropy T*S EENTRO = -0.01162961 + eigenvalues EBANDS = -4685.80508718 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1010.61649056 eV + + energy without entropy = -1010.60486095 energy(sigma->0) = -1010.61067576 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 5) --------------------------------------- + + + POTLOK: cpu time 0.2808: real time 0.2962 + SETDIJ: cpu time 3.6925: real time 3.6943 + EDDAV: cpu time 27.3757: real time 27.3936 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.4289: real time 31.4641 + + eigenvalue-minimisations : 2896 + total energy-change (2. order) :-0.4854110E+00 (-0.7055612E+01) + number of electron 762.0000009 magnetization 0.0000000 + augmentation part -15.2227251 magnetization -0.0158290 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54454.38406019 + -Hartree energ DENC = -11366.06984070 + -exchange EXHF = 2069.51343592 + -V(xc)+E(xc) XCENC = 1531.81890198 + PAW double counting = 62424.08896820 -61820.88539705 + entropy T*S EENTRO = -0.03828455 + eigenvalues EBANDS = -4689.25858318 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1011.10190157 eV + + energy without entropy = -1011.06361702 energy(sigma->0) = -1011.08275929 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 6) --------------------------------------- + + + POTLOK: cpu time 0.2954: real time 0.2963 + SETDIJ: cpu time 3.7192: real time 3.7205 + EDDAV: cpu time 27.3630: real time 27.3798 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0805: real time 0.0805 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.4608: real time 31.4797 + + eigenvalue-minimisations : 2896 + total energy-change (2. order) :-0.1223669E+00 (-0.1246537E+02) + number of electron 762.0000009 magnetization 0.0000000 + augmentation part -15.2520901 magnetization -0.0199646 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54454.38406019 + -Hartree energ DENC = -11361.49355637 + -exchange EXHF = 2068.57057745 + -V(xc)+E(xc) XCENC = 1531.35753044 + PAW double counting = 62360.06097247 -61758.00740679 + entropy T*S EENTRO = -0.06896203 + eigenvalues EBANDS = -4691.37232141 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1011.22426843 eV + + energy without entropy = -1011.15530640 energy(sigma->0) = -1011.18978742 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 7) --------------------------------------- + + + POTLOK: cpu time 0.2811: real time 0.2951 + SETDIJ: cpu time 3.6899: real time 3.6916 + EDDAV: cpu time 28.0037: real time 28.0228 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0787: real time 0.0787 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.0560: real time 32.0907 + + eigenvalue-minimisations : 2848 + total energy-change (2. order) :-0.1017712E+01 (-0.4440381E+01) + number of electron 762.0000009 magnetization -0.0000000 + augmentation part -15.6803172 magnetization 0.0105099 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54454.38406019 + -Hartree energ DENC = -11363.46520459 + -exchange EXHF = 2067.52817584 + -V(xc)+E(xc) XCENC = 1531.17653890 + PAW double counting = 62296.56146512 -61693.53757754 + entropy T*S EENTRO = -0.04583317 + eigenvalues EBANDS = -4690.18844303 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1012.24198066 eV + + energy without entropy = -1012.19614749 energy(sigma->0) = -1012.21906408 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 8) --------------------------------------- + + + POTLOK: cpu time 0.2798: real time 0.2957 + SETDIJ: cpu time 3.6858: real time 3.6877 + EDDAV: cpu time 27.0626: real time 27.0826 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0782: real time 0.0782 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.1088: real time 31.1465 + + eigenvalue-minimisations : 2856 + total energy-change (2. order) : 0.1449513E+01 (-0.6860838E+01) + number of electron 762.0000010 magnetization 0.0000000 + augmentation part -15.6971852 magnetization 0.0731928 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54454.38406019 + -Hartree energ DENC = -11369.93594450 + -exchange EXHF = 2071.55222261 + -V(xc)+E(xc) XCENC = 1531.81500933 + PAW double counting = 62252.80589121 -61648.69813159 + entropy T*S EENTRO = -0.01287506 + eigenvalues EBANDS = -4688.04753732 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1010.79246751 eV + + energy without entropy = -1010.77959245 energy(sigma->0) = -1010.78602998 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 9) --------------------------------------- + + + POTLOK: cpu time 0.2810: real time 0.2969 + SETDIJ: cpu time 3.6911: real time 3.6931 + EDDAV: cpu time 27.1145: real time 27.1330 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.1669: real time 31.2032 + + eigenvalue-minimisations : 2744 + total energy-change (2. order) :-0.1376685E+01 (-0.6256888E+01) + number of electron 762.0000009 magnetization 0.0000001 + augmentation part -15.2993055 magnetization -0.0149829 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54454.38406019 + -Hartree energ DENC = -11367.64428965 + -exchange EXHF = 2071.40267557 + -V(xc)+E(xc) XCENC = 1532.01170591 + PAW double counting = 62222.72292672 -61618.16740520 + entropy T*S EENTRO = -0.02937881 + eigenvalues EBANDS = -4692.19428478 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1012.16915242 eV + + energy without entropy = -1012.13977361 energy(sigma->0) = -1012.15446302 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 10) --------------------------------------- + + + POTLOK: cpu time 0.2803: real time 0.2959 + SETDIJ: cpu time 3.6932: real time 3.6945 + EDDAV: cpu time 27.2703: real time 27.2900 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0789: real time 0.0789 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.3253: real time 31.3619 + + eigenvalue-minimisations : 2704 + total energy-change (2. order) : 0.2432233E+01 (-0.1208419E+02) + number of electron 762.0000010 magnetization -0.0000000 + augmentation part -15.2372260 magnetization -0.0146283 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54454.38406019 + -Hartree energ DENC = -11365.78840775 + -exchange EXHF = 2070.10828400 + -V(xc)+E(xc) XCENC = 1531.69026317 + PAW double counting = 62220.74289356 -61617.64558602 + entropy T*S EENTRO = -0.04886253 + eigenvalues EBANDS = -4688.52440171 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1009.73691947 eV + + energy without entropy = -1009.68805694 energy(sigma->0) = -1009.71248821 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 11) --------------------------------------- + + + POTLOK: cpu time 0.2962: real time 0.2963 + SETDIJ: cpu time 3.6917: real time 3.6936 + EDDAV: cpu time 27.7207: real time 27.7401 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0776: real time 0.0781 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.7886: real time 31.8105 + + eigenvalue-minimisations : 2664 + total energy-change (2. order) :-0.4154974E+01 (-0.8809759E+01) + number of electron 762.0000010 magnetization -0.0000000 + augmentation part -15.4734193 magnetization -0.0078954 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54454.38406019 + -Hartree energ DENC = -11366.04415789 + -exchange EXHF = 2067.69549458 + -V(xc)+E(xc) XCENC = 1531.26560803 + PAW double counting = 62206.24991211 -61602.93029230 + entropy T*S EENTRO = -0.04433035 + eigenvalues EBANDS = -4689.81302569 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.89189370 eV + + energy without entropy = -1013.84756335 energy(sigma->0) = -1013.86972852 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 12) --------------------------------------- + + + POTLOK: cpu time 0.2818: real time 0.2963 + SETDIJ: cpu time 3.6943: real time 3.6962 + EDDAV: cpu time 26.8518: real time 26.8718 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0786: real time 0.0786 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.9088: real time 30.9452 + + eigenvalue-minimisations : 2512 + total energy-change (2. order) : 0.2862011E+01 (-0.9587736E+01) + number of electron 762.0000010 magnetization -0.0000000 + augmentation part -15.5630972 magnetization 0.0523418 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54454.38406019 + -Hartree energ DENC = -11369.90389530 + -exchange EXHF = 2070.67215493 + -V(xc)+E(xc) XCENC = 1531.63507615 + PAW double counting = 62209.83874507 -61606.20404140 + entropy T*S EENTRO = -0.00542561 + eigenvalues EBANDS = -4686.79139446 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1011.02988281 eV + + energy without entropy = -1011.02445720 energy(sigma->0) = -1011.02717001 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 13) --------------------------------------- + + + POTLOK: cpu time 0.2936: real time 0.2942 + SETDIJ: cpu time 3.7007: real time 3.7020 + EDDAV: cpu time 27.5666: real time 27.5863 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0781: real time 0.0781 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.6415: real time 31.6630 + + eigenvalue-minimisations : 2832 + total energy-change (2. order) :-0.1760776E+01 (-0.6526775E+01) + number of electron 762.0000009 magnetization 0.0000000 + augmentation part -15.4467974 magnetization 0.0111438 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54454.38406019 + -Hartree energ DENC = -11369.21515099 + -exchange EXHF = 2070.78131167 + -V(xc)+E(xc) XCENC = 1531.85380940 + PAW double counting = 62207.66099310 -61603.42750540 + entropy T*S EENTRO = -0.04657017 + eigenvalues EBANDS = -4690.12644429 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1012.79065885 eV + + energy without entropy = -1012.74408869 energy(sigma->0) = -1012.76737377 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 14) --------------------------------------- + + + POTLOK: cpu time 0.2799: real time 0.2955 + SETDIJ: cpu time 3.7280: real time 3.7297 + EDDAV: cpu time 26.9577: real time 26.9771 + DOS: cpu time 0.0018: real time 0.0018 + CHARGE: cpu time 0.0787: real time 0.0787 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.0468: real time 31.0836 + + eigenvalue-minimisations : 2728 + total energy-change (2. order) : 0.2868183E+01 (-0.1367786E+02) + number of electron 762.0000010 magnetization 0.0000000 + augmentation part -15.2759345 magnetization -0.0056850 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54454.38406019 + -Hartree energ DENC = -11370.29596638 + -exchange EXHF = 2070.86207700 + -V(xc)+E(xc) XCENC = 1531.85467327 + PAW double counting = 62217.79623372 -61614.72319717 + entropy T*S EENTRO = -0.03536218 + eigenvalues EBANDS = -4685.10983227 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1009.92247619 eV + + energy without entropy = -1009.88711402 energy(sigma->0) = -1009.90479511 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 15) --------------------------------------- + + + POTLOK: cpu time 0.2812: real time 0.2968 + SETDIJ: cpu time 3.7019: real time 3.7032 + EDDAV: cpu time 27.5099: real time 27.5294 + DOS: cpu time 0.0016: real time 0.0015 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.5733: real time 31.6096 + + eigenvalue-minimisations : 2728 + total energy-change (2. order) :-0.4157924E+01 (-0.9381276E+01) + number of electron 762.0000010 magnetization -0.0000000 + augmentation part -15.4465225 magnetization 0.0380823 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54454.38406019 + -Hartree energ DENC = -11370.22988938 + -exchange EXHF = 2068.16332076 + -V(xc)+E(xc) XCENC = 1531.47986350 + PAW double counting = 62208.16900365 -61604.71770736 + entropy T*S EENTRO = -0.02112792 + eigenvalues EBANDS = -4686.65276085 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.08039979 eV + + energy without entropy = -1014.05927187 energy(sigma->0) = -1014.06983583 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 16) --------------------------------------- + + + POTLOK: cpu time 0.2829: real time 0.2971 + SETDIJ: cpu time 3.7130: real time 3.7146 + EDDAV: cpu time 27.3333: real time 27.3511 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0798: real time 0.0798 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.4114: real time 31.4451 + + eigenvalue-minimisations : 2624 + total energy-change (2. order) : 0.4583220E+01 (-0.6823384E+01) + number of electron 762.0000010 magnetization -0.0000000 + augmentation part -15.5242724 magnetization 0.0718618 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54454.38406019 + -Hartree energ DENC = -11368.92969006 + -exchange EXHF = 2070.30225433 + -V(xc)+E(xc) XCENC = 1531.60484720 + PAW double counting = 62208.05477817 -61604.69041894 + entropy T*S EENTRO = -0.04140675 + eigenvalues EBANDS = -4685.52644141 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1009.49717965 eV + + energy without entropy = -1009.45577290 energy(sigma->0) = -1009.47647628 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 17) --------------------------------------- + + + POTLOK: cpu time 0.2790: real time 0.2956 + SETDIJ: cpu time 3.6870: real time 3.6882 + EDDAV: cpu time 28.0792: real time 28.0981 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.1249: real time 32.1617 + + eigenvalue-minimisations : 3072 + total energy-change (2. order) :-0.3077078E+01 (-0.4682846E+01) + number of electron 762.0000009 magnetization -0.0000000 + augmentation part -15.5937131 magnetization 0.0518691 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54454.38406019 + -Hartree energ DENC = -11368.81212981 + -exchange EXHF = 2069.62645473 + -V(xc)+E(xc) XCENC = 1531.88734090 + PAW double counting = 62206.30654689 -61602.15495118 + entropy T*S EENTRO = -0.00503805 + eigenvalues EBANDS = -4689.15137858 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1012.57425728 eV + + energy without entropy = -1012.56921923 energy(sigma->0) = -1012.57173826 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 18) --------------------------------------- + + + POTLOK: cpu time 0.2946: real time 0.2957 + SETDIJ: cpu time 3.6955: real time 3.6968 + EDDAV: cpu time 26.7543: real time 26.7715 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.8248: real time 30.8445 + + eigenvalue-minimisations : 2600 + total energy-change (2. order) : 0.4323151E+01 (-0.8917684E+01) + number of electron 762.0000010 magnetization 0.0000000 + augmentation part -15.3832543 magnetization 0.0022990 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54454.38406019 + -Hartree energ DENC = -11369.01414271 + -exchange EXHF = 2072.08818184 + -V(xc)+E(xc) XCENC = 1531.85965108 + PAW double counting = 62212.67077127 -61609.19714054 + entropy T*S EENTRO = -0.02264580 + eigenvalues EBANDS = -4686.36467930 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1008.25110636 eV + + energy without entropy = -1008.22846056 energy(sigma->0) = -1008.23978346 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 19) --------------------------------------- + + + POTLOK: cpu time 0.2804: real time 0.2954 + SETDIJ: cpu time 3.6907: real time 3.6920 + EDDAV: cpu time 27.4360: real time 27.4551 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.4873: real time 31.5228 + + eigenvalue-minimisations : 2840 + total energy-change (2. order) :-0.5596151E+01 (-0.8748138E+01) + number of electron 762.0000010 magnetization -0.0000001 + augmentation part -15.4706788 magnetization 0.0645445 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54454.38406019 + -Hartree energ DENC = -11370.39034034 + -exchange EXHF = 2068.90027540 + -V(xc)+E(xc) XCENC = 1531.58004277 + PAW double counting = 62204.12908175 -61600.20221924 + entropy T*S EENTRO = -0.02024451 + eigenvalues EBANDS = -4687.57275065 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.84725702 eV + + energy without entropy = -1013.82701251 energy(sigma->0) = -1013.83713476 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 20) --------------------------------------- + + + POTLOK: cpu time 0.2806: real time 0.2951 + SETDIJ: cpu time 3.6908: real time 3.6925 + EDDAV: cpu time 26.9836: real time 27.0034 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0796: real time 0.0796 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.0373: real time 31.0733 + + eigenvalue-minimisations : 2600 + total energy-change (2. order) : 0.5310223E+01 (-0.4198412E+01) + number of electron 762.0000009 magnetization 0.0000000 + augmentation part -15.4655199 magnetization 0.0229847 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54454.38406019 + -Hartree energ DENC = -11366.84509898 + -exchange EXHF = 2070.26883169 + -V(xc)+E(xc) XCENC = 1531.76210417 + PAW double counting = 62210.02694595 -61606.24877428 + entropy T*S EENTRO = -0.06550067 + eigenvalues EBANDS = -4687.16443924 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1008.53703355 eV + + energy without entropy = -1008.47153288 energy(sigma->0) = -1008.50428322 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 21) --------------------------------------- + + + POTLOK: cpu time 0.2817: real time 0.2967 + SETDIJ: cpu time 3.6931: real time 3.6952 + EDDAV: cpu time 28.1412: real time 28.1619 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0779: real time 0.0780 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.1966: real time 32.2343 + + eigenvalue-minimisations : 2944 + total energy-change (2. order) :-0.4324198E+01 (-0.5728296E+01) + number of electron 762.0000009 magnetization -0.0000000 + augmentation part -15.7176825 magnetization -0.0091188 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54454.38406019 + -Hartree energ DENC = -11369.81813309 + -exchange EXHF = 2068.44386650 + -V(xc)+E(xc) XCENC = 1531.58363121 + PAW double counting = 62218.17657206 -61613.82060565 + entropy T*S EENTRO = -0.01907052 + eigenvalues EBANDS = -4687.13638975 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1012.86123143 eV + + energy without entropy = -1012.84216091 energy(sigma->0) = -1012.85169617 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 22) --------------------------------------- + + + POTLOK: cpu time 0.2825: real time 0.2955 + SETDIJ: cpu time 3.7034: real time 3.7052 + EDDAV: cpu time 26.8702: real time 26.8895 + DOS: cpu time 0.0017: real time 0.0016 + CHARGE: cpu time 0.0800: real time 0.0800 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.9388: real time 30.9729 + + eigenvalue-minimisations : 2720 + total energy-change (2. order) : 0.4788792E+01 (-0.1186706E+02) + number of electron 762.0000010 magnetization 0.0000000 + augmentation part -15.3882306 magnetization 0.0242006 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54454.38406019 + -Hartree energ DENC = -11371.73188446 + -exchange EXHF = 2073.13599478 + -V(xc)+E(xc) XCENC = 1531.95381631 + PAW double counting = 62222.75890555 -61619.04123963 + entropy T*S EENTRO = -0.03873268 + eigenvalues EBANDS = -4684.83819673 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1008.07243906 eV + + energy without entropy = -1008.03370638 energy(sigma->0) = -1008.05307272 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 23) --------------------------------------- + + + POTLOK: cpu time 0.2961: real time 0.2962 + SETDIJ: cpu time 3.6948: real time 3.6966 + EDDAV: cpu time 27.4873: real time 27.5078 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0781: real time 0.0781 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.5587: real time 31.5811 + + eigenvalue-minimisations : 2784 + total energy-change (2. order) :-0.6321610E+01 (-0.8286930E+01) + number of electron 762.0000009 magnetization -0.0000001 + augmentation part -15.5912180 magnetization 0.0936216 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54454.38406019 + -Hartree energ DENC = -11369.29488511 + -exchange EXHF = 2068.26365081 + -V(xc)+E(xc) XCENC = 1531.56792240 + PAW double counting = 62205.53354585 -61601.60470102 + entropy T*S EENTRO = -0.00543449 + eigenvalues EBANDS = -4688.58304530 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.39404904 eV + + energy without entropy = -1014.38861455 energy(sigma->0) = -1014.39133179 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 24) --------------------------------------- + + + POTLOK: cpu time 0.2795: real time 0.2951 + SETDIJ: cpu time 3.6948: real time 3.6967 + EDDAV: cpu time 27.0866: real time 27.1050 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0793: real time 0.0793 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.1427: real time 31.1787 + + eigenvalue-minimisations : 2808 + total energy-change (2. order) : 0.4838175E+01 (-0.2875677E+01) + number of electron 762.0000009 magnetization 0.0000000 + augmentation part -15.7421584 magnetization 0.0783415 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54454.38406019 + -Hartree energ DENC = -11364.91744954 + -exchange EXHF = 2069.88639733 + -V(xc)+E(xc) XCENC = 1531.65738333 + PAW double counting = 62200.37819706 -61596.02202254 + entropy T*S EENTRO = -0.05018879 + eigenvalues EBANDS = -4690.21708912 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1009.55587447 eV + + energy without entropy = -1009.50568568 energy(sigma->0) = -1009.53078008 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 25) --------------------------------------- + + + POTLOK: cpu time 0.2953: real time 0.2955 + SETDIJ: cpu time 3.6942: real time 3.6961 + EDDAV: cpu time 27.4852: real time 27.5033 + DOS: cpu time 0.0016: real time 0.0015 + CHARGE: cpu time 0.0769: real time 0.0769 + MIXING: cpu time 0.0009: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.5539: real time 31.5742 + + eigenvalue-minimisations : 2776 + total energy-change (2. order) :-0.2219308E+01 (-0.5577415E+01) + number of electron 762.0000009 magnetization 0.0000000 + augmentation part -15.7215250 magnetization 0.0160932 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54454.38406019 + -Hartree energ DENC = -11369.00959216 + -exchange EXHF = 2070.31909501 + -V(xc)+E(xc) XCENC = 1531.71671719 + PAW double counting = 62202.07753479 -61597.02049780 + entropy T*S EENTRO = -0.01680472 + eigenvalues EBANDS = -4689.57053277 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1011.77518265 eV + + energy without entropy = -1011.75837793 energy(sigma->0) = -1011.76678029 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 26) --------------------------------------- + + + POTLOK: cpu time 0.2806: real time 0.2955 + SETDIJ: cpu time 3.6934: real time 3.6948 + EDDAV: cpu time 26.9729: real time 26.9894 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0792: real time 0.0792 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.0284: real time 31.0612 + + eigenvalue-minimisations : 2768 + total energy-change (2. order) : 0.2585125E+01 (-0.1010434E+02) + number of electron 762.0000010 magnetization 0.0000000 + augmentation part -15.3934053 magnetization 0.0272327 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54454.38406019 + -Hartree energ DENC = -11367.99931309 + -exchange EXHF = 2072.20584332 + -V(xc)+E(xc) XCENC = 1531.82081561 + PAW double counting = 62204.75095307 -61600.45454403 + entropy T*S EENTRO = -0.03591717 + eigenvalues EBANDS = -4689.20679365 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1009.19005813 eV + + energy without entropy = -1009.15414095 energy(sigma->0) = -1009.17209954 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 27) --------------------------------------- + + + POTLOK: cpu time 0.2937: real time 0.2955 + SETDIJ: cpu time 3.7217: real time 3.7233 + EDDAV: cpu time 27.3665: real time 27.3843 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.4621: real time 31.4834 + + eigenvalue-minimisations : 2712 + total energy-change (2. order) :-0.4496250E+01 (-0.8676342E+01) + number of electron 762.0000010 magnetization -0.0000000 + augmentation part -15.6016269 magnetization 0.0499946 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54454.38406019 + -Hartree energ DENC = -11367.12303730 + -exchange EXHF = 2068.33833393 + -V(xc)+E(xc) XCENC = 1531.40275593 + PAW double counting = 62194.58549399 -61590.55659373 + entropy T*S EENTRO = -0.00985484 + eigenvalues EBANDS = -4690.05230351 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.68630771 eV + + energy without entropy = -1013.67645287 energy(sigma->0) = -1013.68138029 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 28) --------------------------------------- + + + POTLOK: cpu time 0.2789: real time 0.2954 + SETDIJ: cpu time 3.7059: real time 3.7076 + EDDAV: cpu time 27.2606: real time 27.2792 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0787: real time 0.0787 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.3266: real time 31.3635 + + eigenvalue-minimisations : 2760 + total energy-change (2. order) : 0.2897434E+01 (-0.6194670E+01) + number of electron 762.0000009 magnetization 0.0000000 + augmentation part -15.6371743 magnetization 0.0043293 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54454.38406019 + -Hartree energ DENC = -11364.98789429 + -exchange EXHF = 2070.58399291 + -V(xc)+E(xc) XCENC = 1531.52264875 + PAW double counting = 62204.21696682 -61599.96760348 + entropy T*S EENTRO = -0.03257176 + eigenvalues EBANDS = -4691.85331082 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1010.78887407 eV + + energy without entropy = -1010.75630230 energy(sigma->0) = -1010.77258819 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 29) --------------------------------------- + + + POTLOK: cpu time 0.2957: real time 0.2963 + SETDIJ: cpu time 3.7067: real time 3.7080 + EDDAV: cpu time 27.3469: real time 27.3660 + DOS: cpu time 0.0017: real time 0.0016 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.4294: real time 31.4504 + + eigenvalue-minimisations : 2704 + total energy-change (2. order) :-0.8549404E+00 (-0.6025314E+01) + number of electron 762.0000009 magnetization 0.0000000 + augmentation part -15.6347900 magnetization -0.0175278 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54454.38406019 + -Hartree energ DENC = -11370.85672067 + -exchange EXHF = 2070.59054885 + -V(xc)+E(xc) XCENC = 1531.72021732 + PAW double counting = 62210.53882073 -61605.69564921 + entropy T*S EENTRO = -0.04320031 + eigenvalues EBANDS = -4687.62672898 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1011.64381446 eV + + energy without entropy = -1011.60061415 energy(sigma->0) = -1011.62221430 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 30) --------------------------------------- + + + POTLOK: cpu time 0.2955: real time 0.2957 + SETDIJ: cpu time 3.6924: real time 3.6941 + EDDAV: cpu time 27.0603: real time 27.0798 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0788: real time 0.0788 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.1293: real time 31.1507 + + eigenvalue-minimisations : 2640 + total energy-change (2. order) : 0.1348165E+01 (-0.1165550E+02) + number of electron 762.0000010 magnetization 0.0000000 + augmentation part -15.4040275 magnetization 0.0042088 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54454.38406019 + -Hartree energ DENC = -11371.64582555 + -exchange EXHF = 2071.19086760 + -V(xc)+E(xc) XCENC = 1531.84450001 + PAW double counting = 62212.35696344 -61608.17960338 + entropy T*S EENTRO = -0.02920914 + eigenvalues EBANDS = -4685.56224023 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1010.29564943 eV + + energy without entropy = -1010.26644029 energy(sigma->0) = -1010.28104486 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 31) --------------------------------------- + + + POTLOK: cpu time 0.2809: real time 0.2947 + SETDIJ: cpu time 3.6899: real time 3.6917 + EDDAV: cpu time 26.9918: real time 27.0116 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0769: real time 0.0769 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.0420: real time 31.0774 + + eigenvalue-minimisations : 2608 + total energy-change (2. order) :-0.3287969E+01 (-0.9854465E+01) + number of electron 762.0000010 magnetization 0.0000000 + augmentation part -15.6289737 magnetization 0.0079045 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54454.38406019 + -Hartree energ DENC = -11371.24704736 + -exchange EXHF = 2068.97015342 + -V(xc)+E(xc) XCENC = 1531.50413073 + PAW double counting = 62204.97545482 -61601.06974687 + entropy T*S EENTRO = -0.02771185 + eigenvalues EBANDS = -4686.41774943 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.58361873 eV + + energy without entropy = -1013.55590688 energy(sigma->0) = -1013.56976280 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 32) --------------------------------------- + + + POTLOK: cpu time 0.2959: real time 0.2960 + SETDIJ: cpu time 3.6927: real time 3.6945 + EDDAV: cpu time 26.7834: real time 26.8018 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0791: real time 0.0791 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 30.8534: real time 30.8738 + + eigenvalue-minimisations : 2600 + total energy-change (2. order) : 0.2609935E+01 (-0.6671908E+01) + number of electron 762.0000009 magnetization -0.0000001 + augmentation part -15.5898526 magnetization 0.0185867 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54454.38406019 + -Hartree energ DENC = -11365.57205482 + -exchange EXHF = 2069.97769960 + -V(xc)+E(xc) XCENC = 1531.53880363 + PAW double counting = 62209.35820507 -61605.23492727 + entropy T*S EENTRO = -0.05568929 + eigenvalues EBANDS = -4690.71461836 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1010.97368364 eV + + energy without entropy = -1010.91799435 energy(sigma->0) = -1010.94583899 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 33) --------------------------------------- + + + POTLOK: cpu time 0.2794: real time 0.2963 + SETDIJ: cpu time 3.6966: real time 3.6984 + EDDAV: cpu time 27.6458: real time 27.6636 + DOS: cpu time 0.0016: real time 0.0015 + CHARGE: cpu time 0.0767: real time 0.0767 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.7008: real time 31.7373 + + eigenvalue-minimisations : 2760 + total energy-change (2. order) :-0.1241149E+01 (-0.6365945E+01) + number of electron 762.0000009 magnetization 0.0000001 + augmentation part -15.7137222 magnetization 0.0048557 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54454.38406019 + -Hartree energ DENC = -11370.78384337 + -exchange EXHF = 2069.46733196 + -V(xc)+E(xc) XCENC = 1531.60463470 + PAW double counting = 62215.61294775 -61610.82917512 + entropy T*S EENTRO = -0.00908074 + eigenvalues EBANDS = -4687.00654571 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1012.21483272 eV + + energy without entropy = -1012.20575198 energy(sigma->0) = -1012.21029235 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 34) --------------------------------------- + + + POTLOK: cpu time 0.2796: real time 0.2966 + SETDIJ: cpu time 3.7000: real time 3.7018 + EDDAV: cpu time 26.8662: real time 26.8835 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0779: real time 0.0779 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.9264: real time 30.9625 + + eigenvalue-minimisations : 2648 + total energy-change (2. order) : 0.2908457E+01 (-0.9791012E+01) + number of electron 762.0000009 magnetization -0.0000001 + augmentation part -15.4166601 magnetization 0.0024641 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54454.38406019 + -Hartree energ DENC = -11370.25818019 + -exchange EXHF = 2072.43651589 + -V(xc)+E(xc) XCENC = 1531.82256033 + PAW double counting = 62218.35507920 -61614.19772110 + entropy T*S EENTRO = -0.03563619 + eigenvalues EBANDS = -4687.15789173 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1009.30637599 eV + + energy without entropy = -1009.27073980 energy(sigma->0) = -1009.28855790 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 35) --------------------------------------- + + + POTLOK: cpu time 0.2964: real time 0.2966 + SETDIJ: cpu time 3.6920: real time 3.6937 + EDDAV: cpu time 27.1940: real time 27.2102 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.2624: real time 31.2806 + + eigenvalue-minimisations : 2680 + total energy-change (2. order) :-0.4480867E+01 (-0.1009983E+02) + number of electron 762.0000010 magnetization 0.0000001 + augmentation part -15.5630136 magnetization 0.0183289 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54454.38406019 + -Hartree energ DENC = -11370.66910205 + -exchange EXHF = 2069.04559319 + -V(xc)+E(xc) XCENC = 1531.54659692 + PAW double counting = 62209.28861754 -61605.27448006 + entropy T*S EENTRO = -0.03821792 + eigenvalues EBANDS = -4687.41514876 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.78724331 eV + + energy without entropy = -1013.74902540 energy(sigma->0) = -1013.76813436 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 36) --------------------------------------- + + + POTLOK: cpu time 0.2795: real time 0.2958 + SETDIJ: cpu time 3.6883: real time 3.6900 + EDDAV: cpu time 26.9192: real time 26.9376 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0794: real time 0.0795 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.9690: real time 31.0054 + + eigenvalue-minimisations : 2720 + total energy-change (2. order) : 0.2618623E+01 (-0.7777445E+01) + number of electron 762.0000009 magnetization -0.0000001 + augmentation part -15.5476176 magnetization -0.0298536 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54454.38406019 + -Hartree energ DENC = -11365.74338422 + -exchange EXHF = 2069.64082451 + -V(xc)+E(xc) XCENC = 1531.51751146 + PAW double counting = 62213.14555924 -61609.23276822 + entropy T*S EENTRO = -0.04799438 + eigenvalues EBANDS = -4690.17726626 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1011.16862005 eV + + energy without entropy = -1011.12062568 energy(sigma->0) = -1011.14462286 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 37) --------------------------------------- + + + POTLOK: cpu time 0.2946: real time 0.2947 + SETDIJ: cpu time 3.6958: real time 3.6976 + EDDAV: cpu time 27.2777: real time 27.2978 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0770: real time 0.0770 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.3477: real time 31.3697 + + eigenvalue-minimisations : 2688 + total energy-change (2. order) :-0.1036058E+01 (-0.6576043E+01) + number of electron 762.0000009 magnetization 0.0000000 + augmentation part -15.6505113 magnetization 0.0037447 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54454.38406019 + -Hartree energ DENC = -11370.15012120 + -exchange EXHF = 2069.51840603 + -V(xc)+E(xc) XCENC = 1531.58461639 + PAW double counting = 62216.78291240 -61612.18181394 + entropy T*S EENTRO = -0.04020183 + eigenvalues EBANDS = -4687.44737369 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1012.20467803 eV + + energy without entropy = -1012.16447619 energy(sigma->0) = -1012.18457711 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 38) --------------------------------------- + + + POTLOK: cpu time 0.2798: real time 0.2949 + SETDIJ: cpu time 3.6929: real time 3.6942 + EDDAV: cpu time 26.8233: real time 26.8405 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.8763: real time 30.9100 + + eigenvalue-minimisations : 2632 + total energy-change (2. order) : 0.2184231E+01 (-0.1269162E+02) + number of electron 762.0000010 magnetization -0.0000001 + augmentation part -15.3557124 magnetization -0.0070138 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54454.38406019 + -Hartree energ DENC = -11371.89847757 + -exchange EXHF = 2071.92320930 + -V(xc)+E(xc) XCENC = 1531.87543085 + PAW double counting = 62222.53759442 -61618.46470125 + entropy T*S EENTRO = -0.03798330 + eigenvalues EBANDS = -4685.68441738 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1010.02044713 eV + + energy without entropy = -1009.98246383 energy(sigma->0) = -1010.00145548 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 39) --------------------------------------- + + + POTLOK: cpu time 0.2786: real time 0.2959 + SETDIJ: cpu time 3.6928: real time 3.6945 + EDDAV: cpu time 27.0300: real time 27.0482 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0790: real time 0.0790 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.0831: real time 31.1203 + + eigenvalue-minimisations : 2656 + total energy-change (2. order) :-0.3942119E+01 (-0.9877489E+01) + number of electron 762.0000010 magnetization 0.0000000 + augmentation part -15.5217969 magnetization 0.0066483 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54454.38406019 + -Hartree energ DENC = -11371.90513581 + -exchange EXHF = 2068.71640776 + -V(xc)+E(xc) XCENC = 1531.55394048 + PAW double counting = 62214.44348455 -61610.61720241 + entropy T*S EENTRO = -0.03037755 + eigenvalues EBANDS = -4685.85258090 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.96256606 eV + + energy without entropy = -1013.93218851 energy(sigma->0) = -1013.94737729 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 12( 40) --------------------------------------- + + + POTLOK: cpu time 0.2793: real time 0.3033 + SETDIJ: cpu time 3.6937: real time 3.6951 + EDDAV: cpu time 27.0135: real time 27.0338 + DOS: cpu time 0.0016: real time 0.0016 + -------------------------------------------- + LOOP: cpu time 30.9880: real time 31.0337 + + eigenvalue-minimisations : 2656 + total energy-change (2. order) : 0.3113917E+01 (-0.8742386E+01) + number of electron 762.0000010 magnetization 0.0000000 + augmentation part -15.5217969 magnetization 0.0066483 + + Free energy of the ion-electron system (eV) + 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The forces and other quantities evaluated | +| might not be reliable so examine the results carefully. If you find | +| spurious results, we suggest increasing NELM, if you were close to | +| convergence or switching to a different ALGO or adjusting the | +| density mixing parameters otherwise. | +| | + ----------------------------------------------------------------------------- + + + optimized coefficients for linear combined projectors, energy window -32.96 12.08 + species Ce NT= 1 L= 0 0.990 -0.095 + species Ce NT= 1 L= 1 0.969 -0.000 + species Ce NT= 1 L= 2 0.726 -0.774 + species Ce NT= 1 L= 3 0.976 0.980 + species O NT= 2 L= 0 0.901 -0.969 + species O NT= 2 L= 1 0.851 -0.934 + + + + total charge + +# of ion s p d f tot +-------------------------------------------------- + 1 2.035 5.849 0.985 0.825 9.694 + 2 2.040 5.849 1.063 0.838 9.790 + 3 2.039 5.851 1.022 0.831 9.743 + 4 2.039 5.847 1.017 0.839 9.743 + 5 2.066 5.842 0.924 1.277 10.109 + 6 2.034 5.844 0.988 0.818 9.683 + 7 2.038 5.852 1.003 0.820 9.713 + 8 2.039 5.845 1.022 0.857 9.762 + 9 2.104 5.781 0.887 0.595 9.368 + 10 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5.64874 -2.42650 + ------------------------------------------------------------------------------------- + Total 79.77133 81.29486 82.83891 -3.42225 -2.74256 0.95399 + in kB 103.41729 105.39241 107.39416 -4.43668 -3.55552 1.23677 + external pressure = 105.40 kB Pullay stress = 0.00 kB + + + VOLUME and BASIS-vectors are now : + ----------------------------------------------------------------------------- + energy-cutoff : 550.00 + volume of cell : 1235.85 + direct lattice vectors reciprocal lattice vectors + 10.731360000 0.000000000 0.000000000 0.093184834 0.000000000 0.000000000 + 0.000000000 10.731360000 0.000000000 0.000000000 0.093184834 0.000000000 + 0.000000000 0.000000000 10.731360000 0.000000000 0.000000000 0.093184834 + + length of vectors + 10.731360000 10.731360000 10.731360000 0.093184834 0.093184834 0.093184834 + + + FORCES acting on ions + electron-ion (+dipol) ewald-force non-local-force convergence-correction + 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+-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9613: real time 3.9633 + + +-------------------------------------------------------------------------------------------------------- + + + Conjugate gradient step on ions: + trial-energy change: -6.664061 1 .order -7.733108 -14.891249 -0.574968 + (g-gl).g = 0.151E+02 g.g = 0.213E+02 gl.gl = 0.408E+02 + g(Force) = 0.213E+02 g(Stress)= 0.000E+00 ortho =-0.791E+00 + gamma = 0.36926 + trial = 0.71009 + opt step = 0.73861 (harmonic = 0.73861) maximal distance =0.21163374 + next E = -1011.929243 (d E = -7.74465) + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0272: real time 0.0820 + FEWALD: cpu time 0.0043: real time 0.0043 + + real space projection operators: + total allocation : 64550.00 KBytes + max/ min on nodes : 4777.75 3679.19 + + ORTHCH: cpu time 0.2138: real time 0.2143 + LOOP+: cpu time 1322.4827: real time 1323.8285 + + +--------------------------------------- Ionic step 13 ------------------------------------------- + + + + +--------------------------------------- Iteration 13( 1) --------------------------------------- + + + POTLOK: cpu time 0.2678: real time 0.2678 + SETDIJ: cpu time 3.6899: real time 3.6914 + EDDAV: cpu time 27.8746: real time 27.8933 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.9124: real time 31.9325 + + eigenvalue-minimisations : 2888 + total energy-change (2. order) : 0.1694587E+01 (-0.5428138E+01) + number of electron 762.0000005 magnetization 0.0000000 + augmentation part -15.7382065 magnetization -0.0281723 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54459.53283144 + -Hartree energ DENC = -11364.43932038 + -exchange EXHF = 2068.92679344 + -V(xc)+E(xc) XCENC = 1531.55935528 + PAW double counting = 62221.29782777 -61616.70896597 + entropy T*S EENTRO = -0.00492462 + eigenvalues EBANDS = -4687.47887101 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1012.26797893 eV + + energy without entropy = -1012.26305431 energy(sigma->0) = -1012.26551662 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 2) --------------------------------------- + + + POTLOK: cpu time 0.2795: real time 0.2968 + SETDIJ: cpu time 3.6975: real time 3.6988 + EDDAV: cpu time 26.9403: real time 26.9579 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0787: real time 0.0787 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.9985: real time 31.0346 + + eigenvalue-minimisations : 2696 + total energy-change (2. order) : 0.3460485E+01 (-0.1049404E+02) + number of electron 762.0000003 magnetization -0.0000001 + augmentation part -15.4212307 magnetization -0.0142745 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54459.53283144 + -Hartree energ DENC = -11365.46820162 + -exchange EXHF = 2073.19741033 + -V(xc)+E(xc) XCENC = 1531.89670489 + PAW double counting = 62230.99054631 -61626.92337371 + entropy T*S EENTRO = -0.01566692 + eigenvalues EBANDS = -4687.06503968 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1008.80749385 eV + + energy without entropy = -1008.79182693 energy(sigma->0) = -1008.79966039 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 3) --------------------------------------- + + + POTLOK: cpu time 0.2885: real time 0.2945 + SETDIJ: cpu time 3.7046: real time 3.7059 + EDDAV: cpu time 27.1896: real time 27.2080 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.2628: real time 31.2886 + + eigenvalue-minimisations : 2680 + total energy-change (2. order) :-0.4963100E+01 (-0.9960711E+01) + number of electron 762.0000002 magnetization 0.0000000 + augmentation part -15.4923762 magnetization -0.0051859 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54459.53283144 + -Hartree energ DENC = -11366.08532298 + -exchange EXHF = 2069.64314199 + -V(xc)+E(xc) XCENC = 1531.59276119 + PAW double counting = 62220.81241172 -61616.83051075 + entropy T*S EENTRO = -0.00742086 + eigenvalues EBANDS = -4687.47578101 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.77059415 eV + + energy without entropy = -1013.76317330 energy(sigma->0) = -1013.76688373 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 4) --------------------------------------- + + + POTLOK: cpu time 0.2801: real time 0.2948 + SETDIJ: cpu time 3.6954: real time 3.6971 + EDDAV: cpu time 26.6611: real time 26.6793 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0795: real time 0.0804 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.7184: real time 30.7539 + + eigenvalue-minimisations : 2496 + total energy-change (2. order) : 0.3928679E+01 (-0.7466781E+01) + number of electron 762.0000001 magnetization 0.0000000 + augmentation part -15.5736482 magnetization -0.0080518 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54459.53283144 + -Hartree energ DENC = -11360.87067733 + -exchange EXHF = 2070.13123020 + -V(xc)+E(xc) XCENC = 1531.49766926 + PAW double counting = 62223.80083816 -61620.27428109 + entropy T*S EENTRO = -0.06945559 + eigenvalues EBANDS = -4688.63736579 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1009.84191562 eV + + energy without entropy = -1009.77246003 energy(sigma->0) = -1009.80718782 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 5) --------------------------------------- + + + POTLOK: cpu time 0.2812: real time 0.2966 + SETDIJ: cpu time 3.6950: real time 3.6968 + EDDAV: cpu time 27.9806: real time 28.0004 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.0369: real time 32.0739 + + eigenvalue-minimisations : 2864 + total energy-change (2. order) :-0.2693652E+01 (-0.4372626E+01) + number of electron 762.0000000 magnetization -0.0000000 + augmentation part -15.8659917 magnetization 0.0072515 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54459.53283144 + -Hartree energ DENC = -11363.62667408 + -exchange EXHF = 2068.74566564 + -V(xc)+E(xc) XCENC = 1531.47845078 + PAW double counting = 62226.49583844 -61621.91508999 + entropy T*S EENTRO = -0.00411850 + eigenvalues EBANDS = -4688.28976608 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1012.53556723 eV + + energy without entropy = -1012.53144873 energy(sigma->0) = -1012.53350798 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 6) --------------------------------------- + + + POTLOK: cpu time 0.2945: real time 0.2946 + SETDIJ: cpu time 3.7011: real time 3.7029 + EDDAV: cpu time 26.8677: real time 26.8861 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0768: real time 0.0777 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.9428: real time 30.9639 + + eigenvalue-minimisations : 2648 + total energy-change (2. order) : 0.4161749E+01 (-0.9942191E+01) + number of electron 762.0000000 magnetization -0.0000000 + augmentation part -15.4381153 magnetization -0.0148185 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54459.53283144 + -Hartree energ DENC = -11365.49106257 + -exchange EXHF = 2073.74632882 + -V(xc)+E(xc) XCENC = 1531.92327738 + PAW double counting = 62230.52915187 -61626.20578807 + entropy T*S EENTRO = -0.05187364 + eigenvalues EBANDS = -4687.40397865 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1008.37381829 eV + + energy without entropy = -1008.32194465 energy(sigma->0) = -1008.34788147 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 7) --------------------------------------- + + + POTLOK: cpu time 0.2920: real time 0.2957 + SETDIJ: cpu time 3.6936: real time 3.6954 + EDDAV: cpu time 27.4623: real time 27.4801 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0781: real time 0.0781 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.5284: real time 31.5517 + + eigenvalue-minimisations : 2792 + total energy-change (2. order) :-0.6707241E+01 (-0.1228879E+02) + number of electron 761.9999999 magnetization 0.0000000 + augmentation part -15.4494207 magnetization 0.0525810 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54459.53283144 + -Hartree energ DENC = -11366.28194339 + -exchange EXHF = 2068.79366809 + -V(xc)+E(xc) XCENC = 1531.58787798 + PAW double counting = 62217.53334359 -61613.41372445 + entropy T*S EENTRO = -0.03930870 + eigenvalues EBANDS = -4687.84109930 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1015.08105962 eV + + energy without entropy = -1015.04175092 energy(sigma->0) = -1015.06140527 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 8) --------------------------------------- + + + POTLOK: cpu time 0.2800: real time 0.2952 + SETDIJ: cpu time 3.6951: real time 3.6969 + EDDAV: cpu time 26.9007: real time 26.9207 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0804: real time 0.0805 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.9588: real time 30.9959 + + eigenvalue-minimisations : 2480 + total energy-change (2. order) : 0.4651308E+01 (-0.9917111E+01) + number of electron 761.9999999 magnetization -0.0000000 + augmentation part -15.5142730 magnetization -0.0026868 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54459.53283144 + -Hartree energ DENC = -11361.47146984 + -exchange EXHF = 2069.51525958 + -V(xc)+E(xc) XCENC = 1531.48868695 + PAW double counting = 62221.46549715 -61617.98497909 + entropy T*S EENTRO = -0.06774847 + eigenvalues EBANDS = -4687.95512411 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1010.42975128 eV + + energy without entropy = -1010.36200281 energy(sigma->0) = -1010.39587704 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 9) --------------------------------------- + + + POTLOK: cpu time 0.2799: real time 0.2953 + SETDIJ: cpu time 3.6998: real time 3.7017 + EDDAV: cpu time 28.1176: real time 28.1408 + DOS: cpu time 0.0095: real time 0.0102 + CHARGE: cpu time 0.0858: real time 0.0867 + MIXING: cpu time 0.0022: real time 0.0022 + -------------------------------------------- + LOOP: cpu time 32.1950: real time 32.2371 + + eigenvalue-minimisations : 2896 + total energy-change (2. order) :-0.2852446E+01 (-0.6490868E+01) + number of electron 761.9999999 magnetization 0.0000000 + augmentation part -15.7471857 magnetization 0.0019118 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54459.53283144 + -Hartree energ DENC = -11363.40783908 + -exchange EXHF = 2068.36735081 + -V(xc)+E(xc) XCENC = 1531.39623352 + PAW double counting = 62228.29155195 -61623.87332762 + entropy T*S EENTRO = -0.02931843 + eigenvalues EBANDS = -4688.60697487 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.28219717 eV + + energy without entropy = -1013.25287874 energy(sigma->0) = -1013.26753796 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 10) --------------------------------------- + + + POTLOK: cpu time 0.2893: real time 0.3061 + SETDIJ: cpu time 3.6938: real time 3.6953 + EDDAV: cpu time 26.8485: real time 26.8680 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0783: real time 0.0783 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.9121: real time 30.9499 + + eigenvalue-minimisations : 2632 + total energy-change (2. order) : 0.4014950E+01 (-0.1281108E+02) + number of electron 762.0000000 magnetization -0.0000000 + augmentation part -15.4489771 magnetization 0.0000823 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54459.53283144 + -Hartree energ DENC = -11366.38874875 + -exchange EXHF = 2072.72893855 + -V(xc)+E(xc) XCENC = 1531.87882625 + PAW double counting = 62236.79870534 -61632.81310511 + entropy T*S EENTRO = -0.00266287 + eigenvalues EBANDS = -4686.04932723 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1009.26724727 eV + + energy without entropy = -1009.26458440 energy(sigma->0) = -1009.26591583 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 11) --------------------------------------- + + + POTLOK: cpu time 0.2930: real time 0.2937 + SETDIJ: cpu time 3.6970: real time 3.6985 + EDDAV: cpu time 27.2142: real time 27.2335 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0782: real time 0.0783 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.2850: real time 31.3065 + + eigenvalue-minimisations : 2720 + total energy-change (2. order) :-0.5015202E+01 (-0.9790286E+01) + number of electron 762.0000000 magnetization 0.0000000 + augmentation part -15.5057951 magnetization 0.0576305 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54459.53283144 + -Hartree energ DENC = -11367.29629799 + -exchange EXHF = 2069.73674973 + -V(xc)+E(xc) XCENC = 1531.61429545 + PAW double counting = 62222.70771358 -61618.71431113 + entropy T*S EENTRO = -0.04085503 + eigenvalues EBANDS = -4686.86987026 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.28244909 eV + + energy without entropy = -1014.24159406 energy(sigma->0) = -1014.26202157 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 12) --------------------------------------- + + + POTLOK: cpu time 0.2788: real time 0.2951 + SETDIJ: cpu time 3.6933: real time 3.6951 + EDDAV: cpu time 26.7668: real time 26.7835 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0791: real time 0.0791 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.8204: real time 30.8552 + + eigenvalue-minimisations : 2520 + total energy-change (2. order) : 0.4084669E+01 (-0.1082079E+02) + number of electron 761.9999999 magnetization -0.0000000 + augmentation part -15.5210490 magnetization 0.0237390 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54459.53283144 + -Hartree energ DENC = -11362.94990680 + -exchange EXHF = 2069.93049735 + -V(xc)+E(xc) XCENC = 1531.59484412 + PAW double counting = 62228.29580659 -61624.88614173 + entropy T*S EENTRO = -0.06221313 + eigenvalues EBANDS = -4686.70079288 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1010.19777993 eV + + energy without entropy = -1010.13556680 energy(sigma->0) = -1010.16667337 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 13) --------------------------------------- + + + POTLOK: cpu time 0.2959: real time 0.2966 + SETDIJ: cpu time 3.6932: real time 3.6945 + EDDAV: cpu time 27.9282: real time 27.9475 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.9972: real time 32.0185 + + eigenvalue-minimisations : 2920 + total energy-change (2. order) :-0.3326995E+01 (-0.6203728E+01) + number of electron 761.9999999 magnetization -0.0000001 + augmentation part -15.7569461 magnetization 0.0174969 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54459.53283144 + -Hartree energ DENC = -11363.53484436 + -exchange EXHF = 2068.13845928 + -V(xc)+E(xc) XCENC = 1531.42709594 + PAW double counting = 62230.17676655 -61625.72550563 + entropy T*S EENTRO = -0.01086297 + eigenvalues EBANDS = -4688.57601059 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.52477521 eV + + energy without entropy = -1013.51391224 energy(sigma->0) = -1013.51934372 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 14) --------------------------------------- + + + POTLOK: cpu time 0.2889: real time 0.2955 + SETDIJ: cpu time 3.6941: real time 3.6953 + EDDAV: cpu time 26.8683: real time 26.8880 + DOS: cpu time 0.0019: real time 0.0021 + CHARGE: cpu time 0.0899: real time 0.0899 + MIXING: cpu time 0.0013: real time 0.0013 + -------------------------------------------- + LOOP: cpu time 30.9445: real time 30.9721 + + eigenvalue-minimisations : 2624 + total energy-change (2. order) : 0.5191229E+01 (-0.1207830E+02) + number of electron 761.9999999 magnetization 0.0000000 + augmentation part -15.4728743 magnetization 0.0148068 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54459.53283144 + -Hartree energ DENC = -11366.03123601 + -exchange EXHF = 2073.54819824 + -V(xc)+E(xc) XCENC = 1531.87108414 + PAW double counting = 62237.11537103 -61633.26801370 + entropy T*S EENTRO = -0.05282779 + eigenvalues EBANDS = -4686.09624848 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1008.33354600 eV + + energy without entropy = -1008.28071821 energy(sigma->0) = -1008.30713211 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 15) --------------------------------------- + + + POTLOK: cpu time 0.2927: real time 0.3061 + SETDIJ: cpu time 3.6959: real time 3.6973 + EDDAV: cpu time 27.3303: real time 27.3497 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0784: real time 0.0784 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.4001: real time 31.4342 + + eigenvalue-minimisations : 2872 + total energy-change (2. order) :-0.6959091E+01 (-0.1088626E+02) + number of electron 761.9999999 magnetization -0.0000000 + augmentation part -15.4551309 magnetization -0.0201725 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54459.53283144 + -Hartree energ DENC = -11366.86183640 + -exchange EXHF = 2068.58946906 + -V(xc)+E(xc) XCENC = 1531.58595351 + PAW double counting = 62221.58076764 -61617.43377751 + entropy T*S EENTRO = -0.05426629 + eigenvalues EBANDS = -4687.27907382 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1015.29263725 eV + + energy without entropy = -1015.23837097 energy(sigma->0) = -1015.26550411 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 16) --------------------------------------- + + + POTLOK: cpu time 0.2789: real time 0.2952 + SETDIJ: cpu time 3.7006: real time 3.7024 + EDDAV: cpu time 26.9383: real time 26.9569 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0807: real time 0.0807 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.0009: real time 31.0375 + + eigenvalue-minimisations : 2560 + total energy-change (2. order) : 0.5079353E+01 (-0.1158597E+02) + number of electron 761.9999999 magnetization 0.0000000 + augmentation part -15.4870246 magnetization 0.0115482 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54459.53283144 + -Hartree energ DENC = -11363.59745556 + -exchange EXHF = 2069.42583560 + -V(xc)+E(xc) XCENC = 1531.57404005 + PAW double counting = 62229.95617344 -61626.61620971 + entropy T*S EENTRO = -0.05322985 + eigenvalues EBANDS = -4685.48256516 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1010.21328463 eV + + energy without entropy = -1010.16005479 energy(sigma->0) = -1010.18666971 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 17) --------------------------------------- + + + POTLOK: cpu time 0.2809: real time 0.2957 + SETDIJ: cpu time 3.6966: real time 3.6985 + EDDAV: cpu time 28.0142: real time 28.0317 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0786: real time 0.0786 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.0730: real time 32.1071 + + eigenvalue-minimisations : 2888 + total energy-change (2. order) :-0.3595691E+01 (-0.7600181E+01) + number of electron 761.9999999 magnetization -0.0000000 + augmentation part -15.6251777 magnetization 0.0046821 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54459.53283144 + -Hartree energ DENC = -11365.49600737 + -exchange EXHF = 2068.54114198 + -V(xc)+E(xc) XCENC = 1531.43204603 + PAW double counting = 62230.66655828 -61626.43535967 + entropy T*S EENTRO = -0.04187958 + eigenvalues EBANDS = -4687.05560207 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.80897584 eV + + energy without entropy = -1013.76709626 energy(sigma->0) = -1013.78803605 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 18) --------------------------------------- + + + POTLOK: cpu time 0.2955: real time 0.2956 + SETDIJ: cpu time 3.6981: real time 3.6999 + EDDAV: cpu time 26.7447: real time 26.7643 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0781: real time 0.0781 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.8190: real time 30.8404 + + eigenvalue-minimisations : 2568 + total energy-change (2. order) : 0.4453870E+01 (-0.1253587E+02) + number of electron 761.9999999 magnetization -0.0000000 + augmentation part -15.5169902 magnetization -0.0089045 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54459.53283144 + -Hartree energ DENC = -11367.12490564 + -exchange EXHF = 2071.52322716 + -V(xc)+E(xc) XCENC = 1531.77437235 + PAW double counting = 62239.83074021 -61636.06947719 + entropy T*S EENTRO = -0.02169487 + eigenvalues EBANDS = -4683.84749447 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1009.35510589 eV + + energy without entropy = -1009.33341102 energy(sigma->0) = -1009.34425846 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 19) --------------------------------------- + + + POTLOK: cpu time 0.2827: real time 0.2963 + SETDIJ: cpu time 3.6957: real time 3.6975 + EDDAV: cpu time 27.6175: real time 27.6368 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.6759: real time 31.7107 + + eigenvalue-minimisations : 2856 + total energy-change (2. order) :-0.4334757E+01 (-0.6474600E+01) + number of electron 761.9999999 magnetization -0.0000000 + augmentation part -15.5661190 magnetization 0.0206134 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54459.53283144 + -Hartree energ DENC = -11365.93893646 + -exchange EXHF = 2068.62681321 + -V(xc)+E(xc) XCENC = 1531.56387550 + PAW double counting = 62220.84524992 -61616.47727991 + entropy T*S EENTRO = -0.01384464 + eigenvalues EBANDS = -4686.87586755 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.68986338 eV + + energy without entropy = -1013.67601874 energy(sigma->0) = -1013.68294106 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 20) --------------------------------------- + + + POTLOK: cpu time 0.2789: real time 0.2959 + SETDIJ: cpu time 3.6976: real time 3.6994 + EDDAV: cpu time 26.9825: real time 27.0017 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0796: real time 0.0796 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.0411: real time 31.0792 + + eigenvalue-minimisations : 2544 + total energy-change (2. order) : 0.4914664E+01 (-0.9884644E+01) + number of electron 761.9999999 magnetization 0.0000000 + augmentation part -15.5244323 magnetization 0.0077779 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54459.53283144 + -Hartree energ DENC = -11364.18727198 + -exchange EXHF = 2071.57126791 + -V(xc)+E(xc) XCENC = 1531.67931190 + PAW double counting = 62233.47723172 -61629.88288956 + entropy T*S EENTRO = -0.04377104 + eigenvalues EBANDS = -4685.96920469 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1008.77519919 eV + + energy without entropy = -1008.73142814 energy(sigma->0) = -1008.75331366 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 21) --------------------------------------- + + + POTLOK: cpu time 0.2795: real time 0.2954 + SETDIJ: cpu time 3.7177: real time 3.7196 + EDDAV: cpu time 27.6481: real time 27.6660 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0788: real time 0.0788 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.7268: real time 31.7625 + + eigenvalue-minimisations : 2840 + total energy-change (2. order) :-0.5326359E+01 (-0.7847411E+01) + number of electron 761.9999999 magnetization 0.0000000 + augmentation part -15.5479604 magnetization 0.0146057 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54459.53283144 + -Hartree energ DENC = -11365.74620291 + -exchange EXHF = 2068.72628494 + -V(xc)+E(xc) XCENC = 1531.49748250 + PAW double counting = 62235.61480013 -61631.19006344 + entropy T*S EENTRO = -0.01962348 + eigenvalues EBANDS = -4687.56436238 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.10155808 eV + + energy without entropy = -1014.08193460 energy(sigma->0) = -1014.09174634 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 22) --------------------------------------- + + + POTLOK: cpu time 0.2790: real time 0.2960 + SETDIJ: cpu time 3.7008: real time 3.7020 + EDDAV: cpu time 26.9579: real time 26.9762 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0793: real time 0.0793 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.0194: real time 31.0559 + + eigenvalue-minimisations : 2536 + total energy-change (2. order) : 0.6173218E+01 (-0.9734799E+01) + number of electron 761.9999999 magnetization -0.0000001 + augmentation part -15.4614379 magnetization -0.0079978 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54459.53283144 + -Hartree energ DENC = -11364.85425729 + -exchange EXHF = 2071.34343738 + -V(xc)+E(xc) XCENC = 1531.71151444 + PAW double counting = 62234.23327106 -61630.23238587 + entropy T*S EENTRO = -0.04106969 + eigenvalues EBANDS = -4684.66897680 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1007.92834020 eV + + energy without entropy = -1007.88727051 energy(sigma->0) = -1007.90780536 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 23) --------------------------------------- + + + POTLOK: cpu time 0.2940: real time 0.2947 + SETDIJ: cpu time 3.6991: real time 3.7003 + EDDAV: cpu time 27.4945: real time 27.5141 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0779: real time 0.0780 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.5681: real time 31.5896 + + eigenvalue-minimisations : 2752 + total energy-change (2. order) :-0.6233106E+01 (-0.9086905E+01) + number of electron 761.9999999 magnetization 0.0000000 + augmentation part -15.5216842 magnetization -0.0136698 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54459.53283144 + -Hartree energ DENC = -11365.76944772 + -exchange EXHF = 2068.75168717 + -V(xc)+E(xc) XCENC = 1531.50713474 + PAW double counting = 62217.14234583 -61612.93567117 + entropy T*S EENTRO = -0.03968372 + eigenvalues EBANDS = -4687.39793774 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.16144604 eV + + energy without entropy = -1014.12176232 energy(sigma->0) = -1014.14160418 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 24) --------------------------------------- + + + POTLOK: cpu time 0.2796: real time 0.2957 + SETDIJ: cpu time 3.6909: real time 3.6929 + EDDAV: cpu time 26.7775: real time 26.7954 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0800: real time 0.0800 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.8305: real time 30.8664 + + eigenvalue-minimisations : 2576 + total energy-change (2. order) : 0.4561138E+01 (-0.1089903E+02) + number of electron 761.9999999 magnetization -0.0000000 + augmentation part -15.5211003 magnetization -0.0055795 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54459.53283144 + -Hartree energ DENC = -11365.35496449 + -exchange EXHF = 2070.98755092 + -V(xc)+E(xc) XCENC = 1531.73149142 + PAW double counting = 62236.66642557 -61633.03283128 + entropy T*S EENTRO = -0.05679721 + eigenvalues EBANDS = -4685.12130941 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1009.60030792 eV + + energy without entropy = -1009.54351071 energy(sigma->0) = -1009.57190932 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 25) --------------------------------------- + + + POTLOK: cpu time 0.2956: real time 0.2957 + SETDIJ: cpu time 3.7171: real time 3.7191 + EDDAV: cpu time 27.8112: real time 27.8297 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0781: real time 0.0781 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.9044: real time 31.9249 + + eigenvalue-minimisations : 3040 + total energy-change (2. order) :-0.4712361E+01 (-0.9079243E+01) + number of electron 761.9999999 magnetization -0.0000000 + augmentation part -15.4867183 magnetization -0.0034438 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54459.53283144 + -Hartree energ DENC = -11363.59653701 + -exchange EXHF = 2068.74014459 + -V(xc)+E(xc) XCENC = 1531.54589884 + PAW double counting = 62234.48136318 -61630.21935973 + entropy T*S EENTRO = -0.00870993 + eigenvalues EBANDS = -4689.83559525 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.31266876 eV + + energy without entropy = -1014.30395883 energy(sigma->0) = -1014.30831379 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 26) --------------------------------------- + + + POTLOK: cpu time 0.2796: real time 0.2953 + SETDIJ: cpu time 3.6942: real time 3.6961 + EDDAV: cpu time 26.8433: real time 26.8628 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0786: real time 0.0786 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.8982: real time 30.9351 + + eigenvalue-minimisations : 2536 + total energy-change (2. order) : 0.5999180E+01 (-0.1107004E+02) + number of electron 761.9999999 magnetization -0.0000000 + augmentation part -15.4412763 magnetization 0.0018980 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54459.53283144 + -Hartree energ DENC = -11364.94379867 + -exchange EXHF = 2072.00557358 + -V(xc)+E(xc) XCENC = 1531.71417198 + PAW double counting = 62238.47779161 -61634.98512010 + entropy T*S EENTRO = -0.04192909 + eigenvalues EBANDS = -4685.12030511 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1008.31348923 eV + + energy without entropy = -1008.27156014 energy(sigma->0) = -1008.29252469 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 27) --------------------------------------- + + + POTLOK: cpu time 0.2788: real time 0.2986 + SETDIJ: cpu time 3.7033: real time 3.7051 + EDDAV: cpu time 27.6852: real time 27.7042 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0779: real time 0.0779 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.7477: real time 31.7883 + + eigenvalue-minimisations : 2752 + total energy-change (2. order) :-0.6013946E+01 (-0.8117356E+01) + number of electron 761.9999999 magnetization -0.0000000 + augmentation part -15.5380475 magnetization 0.0001461 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54459.53283144 + -Hartree energ DENC = -11365.84066467 + -exchange EXHF = 2068.45366240 + -V(xc)+E(xc) XCENC = 1531.50812961 + PAW double counting = 62222.05461105 -61617.97686446 + entropy T*S EENTRO = -0.01078789 + eigenvalues EBANDS = -4687.09564793 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.32743534 eV + + energy without entropy = -1014.31664745 energy(sigma->0) = -1014.32204139 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 28) --------------------------------------- + + + POTLOK: cpu time 0.2797: real time 0.2953 + SETDIJ: cpu time 3.7222: real time 3.7242 + EDDAV: cpu time 26.9999: real time 27.0205 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0945: real time 0.0945 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.0990: real time 31.1372 + + eigenvalue-minimisations : 2688 + total energy-change (2. order) : 0.5389945E+01 (-0.1134554E+02) + number of electron 761.9999999 magnetization 0.0000000 + augmentation part -15.4759792 magnetization -0.0095590 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54459.53283144 + -Hartree energ DENC = -11365.97118299 + -exchange EXHF = 2072.33243626 + -V(xc)+E(xc) XCENC = 1531.76804293 + PAW double counting = 62237.64324992 -61634.41296731 + entropy T*S EENTRO = -0.04560852 + eigenvalues EBANDS = -4684.83158689 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1008.93749003 eV + + energy without entropy = -1008.89188151 energy(sigma->0) = -1008.91468577 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 29) --------------------------------------- + + + POTLOK: cpu time 0.2952: real time 0.2954 + SETDIJ: cpu time 3.6952: real time 3.6970 + EDDAV: cpu time 28.0519: real time 28.0702 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0782: real time 0.0782 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.1230: real time 32.1433 + + eigenvalue-minimisations : 3032 + total energy-change (2. order) :-0.5487094E+01 (-0.7938665E+01) + number of electron 761.9999999 magnetization 0.0000001 + augmentation part -15.4986317 magnetization 0.0032671 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54459.53283144 + -Hartree energ DENC = -11365.28704243 + -exchange EXHF = 2068.67008457 + -V(xc)+E(xc) XCENC = 1531.60147807 + PAW double counting = 62235.31715262 -61631.20062997 + entropy T*S EENTRO = -0.02507600 + eigenvalues EBANDS = -4688.08067758 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.42458417 eV + + energy without entropy = -1014.39950817 energy(sigma->0) = -1014.41204617 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 30) --------------------------------------- + + + POTLOK: cpu time 0.2942: real time 0.2943 + SETDIJ: cpu time 3.7396: real time 3.7414 + EDDAV: cpu time 27.0378: real time 27.0563 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0799: real time 0.0799 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.1540: real time 31.1745 + + eigenvalue-minimisations : 2592 + total energy-change (2. order) : 0.6454007E+01 (-0.1178929E+02) + number of electron 761.9999999 magnetization -0.0000000 + augmentation part -15.4298038 magnetization -0.0056565 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54459.53283144 + -Hartree energ DENC = -11366.00273957 + -exchange EXHF = 2071.44325723 + -V(xc)+E(xc) XCENC = 1531.73392707 + PAW double counting = 62239.00827027 -61635.53408193 + entropy T*S EENTRO = -0.05788843 + eigenvalues EBANDS = -4683.14144843 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1007.97057723 eV + + energy without entropy = -1007.91268879 energy(sigma->0) = -1007.94163301 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 31) --------------------------------------- + + + POTLOK: cpu time 0.2802: real time 0.3014 + SETDIJ: cpu time 3.7079: real time 3.7098 + EDDAV: cpu time 27.8432: real time 27.8613 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0768: real time 0.0768 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.9105: real time 31.9518 + + eigenvalue-minimisations : 2840 + total energy-change (2. order) :-0.6736874E+01 (-0.7819849E+01) + number of electron 761.9999999 magnetization 0.0000000 + augmentation part -15.5048210 magnetization -0.0014117 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54459.53283144 + -Hartree energ DENC = -11366.18142072 + -exchange EXHF = 2067.97912870 + -V(xc)+E(xc) XCENC = 1531.45731759 + PAW double counting = 62220.87628747 -61616.75793244 + entropy T*S EENTRO = -0.00650907 + eigenvalues EBANDS = -4686.65444941 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.70745132 eV + + energy without entropy = -1014.70094225 energy(sigma->0) = -1014.70419679 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 32) --------------------------------------- + + + POTLOK: cpu time 0.2959: real time 0.2961 + SETDIJ: cpu time 3.6936: real time 3.6954 + EDDAV: cpu time 26.8325: real time 26.8513 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0794: real time 0.0794 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.9040: real time 30.9247 + + eigenvalue-minimisations : 2592 + total energy-change (2. order) : 0.6194513E+01 (-0.1113688E+02) + number of electron 761.9999999 magnetization -0.0000000 + augmentation part -15.4971679 magnetization -0.0084719 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54459.53283144 + -Hartree energ DENC = -11367.13193640 + -exchange EXHF = 2072.51403317 + -V(xc)+E(xc) XCENC = 1531.78934857 + PAW double counting = 62237.73836905 -61634.44137492 + entropy T*S EENTRO = -0.05130733 + eigenvalues EBANDS = -4683.51019679 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1008.51293808 eV + + energy without entropy = -1008.46163075 energy(sigma->0) = -1008.48728442 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 33) --------------------------------------- + + + POTLOK: cpu time 0.2807: real time 0.2951 + SETDIJ: cpu time 3.6916: real time 3.6935 + EDDAV: cpu time 27.8391: real time 27.8566 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0904: real time 0.0904 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.9045: real time 31.9382 + + eigenvalue-minimisations : 3064 + total energy-change (2. order) :-0.6533154E+01 (-0.1036701E+02) + number of electron 761.9999999 magnetization 0.0000000 + augmentation part -15.4237416 magnetization 0.0134159 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54459.53283144 + -Hartree energ DENC = -11366.09812969 + -exchange EXHF = 2068.88270198 + -V(xc)+E(xc) XCENC = 1531.63424076 + PAW double counting = 62239.84045250 -61635.73863453 + entropy T*S EENTRO = -0.04791525 + eigenvalues EBANDS = -4688.09893473 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1015.04609239 eV + + energy without entropy = -1014.99817714 energy(sigma->0) = -1015.02213476 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 34) --------------------------------------- + + + POTLOK: cpu time 0.2798: real time 0.2949 + SETDIJ: cpu time 3.7069: real time 3.7085 + EDDAV: cpu time 27.0628: real time 27.0807 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0799: real time 0.0799 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.1319: real time 31.1665 + + eigenvalue-minimisations : 2496 + total energy-change (2. order) : 0.6221777E+01 (-0.1297293E+02) + number of electron 762.0000000 magnetization -0.0000000 + augmentation part -15.4094939 magnetization -0.0025013 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54459.53283144 + -Hartree energ DENC = -11365.74582418 + -exchange EXHF = 2070.28932198 + -V(xc)+E(xc) XCENC = 1531.68195962 + PAW double counting = 62238.93780016 -61635.66608448 + entropy T*S EENTRO = -0.04434141 + eigenvalues EBANDS = -4682.85727408 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1008.82431582 eV + + energy without entropy = -1008.77997442 energy(sigma->0) = -1008.80214512 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 35) --------------------------------------- + + + POTLOK: cpu time 0.2956: real time 0.2957 + SETDIJ: cpu time 3.7427: real time 3.7445 + EDDAV: cpu time 27.6911: real time 27.7105 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0787: real time 0.0787 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.8104: real time 31.8318 + + eigenvalue-minimisations : 2768 + total energy-change (2. order) :-0.6072464E+01 (-0.9426752E+01) + number of electron 761.9999999 magnetization 0.0000001 + augmentation part -15.4730718 magnetization -0.0099753 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54459.53283144 + -Hartree energ DENC = -11366.29560491 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see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 13( 37) --------------------------------------- + + + POTLOK: cpu time 0.2941: real time 0.2943 + SETDIJ: cpu time 3.6923: real time 3.6939 + EDDAV: cpu time 27.7723: real time 27.7893 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.8388: real time 31.8576 + + eigenvalue-minimisations : 3032 + total energy-change (2. order) :-0.5692999E+01 (-0.1017782E+02) + number of electron 761.9999999 magnetization 0.0000000 + augmentation part -15.3750212 magnetization -0.0022965 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54459.53283144 + 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R N N II N N GGGG !!! | +| | +| The electronic self-consistency was not achieved in the given | +| number of steps (NELM). The forces and other quantities evaluated | +| might not be reliable so examine the results carefully. 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+-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9696: real time 3.9717 + + +-------------------------------------------------------------------------------------------------------- + + + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0319: real time 0.1035 + FEWALD: cpu time 0.0066: real time 0.0068 + + real space projection operators: + total allocation : 64563.12 KBytes + max/ min on nodes : 4804.50 3670.69 + + ORTHCH: cpu time 0.2126: real time 0.2126 + LOOP+: cpu time 1323.0064: real time 1324.3691 + + +--------------------------------------- Ionic step 14 ------------------------------------------- + + + + +--------------------------------------- Iteration 14( 1) --------------------------------------- + + + POTLOK: cpu time 0.2709: real time 0.2711 + SETDIJ: cpu time 3.6885: real time 3.6906 + EDDAV: cpu time 26.8903: real time 26.9096 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0779: real time 0.0779 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.9303: real time 30.9519 + + eigenvalue-minimisations : 2384 + total energy-change (2. order) : 0.3286877E+02 (-0.1644258E+03) + number of electron 761.9999981 magnetization -0.0000000 + augmentation part -14.9206702 magnetization -0.0299224 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54609.35128892 + -Hartree energ DENC = -11206.87159163 + -exchange EXHF = 2064.95741468 + -V(xc)+E(xc) XCENC = 1531.30154911 + PAW double counting = 62240.87433583 -61637.04547357 + entropy T*S EENTRO = -0.04399820 + eigenvalues EBANDS = -4659.75453560 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -981.82063030 eV + + energy without entropy = -981.77663210 energy(sigma->0) = -981.79863120 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 2) --------------------------------------- + + + POTLOK: cpu time 0.2965: real time 0.2967 + SETDIJ: cpu time 3.6915: real time 3.6933 + EDDAV: cpu time 27.1864: real time 27.2046 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0796: real time 0.0796 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.2566: real time 31.2769 + + eigenvalue-minimisations : 2936 + total energy-change (2. order) :-0.2782084E+02 (-0.3048904E+02) + number of electron 761.9999970 magnetization 0.0000000 + augmentation part -15.4510817 magnetization -0.0331283 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54609.35128892 + -Hartree energ DENC = -11168.04799674 + -exchange EXHF = 2060.65832966 + -V(xc)+E(xc) XCENC = 1529.01743318 + PAW double counting = 62502.22425422 -61901.10659983 + entropy T*S EENTRO = -0.06181821 + eigenvalues EBANDS = -4717.08673695 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1009.64146558 eV + + energy without entropy = -1009.57964737 energy(sigma->0) = -1009.61055648 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 3) --------------------------------------- + + + POTLOK: cpu time 0.2859: real time 0.3008 + SETDIJ: cpu time 3.7029: real time 3.7046 + EDDAV: cpu time 28.1786: real time 28.1986 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0794: real time 0.0794 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.2492: real time 32.2858 + + eigenvalue-minimisations : 3128 + total energy-change (2. order) :-0.3267650E+01 (-0.6284084E+01) + number of electron 761.9999963 magnetization 0.0000000 + augmentation part -15.6236975 magnetization -0.0001351 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54609.35128892 + -Hartree energ DENC = -11194.14284434 + -exchange EXHF = 2072.45929742 + -V(xc)+E(xc) XCENC = 1530.79335032 + PAW double counting = 62531.61012626 -61928.49181139 + entropy T*S EENTRO = -0.05324985 + eigenvalues EBANDS = -4709.84565328 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1012.90911578 eV + + energy without entropy = -1012.85586594 energy(sigma->0) = -1012.88249086 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 4) --------------------------------------- + + + POTLOK: cpu time 0.2813: real time 0.2967 + SETDIJ: cpu time 3.7194: real time 3.7207 + EDDAV: cpu time 28.1185: real time 28.1389 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0793: real time 0.0793 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.2010: real time 32.2382 + + eigenvalue-minimisations : 3184 + total energy-change (2. order) : 0.2916506E+01 (-0.2018868E+01) + number of electron 761.9999959 magnetization 0.0000000 + augmentation part -15.9570909 magnetization 0.0629660 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54609.35128892 + -Hartree energ DENC = -11206.43569475 + -exchange EXHF = 2072.02286967 + -V(xc)+E(xc) XCENC = 1531.81711204 + PAW double counting = 62501.52801790 -61896.96252418 + entropy T*S EENTRO = -0.02941822 + eigenvalues EBANDS = -4696.69464173 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1009.99261019 eV + + energy without entropy = -1009.96319197 energy(sigma->0) = -1009.97790108 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 5) --------------------------------------- + + + POTLOK: cpu time 0.2808: real time 0.2954 + SETDIJ: cpu time 3.7031: real time 3.7050 + EDDAV: cpu time 28.1822: real time 28.2035 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0788: real time 0.0788 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.2474: real time 32.2852 + + eigenvalue-minimisations : 3312 + total energy-change (2. order) :-0.4815643E+00 (-0.1469572E+01) + number of electron 761.9999957 magnetization -0.0000000 + augmentation part -15.7310474 magnetization 0.0700481 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54609.35128892 + -Hartree energ DENC = -11202.19702423 + -exchange EXHF = 2070.66102543 + -V(xc)+E(xc) XCENC = 1531.91519252 + PAW double counting = 62469.36444137 -61863.78038600 + entropy T*S EENTRO = -0.02466328 + eigenvalues EBANDS = -4701.17442942 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1010.47417453 eV + + energy without entropy = -1010.44951125 energy(sigma->0) = -1010.46184289 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 6) --------------------------------------- + + + POTLOK: cpu time 0.2952: real time 0.2954 + SETDIJ: cpu time 3.7042: real time 3.7062 + EDDAV: cpu time 27.3413: real time 27.3620 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.4208: real time 31.4436 + + eigenvalue-minimisations : 2840 + total energy-change (2. order) :-0.4499742E+00 (-0.7839959E+01) + number of electron 761.9999956 magnetization 0.0000001 + augmentation part -15.4719188 magnetization -0.0104083 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54609.35128892 + -Hartree energ DENC = -11191.44407862 + -exchange EXHF = 2069.46986852 + -V(xc)+E(xc) XCENC = 1531.40602922 + PAW double counting = 62456.29310880 -61851.45617803 + entropy T*S EENTRO = -0.00905610 + eigenvalues EBANDS = -4709.94551160 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1010.92414874 eV + + energy without entropy = -1010.91509263 energy(sigma->0) = -1010.91962069 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 7) --------------------------------------- + + + POTLOK: cpu time 0.2811: real time 0.2962 + SETDIJ: cpu time 3.7022: real time 3.7035 + EDDAV: cpu time 27.3577: real time 27.3773 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0785: real time 0.0785 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.4221: real time 31.4580 + + eigenvalue-minimisations : 2640 + total energy-change (2. order) :-0.2076213E+01 (-0.9013169E+01) + number of electron 761.9999955 magnetization -0.0000000 + augmentation part -15.4511837 magnetization 0.0141682 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54609.35128892 + -Hartree energ DENC = -11190.84360290 + -exchange EXHF = 2069.68458525 + -V(xc)+E(xc) XCENC = 1531.07791966 + PAW double counting = 62460.52861438 -61856.03143995 + entropy T*S EENTRO = -0.04419296 + eigenvalues EBANDS = -4712.13391384 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.00036128 eV + + energy without entropy = -1012.95616832 energy(sigma->0) = -1012.97826480 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 8) --------------------------------------- + + + POTLOK: cpu time 0.2795: real time 0.2960 + SETDIJ: cpu time 3.6937: real time 3.6955 + EDDAV: cpu time 27.4482: real time 27.4694 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0789: real time 0.0789 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.5029: real time 31.5424 + + eigenvalue-minimisations : 2712 + total energy-change (2. order) : 0.2319810E+01 (-0.2204898E+01) + number of electron 761.9999955 magnetization 0.0000001 + augmentation part -15.7131776 magnetization 0.0682379 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54609.35128892 + -Hartree energ DENC = -11195.14750967 + -exchange EXHF = 2069.55047759 + -V(xc)+E(xc) XCENC = 1531.35850353 + PAW double counting = 62456.93854844 -61852.23141427 + entropy T*S EENTRO = -0.03137628 + eigenvalues EBANDS = -4705.87944997 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1010.68055155 eV + + energy without entropy = -1010.64917527 energy(sigma->0) = -1010.66486341 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 9) --------------------------------------- + + + POTLOK: cpu time 0.2801: real time 0.2951 + SETDIJ: cpu time 3.7128: real time 3.7143 + EDDAV: cpu time 27.8452: real time 27.8633 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0784: real time 0.0784 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.9189: real time 31.9534 + + eigenvalue-minimisations : 3088 + total energy-change (2. order) :-0.3459891E+00 (-0.2458285E+01) + number of electron 761.9999954 magnetization -0.0000000 + augmentation part -15.7314098 magnetization 0.0633069 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54609.35128892 + -Hartree energ DENC = -11199.36097894 + -exchange EXHF = 2071.34303173 + -V(xc)+E(xc) XCENC = 1531.76854289 + PAW double counting = 62459.76527214 -61854.46620011 + entropy T*S EENTRO = -0.02632344 + eigenvalues EBANDS = -4704.81155398 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1011.02654065 eV + + energy without entropy = -1011.00021721 energy(sigma->0) = -1011.01337893 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 10) --------------------------------------- + + + POTLOK: cpu time 0.2807: real time 0.2950 + SETDIJ: cpu time 3.6913: real time 3.6926 + EDDAV: cpu time 27.4938: real time 27.5115 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0784: real time 0.0784 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.5466: real time 31.5799 + + eigenvalue-minimisations : 2928 + total energy-change (2. order) :-0.9807097E-02 (-0.9012469E+01) + number of electron 761.9999954 magnetization 0.0000001 + augmentation part -15.3681262 magnetization 0.0039674 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54609.35128892 + -Hartree energ DENC = -11197.46672649 + -exchange EXHF = 2071.65131453 + -V(xc)+E(xc) XCENC = 1531.77006178 + PAW double counting = 62457.43192072 -61852.62350708 + entropy T*S EENTRO = -0.03055973 + eigenvalues EBANDS = -4706.53052054 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1011.03634774 eV + + energy without entropy = -1011.00578801 energy(sigma->0) = -1011.02106788 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 11) --------------------------------------- + + + POTLOK: cpu time 0.2951: real time 0.2954 + SETDIJ: cpu time 3.7004: real time 3.7022 + EDDAV: cpu time 27.3576: real time 27.3747 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.4326: real time 31.4517 + + eigenvalue-minimisations : 2712 + total energy-change (2. order) :-0.2660908E+01 (-0.9437855E+01) + number of electron 761.9999954 magnetization -0.0000000 + augmentation part -15.3423586 magnetization 0.0204347 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54609.35128892 + -Hartree energ DENC = -11197.18993117 + -exchange EXHF = 2069.16129521 + -V(xc)+E(xc) XCENC = 1531.33386514 + PAW double counting = 62457.42569409 -61853.33802417 + entropy T*S EENTRO = -0.02544657 + eigenvalues EBANDS = -4705.82637785 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.69725624 eV + + energy without entropy = -1013.67180966 energy(sigma->0) = -1013.68453295 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 12) --------------------------------------- + + + POTLOK: cpu time 0.2796: real time 0.2976 + SETDIJ: cpu time 3.7016: real time 3.7031 + EDDAV: cpu time 26.9041: real time 26.9223 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0786: real time 0.0786 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.9664: real time 31.0040 + + eigenvalue-minimisations : 2520 + total energy-change (2. order) : 0.2593988E+01 (-0.5506449E+01) + number of electron 761.9999954 magnetization 0.0000001 + augmentation part -15.5929051 magnetization 0.0371415 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54609.35128892 + -Hartree energ DENC = -11196.25944586 + -exchange EXHF = 2069.58072794 + -V(xc)+E(xc) XCENC = 1531.37005384 + PAW double counting = 62459.88629376 -61855.69968752 + entropy T*S EENTRO = -0.03958096 + eigenvalues EBANDS = -4704.70329831 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1011.10326803 eV + + energy without entropy = -1011.06368707 energy(sigma->0) = -1011.08347755 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 13) --------------------------------------- + + + POTLOK: cpu time 0.2963: real time 0.2970 + SETDIJ: cpu time 3.6994: real time 3.7007 + EDDAV: cpu time 27.6586: real time 27.6770 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0785: real time 0.0785 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.7354: real time 31.7559 + + eigenvalue-minimisations : 2872 + total energy-change (2. order) :-0.3734339E-01 (-0.2607159E+01) + number of electron 761.9999954 magnetization 0.0000000 + augmentation part -15.7449799 magnetization -0.0068154 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54609.35128892 + -Hartree energ DENC = -11201.47185487 + -exchange EXHF = 2070.61596886 + -V(xc)+E(xc) XCENC = 1531.75879764 + PAW double counting = 62465.28266335 -61860.49312279 + entropy T*S EENTRO = -0.03229109 + eigenvalues EBANDS = -4701.56244161 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1011.14061143 eV + + energy without entropy = -1011.10832034 energy(sigma->0) = -1011.12446588 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 14) --------------------------------------- + + + POTLOK: cpu time 0.2793: real time 0.2957 + SETDIJ: cpu time 3.6927: real time 3.6945 + EDDAV: cpu time 27.5000: real time 27.5172 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0785: real time 0.0785 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.5531: real time 31.5886 + + eigenvalue-minimisations : 2776 + total energy-change (2. order) : 0.9878549E+00 (-0.3399015E+01) + number of electron 761.9999954 magnetization -0.0000000 + augmentation part -15.5290517 magnetization 0.0232078 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54609.35128892 + -Hartree energ DENC = -11203.17993210 + -exchange EXHF = 2072.15617905 + -V(xc)+E(xc) XCENC = 1532.01198035 + PAW double counting = 62467.02911963 -61861.99264469 + entropy T*S EENTRO = -0.02885812 + eigenvalues EBANDS = -4700.91026972 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1010.15275654 eV + + energy without entropy = -1010.12389841 energy(sigma->0) = -1010.13832747 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 15) --------------------------------------- + + + POTLOK: cpu time 0.2821: real time 0.2956 + SETDIJ: cpu time 3.6910: real time 3.6927 + EDDAV: cpu time 27.2935: real time 27.3116 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0788: real time 0.0788 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.3482: real time 31.3815 + + eigenvalue-minimisations : 2632 + total energy-change (2. order) :-0.1805830E+01 (-0.9899378E+01) + number of electron 761.9999954 magnetization 0.0000000 + augmentation part -15.4168031 magnetization 0.0101546 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54609.35128892 + -Hartree energ DENC = -11202.99812878 + -exchange EXHF = 2070.51895397 + -V(xc)+E(xc) XCENC = 1531.65062544 + PAW double counting = 62467.12037075 -61862.88470234 + entropy T*S EENTRO = -0.05145467 + eigenvalues EBANDS = -4700.07591959 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1011.95858614 eV + + energy without entropy = -1011.90713147 energy(sigma->0) = -1011.93285880 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 16) --------------------------------------- + + + POTLOK: cpu time 0.2849: real time 0.2955 + SETDIJ: cpu time 3.7127: real time 3.7149 + EDDAV: cpu time 27.3430: real time 27.3629 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0780: real time 0.0785 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.4208: real time 31.4540 + + eigenvalue-minimisations : 2680 + total energy-change (2. order) :-0.1654138E+01 (-0.8204084E+01) + number of electron 761.9999954 magnetization 0.0000001 + augmentation part -15.4802974 magnetization -0.0207026 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54609.35128892 + -Hartree energ DENC = -11198.76430813 + -exchange EXHF = 2068.47203403 + -V(xc)+E(xc) XCENC = 1531.34765094 + PAW double counting = 62464.66805706 -61860.48759884 + entropy T*S EENTRO = -0.01167051 + eigenvalues EBANDS = -4703.59855775 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.61272413 eV + + energy without entropy = -1013.60105362 energy(sigma->0) = -1013.60688888 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 17) --------------------------------------- + + + POTLOK: cpu time 0.2795: real time 0.2933 + SETDIJ: cpu time 3.7092: real time 3.7110 + EDDAV: cpu time 26.5619: real time 26.5814 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0893: real time 0.0893 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.6425: real time 30.6777 + + eigenvalue-minimisations : 2448 + total energy-change (2. order) : 0.2213868E+01 (-0.9006121E+01) + number of electron 761.9999954 magnetization -0.0000000 + augmentation part -15.4421785 magnetization 0.0181690 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54609.35128892 + -Hartree energ DENC = -11202.54635471 + -exchange EXHF = 2071.52248717 + -V(xc)+E(xc) XCENC = 1531.50204594 + PAW double counting = 62472.02386702 -61867.71936730 + entropy T*S EENTRO = -0.03424209 + eigenvalues EBANDS = -4700.90896162 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1011.39885651 eV + + energy without entropy = -1011.36461442 energy(sigma->0) = -1011.38173546 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 18) --------------------------------------- + + + POTLOK: cpu time 0.2961: real time 0.2962 + SETDIJ: cpu time 3.7040: real time 3.7060 + EDDAV: cpu time 26.7607: real time 26.7782 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.8408: real time 30.8604 + + eigenvalue-minimisations : 2592 + total energy-change (2. order) :-0.1836948E+01 (-0.1006750E+02) + number of electron 761.9999954 magnetization 0.0000000 + augmentation part -15.3776847 magnetization -0.0204000 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54609.35128892 + -Hartree energ DENC = -11199.98512328 + -exchange EXHF = 2070.00928867 + -V(xc)+E(xc) XCENC = 1531.51156853 + PAW double counting = 62475.73182343 -61871.70278771 + entropy T*S EENTRO = -0.01625364 + eigenvalues EBANDS = -4703.54598961 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.23580454 eV + + energy without entropy = -1013.21955089 energy(sigma->0) = -1013.22767772 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 19) --------------------------------------- + + + POTLOK: cpu time 0.2796: real time 0.2961 + SETDIJ: cpu time 3.7131: real time 3.7148 + EDDAV: cpu time 26.7761: real time 26.7939 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0813: real time 0.0813 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.8526: real time 30.8886 + + eigenvalue-minimisations : 2440 + total energy-change (2. order) : 0.1905450E+01 (-0.1027277E+02) + number of electron 761.9999954 magnetization -0.0000000 + augmentation part -15.4866510 magnetization -0.0183110 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54609.35128892 + -Hartree energ DENC = -11203.24079640 + -exchange EXHF = 2071.11015872 + -V(xc)+E(xc) XCENC = 1531.54816755 + PAW double counting = 62481.70142947 -61878.17700813 + entropy T*S EENTRO = -0.04464534 + eigenvalues EBANDS = -4698.98932981 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1011.33035485 eV + + energy without entropy = -1011.28570951 energy(sigma->0) = -1011.30803218 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 20) --------------------------------------- + + + POTLOK: cpu time 0.2786: real time 0.2951 + SETDIJ: cpu time 3.6894: real time 3.6913 + EDDAV: cpu time 27.9539: real time 27.9715 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.0022: real time 32.0382 + + eigenvalue-minimisations : 2848 + total energy-change (2. order) :-0.7131394E+00 (-0.3031618E+01) + number of electron 761.9999954 magnetization 0.0000000 + augmentation part -15.6529899 magnetization -0.0181594 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54609.35128892 + -Hartree energ DENC = -11202.08920305 + -exchange EXHF = 2068.97093783 + -V(xc)+E(xc) XCENC = 1531.54586610 + PAW double counting = 62476.90322893 -61872.60944777 + entropy T*S EENTRO = -0.04372109 + eigenvalues EBANDS = -4699.48282432 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1012.04349429 eV + + energy without entropy = -1011.99977320 energy(sigma->0) = -1012.02163374 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 21) --------------------------------------- + + + POTLOK: cpu time 0.2796: real time 0.2958 + SETDIJ: cpu time 3.7043: real time 3.7061 + EDDAV: cpu time 27.0857: real time 27.1036 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0788: real time 0.0788 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.1509: real time 31.1867 + + eigenvalue-minimisations : 2528 + total energy-change (2. order) : 0.1260934E+01 (-0.9922225E+01) + number of electron 761.9999954 magnetization -0.0000000 + augmentation part -15.4985521 magnetization -0.0241179 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54609.35128892 + -Hartree energ DENC = -11206.43515867 + -exchange EXHF = 2071.86276408 + -V(xc)+E(xc) XCENC = 1531.78278700 + PAW double counting = 62488.12262236 -61883.86621154 + entropy T*S EENTRO = -0.04245838 + eigenvalues EBANDS = -4696.96857426 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1010.78256033 eV + + energy without entropy = -1010.74010196 energy(sigma->0) = -1010.76133114 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 22) --------------------------------------- + + + POTLOK: cpu time 0.2785: real time 0.2937 + SETDIJ: cpu time 3.6959: real time 3.6979 + EDDAV: cpu time 27.0729: real time 27.0905 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0782: real time 0.0782 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.1280: real time 31.1627 + + eigenvalue-minimisations : 2808 + total energy-change (2. order) :-0.3959255E+01 (-0.1069525E+02) + number of electron 761.9999954 magnetization 0.0000000 + augmentation part -15.1885358 magnetization -0.0225782 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54609.35128892 + -Hartree energ DENC = -11199.89977847 + -exchange EXHF = 2069.49430677 + -V(xc)+E(xc) XCENC = 1531.56426696 + PAW double counting = 62487.56552639 -61883.51583354 + entropy T*S EENTRO = -0.02887338 + eigenvalues EBANDS = -4704.68309948 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.74181567 eV + + energy without entropy = -1014.71294230 energy(sigma->0) = -1014.72737899 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 23) --------------------------------------- + + + POTLOK: cpu time 0.2955: real time 0.2961 + SETDIJ: cpu time 3.6927: real time 3.6941 + EDDAV: cpu time 26.5830: real time 26.6002 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0808: real time 0.0808 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.6546: real time 30.6737 + + eigenvalue-minimisations : 2480 + total energy-change (2. order) : 0.3217028E+01 (-0.1163333E+02) + number of electron 761.9999954 magnetization -0.0000000 + augmentation part -15.4118016 magnetization -0.0164803 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54609.35128892 + -Hartree energ DENC = -11200.09600872 + -exchange EXHF = 2069.51608841 + -V(xc)+E(xc) XCENC = 1531.29718759 + PAW double counting = 62487.27745068 -61884.45162456 + entropy T*S EENTRO = -0.07987491 + eigenvalues EBANDS = -4699.74967513 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1011.52478755 eV + + energy without entropy = -1011.44491264 energy(sigma->0) = -1011.48485010 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 24) --------------------------------------- + + + POTLOK: cpu time 0.2807: real time 0.2955 + SETDIJ: cpu time 3.6996: real time 3.7013 + EDDAV: cpu time 28.1442: real time 28.1647 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0783: real time 0.0783 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.2054: real time 32.2424 + + eigenvalue-minimisations : 2992 + total energy-change (2. order) :-0.1809232E+01 (-0.4643720E+01) + number of electron 761.9999954 magnetization 0.0000001 + augmentation part -15.5831181 magnetization -0.0053197 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54609.35128892 + -Hartree energ DENC = -11200.42858698 + -exchange EXHF = 2068.40009339 + -V(xc)+E(xc) XCENC = 1531.29106752 + PAW double counting = 62484.89057282 -61880.98731768 + entropy T*S EENTRO = -0.03904070 + eigenvalues EBANDS = -4701.22247726 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.33401981 eV + + energy without entropy = -1013.29497911 energy(sigma->0) = -1013.31449946 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 25) --------------------------------------- + + + POTLOK: cpu time 0.2952: real time 0.2959 + SETDIJ: cpu time 3.7116: real time 3.7128 + EDDAV: cpu time 26.6502: real time 26.6695 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0782: real time 0.0782 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.7377: real time 30.7589 + + eigenvalue-minimisations : 2536 + total energy-change (2. order) : 0.2610774E+01 (-0.1048339E+02) + number of electron 761.9999953 magnetization -0.0000001 + augmentation part -15.4950334 magnetization 0.0017935 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54609.35128892 + -Hartree energ DENC = -11207.25374249 + -exchange EXHF = 2072.24884853 + -V(xc)+E(xc) XCENC = 1531.77016076 + PAW double counting = 62496.86953760 -61892.91209367 + entropy T*S EENTRO = -0.04907807 + eigenvalues EBANDS = -4696.15854706 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1010.72324533 eV + + energy without entropy = -1010.67416726 energy(sigma->0) = -1010.69870630 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 26) --------------------------------------- + + + POTLOK: cpu time 0.2816: real time 0.2959 + SETDIJ: cpu time 3.7011: real time 3.7030 + EDDAV: cpu time 27.1294: real time 27.1477 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0928: real time 0.0928 + MIXING: cpu time 0.0013: real time 0.0013 + -------------------------------------------- + LOOP: cpu time 31.2079: real time 31.2424 + + eigenvalue-minimisations : 2712 + total energy-change (2. order) :-0.3660570E+01 (-0.8982198E+01) + number of electron 761.9999954 magnetization -0.0000000 + augmentation part -15.3154147 magnetization -0.0039445 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54609.35128892 + -Hartree energ DENC = -11201.80657640 + -exchange EXHF = 2069.26306997 + -V(xc)+E(xc) XCENC = 1531.64190344 + PAW double counting = 62490.97937035 -61886.96554374 + entropy T*S EENTRO = -0.03181978 + eigenvalues EBANDS = -4702.22588779 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.38381487 eV + + energy without entropy = -1014.35199509 energy(sigma->0) = -1014.36790498 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 27) --------------------------------------- + + + POTLOK: cpu time 0.2843: real time 0.2977 + SETDIJ: cpu time 3.6876: real time 3.6891 + EDDAV: cpu time 26.4907: real time 26.5096 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0809: real time 0.0809 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.5461: real time 30.5800 + + eigenvalue-minimisations : 2360 + total energy-change (2. order) : 0.3216714E+01 (-0.1183843E+02) + number of electron 761.9999954 magnetization -0.0000000 + augmentation part -15.4250141 magnetization 0.0223951 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54609.35128892 + -Hartree energ DENC = -11202.27674346 + -exchange EXHF = 2070.33003692 + -V(xc)+E(xc) XCENC = 1531.48824877 + PAW double counting = 62491.43645686 -61888.42108546 + entropy T*S EENTRO = -0.05399431 + eigenvalues EBANDS = -4698.43168890 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1011.16710050 eV + + energy without entropy = -1011.11310619 energy(sigma->0) = -1011.14010335 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 28) --------------------------------------- + + + POTLOK: cpu time 0.2806: real time 0.2958 + SETDIJ: cpu time 3.6984: real time 3.7002 + EDDAV: cpu time 27.6127: real time 27.6303 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0781: real time 0.0785 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.6722: real time 31.7071 + + eigenvalue-minimisations : 2872 + total energy-change (2. order) :-0.2372267E+01 (-0.5697389E+01) + number of electron 761.9999954 magnetization -0.0000000 + augmentation part -15.4138605 magnetization 0.0113587 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54609.35128892 + -Hartree energ DENC = -11198.46565160 + -exchange EXHF = 2068.95740129 + -V(xc)+E(xc) XCENC = 1531.42321964 + PAW double counting = 62485.46926746 -61881.59606905 + entropy T*S EENTRO = -0.03894119 + eigenvalues EBANDS = -4704.05026325 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.53936762 eV + + energy without entropy = -1013.50042643 energy(sigma->0) = -1013.51989702 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 29) --------------------------------------- + + + POTLOK: cpu time 0.2951: real time 0.2952 + SETDIJ: cpu time 3.6988: real time 3.7007 + EDDAV: cpu time 26.5531: real time 26.5712 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.6274: real time 30.6475 + + eigenvalue-minimisations : 2480 + total energy-change (2. order) : 0.2760449E+01 (-0.1129405E+02) + number of electron 761.9999954 magnetization -0.0000000 + augmentation part -15.4792954 magnetization 0.0314728 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54609.35128892 + -Hartree energ DENC = -11204.48349331 + -exchange EXHF = 2071.40398347 + -V(xc)+E(xc) XCENC = 1531.67141297 + PAW double counting = 62497.64527688 -61893.94733735 + entropy T*S EENTRO = -0.02222858 + eigenvalues EBANDS = -4697.80820130 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1010.77891814 eV + + energy without entropy = -1010.75668956 energy(sigma->0) = -1010.76780385 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 30) --------------------------------------- + + + POTLOK: cpu time 0.2953: real time 0.2960 + SETDIJ: cpu time 3.7016: real time 3.7029 + EDDAV: cpu time 26.9610: real time 26.9796 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.0382: real time 31.0588 + + eigenvalue-minimisations : 2672 + total energy-change (2. order) :-0.3200304E+01 (-0.9128557E+01) + number of electron 761.9999954 magnetization -0.0000000 + augmentation part -15.2930501 magnetization 0.0133913 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54609.35128892 + -Hartree energ DENC = -11200.46198486 + -exchange EXHF = 2069.97260247 + -V(xc)+E(xc) XCENC = 1531.60455659 + PAW double counting = 62496.15202348 -61892.17462293 + entropy T*S EENTRO = -0.02284808 + eigenvalues EBANDS = -4703.81061791 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.97922216 eV + + energy without entropy = -1013.95637408 energy(sigma->0) = -1013.96779812 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 31) --------------------------------------- + + + POTLOK: cpu time 0.2842: real time 0.2961 + SETDIJ: cpu time 3.7014: real time 3.7027 + EDDAV: cpu time 26.6431: real time 26.6622 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0804: real time 0.0804 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.7117: real time 30.7441 + + eigenvalue-minimisations : 2472 + total energy-change (2. order) : 0.3554691E+01 (-0.1150889E+02) + number of electron 761.9999954 magnetization 0.0000000 + augmentation part -15.3952032 magnetization 0.0277741 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54609.35128892 + -Hartree energ DENC = -11202.98610554 + -exchange EXHF = 2071.02576225 + -V(xc)+E(xc) XCENC = 1531.56002264 + PAW double counting = 62499.05048127 -61896.09364522 + entropy T*S EENTRO = -0.06398227 + eigenvalues EBANDS = -4697.67873336 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1010.42453115 eV + + energy without entropy = -1010.36054888 energy(sigma->0) = -1010.39254002 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 32) --------------------------------------- + + + POTLOK: cpu time 0.2955: real time 0.2956 + SETDIJ: cpu time 3.6927: real time 3.6945 + EDDAV: cpu time 27.8777: real time 27.8959 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.9463: real time 31.9664 + + eigenvalue-minimisations : 2912 + total energy-change (2. order) :-0.3068212E+01 (-0.5056975E+01) + number of electron 761.9999954 magnetization -0.0000000 + augmentation part -15.4759912 magnetization 0.0317979 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54609.35128892 + -Hartree energ DENC = -11199.95849888 + -exchange EXHF = 2068.53108038 + -V(xc)+E(xc) XCENC = 1531.48859900 + PAW double counting = 62492.86105467 -61888.99178431 + entropy T*S EENTRO = -0.06415559 + eigenvalues EBANDS = -4702.12070796 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.49274361 eV + + energy without entropy = -1013.42858802 energy(sigma->0) = -1013.46066581 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 33) --------------------------------------- + + + POTLOK: cpu time 0.2786: real time 0.2961 + SETDIJ: cpu time 3.7000: real time 3.7019 + EDDAV: cpu time 26.9248: real time 26.9433 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0786: real time 0.0786 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.9844: real time 31.0223 + + eigenvalue-minimisations : 2528 + total energy-change (2. order) : 0.2116213E+01 (-0.1258672E+02) + number of electron 761.9999953 magnetization -0.0000000 + augmentation part -15.4902923 magnetization 0.0240856 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54609.35128892 + -Hartree energ DENC = -11205.12416235 + -exchange EXHF = 2070.69699692 + -V(xc)+E(xc) XCENC = 1531.64789838 + PAW double counting = 62504.88802988 -61901.39071424 + entropy T*S EENTRO = -0.02451174 + eigenvalues EBANDS = -4696.83173643 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1011.37653049 eV + + energy without entropy = -1011.35201875 energy(sigma->0) = -1011.36427462 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 34) --------------------------------------- + + + POTLOK: cpu time 0.2795: real time 0.2952 + SETDIJ: cpu time 3.7030: real time 3.7050 + EDDAV: cpu time 27.1718: real time 27.1911 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.2343: real time 31.2713 + + eigenvalue-minimisations : 2808 + total energy-change (2. order) :-0.3216712E+01 (-0.9815810E+01) + number of electron 761.9999954 magnetization 0.0000001 + augmentation part -15.2349685 magnetization 0.0076035 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54609.35128892 + -Hartree energ DENC = -11200.27198289 + -exchange EXHF = 2070.02605632 + -V(xc)+E(xc) XCENC = 1531.58841714 + PAW double counting = 62500.82125710 -61896.85877911 + entropy T*S EENTRO = -0.02218145 + eigenvalues EBANDS = -4704.63769896 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.59324277 eV + + energy without entropy = -1014.57106132 energy(sigma->0) = -1014.58215205 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 35) --------------------------------------- + + + POTLOK: cpu time 0.2952: real time 0.2958 + SETDIJ: cpu time 3.6990: real time 3.7003 + EDDAV: cpu time 26.5253: real time 26.5435 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0804: real time 0.0804 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.6024: real time 30.6224 + + eigenvalue-minimisations : 2480 + total energy-change (2. order) : 0.3942136E+01 (-0.1111841E+02) + number of electron 761.9999954 magnetization -0.0000000 + augmentation part -15.4458827 magnetization 0.0488287 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54609.35128892 + -Hartree energ DENC = -11202.24351968 + -exchange EXHF = 2070.47637868 + -V(xc)+E(xc) XCENC = 1531.52049063 + PAW double counting = 62498.80082694 -61895.50148927 + entropy T*S EENTRO = -0.03473608 + eigenvalues EBANDS = -4698.43072727 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1010.65110697 eV + + energy without entropy = -1010.61637089 energy(sigma->0) = -1010.63373893 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 14( 36) --------------------------------------- + + + POTLOK: cpu time 0.2783: real time 0.2950 + SETDIJ: cpu time 3.6973: real time 3.6992 + EDDAV: cpu time 27.6180: real time 27.6372 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.6738: real time 31.7116 + + eigenvalue-minimisations : 2848 + total energy-change (2. order) :-0.2520365E+01 (-0.5957205E+01) + number of electron 761.9999954 magnetization -0.0000000 + augmentation part -15.4666887 magnetization 0.0271339 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z 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+-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9765: real time 3.9786 + + +-------------------------------------------------------------------------------------------------------- + + + Conjugate gradient step on ions: + trial-energy change: -4.050217 1 .order -1.725812 -7.259824 3.808200 + (g-gl).g = 0.844E+01 g.g = 0.991E+01 gl.gl = 0.213E+02 + g(Force) = 0.991E+01 g(Stress)= 0.000E+00 ortho = 0.578E+00 + gamma = 0.39678 + trial = 0.71580 + opt step = 0.46951 (harmonic = 0.46951) maximal distance =0.09959579 + next E = -1011.736134 (d E = -2.38096) + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0270: real time 0.0758 + FEWALD: cpu time 0.0043: real time 0.0043 + + real space projection operators: + total allocation : 64561.88 KBytes + max/ min on nodes : 4798.31 3675.25 + + ORTHCH: cpu time 0.2117: real time 0.2117 + LOOP+: cpu time 1319.8634: real time 1321.1838 + + +--------------------------------------- Ionic step 15 ------------------------------------------- + + + + +--------------------------------------- Iteration 15( 1) --------------------------------------- + + + POTLOK: cpu time 0.2681: real time 0.2681 + SETDIJ: cpu time 3.6947: real time 3.6967 + EDDAV: cpu time 27.0268: real time 27.0446 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.0698: real time 31.0895 + + eigenvalue-minimisations : 2544 + total energy-change (2. order) : 0.2379836E+01 (-0.3011255E+02) + number of electron 761.9999957 magnetization -0.0000000 + augmentation part -15.6015144 magnetization 0.0155089 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54574.27999551 + -Hartree energ DENC = -11244.70254518 + -exchange EXHF = 2070.44745729 + -V(xc)+E(xc) XCENC = 1531.52705414 + PAW double counting = 62507.65837981 -61903.91904510 + entropy T*S EENTRO = -0.01099129 + eigenvalues EBANDS = -4689.45097971 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1008.61770755 eV + + energy without entropy = -1008.60671626 energy(sigma->0) = -1008.61221191 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 2) --------------------------------------- + + + POTLOK: cpu time 0.2806: real time 0.2967 + SETDIJ: cpu time 3.7111: real time 3.7128 + EDDAV: cpu time 27.2800: real time 27.2985 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0786: real time 0.0791 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.3527: real time 31.3896 + + eigenvalue-minimisations : 2856 + total energy-change (2. order) :-0.5738943E+01 (-0.1098059E+02) + number of electron 761.9999960 magnetization -0.0000000 + augmentation part -15.3528660 magnetization -0.0004688 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54574.27999551 + -Hartree energ DENC = -11233.38711305 + -exchange EXHF = 2069.30290257 + -V(xc)+E(xc) XCENC = 1531.17325431 + PAW double counting = 62465.57386087 -61861.58300167 + entropy T*S EENTRO = -0.04497162 + eigenvalues EBANDS = -4705.22454408 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.35665018 eV + + energy without entropy = -1014.31167856 energy(sigma->0) = -1014.33416437 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 3) --------------------------------------- + + + POTLOK: cpu time 0.2779: real time 0.2942 + SETDIJ: cpu time 3.6872: real time 3.6890 + EDDAV: cpu time 26.6074: real time 26.6257 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0797: real time 0.0797 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 30.6546: real time 30.6910 + + eigenvalue-minimisations : 2408 + total energy-change (2. order) : 0.2326008E+01 (-0.1223900E+02) + number of electron 761.9999962 magnetization 0.0000000 + augmentation part -15.5512606 magnetization -0.0038105 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54574.27999551 + -Hartree energ DENC = -11238.92839374 + -exchange EXHF = 2070.04493821 + -V(xc)+E(xc) XCENC = 1531.24154759 + PAW double counting = 62417.54706284 -61814.13736259 + entropy T*S EENTRO = -0.05246321 + eigenvalues EBANDS = -4697.57893385 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1012.03064226 eV + + energy without entropy = -1011.97817905 energy(sigma->0) = -1012.00441065 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 4) --------------------------------------- + + + POTLOK: cpu time 0.2891: real time 0.2956 + SETDIJ: cpu time 3.6976: real time 3.6989 + EDDAV: cpu time 27.7383: real time 27.7590 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0779: real time 0.0779 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.8054: real time 31.8340 + + eigenvalue-minimisations : 2840 + total energy-change (2. order) :-0.2186663E+01 (-0.6267005E+01) + number of electron 761.9999963 magnetization -0.0000000 + augmentation part -15.5545380 magnetization 0.0140366 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54574.27999551 + -Hartree energ DENC = -11238.85023204 + -exchange EXHF = 2069.13567010 + -V(xc)+E(xc) XCENC = 1531.29931798 + PAW double counting = 62379.74623322 -61775.42001008 + entropy T*S EENTRO = -0.05215055 + eigenvalues EBANDS = -4699.90909589 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.21730477 eV + + energy without entropy = -1014.16515422 energy(sigma->0) = -1014.19122950 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 5) --------------------------------------- + + + POTLOK: cpu time 0.2802: real time 0.2954 + SETDIJ: cpu time 3.7278: real time 3.7296 + EDDAV: cpu time 27.1748: real time 27.1933 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0782: real time 0.0782 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.2637: real time 31.2991 + + eigenvalue-minimisations : 2608 + total energy-change (2. order) : 0.2086099E+01 (-0.1290535E+02) + number of electron 761.9999963 magnetization -0.0000000 + augmentation part -15.4687474 magnetization 0.0347918 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54574.27999551 + -Hartree energ DENC = -11247.07628859 + -exchange EXHF = 2071.44998937 + -V(xc)+E(xc) XCENC = 1531.61330080 + PAW double counting = 62362.76584168 -61758.90071471 + entropy T*S EENTRO = -0.02021418 + eigenvalues EBANDS = -4691.79608256 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1012.13120571 eV + + energy without entropy = -1012.11099153 energy(sigma->0) = -1012.12109862 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 6) --------------------------------------- + + + POTLOK: cpu time 0.2933: real time 0.2939 + SETDIJ: cpu time 3.7104: real time 3.7117 + EDDAV: cpu time 27.4348: real time 27.4537 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0785: real time 0.0785 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.5195: real time 31.5403 + + eigenvalue-minimisations : 2760 + total energy-change (2. order) :-0.2982574E+01 (-0.1036682E+02) + number of electron 761.9999963 magnetization 0.0000000 + augmentation part -15.2819474 magnetization 0.0112878 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54574.27999551 + -Hartree energ DENC = -11243.30520230 + -exchange EXHF = 2069.95071692 + -V(xc)+E(xc) XCENC = 1531.51771873 + PAW double counting = 62345.00852277 -61740.89676604 + entropy T*S EENTRO = -0.03434970 + eigenvalues EBANDS = -4697.18738301 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1015.11378013 eV + + energy without entropy = -1015.07943043 energy(sigma->0) = -1015.09660528 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 7) --------------------------------------- + + + POTLOK: cpu time 0.2789: real time 0.2952 + SETDIJ: cpu time 3.6974: real time 3.6993 + EDDAV: cpu time 26.6598: real time 26.6777 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0803: real time 0.0803 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.7189: real time 30.7549 + + eigenvalue-minimisations : 2408 + total energy-change (2. order) : 0.3260666E+01 (-0.1254850E+02) + number of electron 761.9999964 magnetization -0.0000000 + augmentation part -15.4495944 magnetization 0.0502719 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54574.27999551 + -Hartree energ DENC = -11244.39996280 + -exchange EXHF = 2069.97162422 + -V(xc)+E(xc) XCENC = 1531.33622080 + PAW double counting = 62339.06025241 -61736.07026421 + entropy T*S EENTRO = -0.04163503 + eigenvalues EBANDS = -4691.54231159 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1011.85311372 eV + + energy without entropy = -1011.81147868 energy(sigma->0) = -1011.83229620 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 8) --------------------------------------- + + + POTLOK: cpu time 0.2833: real time 0.2963 + SETDIJ: cpu time 3.6912: real time 3.6932 + EDDAV: cpu time 27.7080: real time 27.7274 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0920: real time 0.0920 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.7772: real time 31.8116 + + eigenvalue-minimisations : 2848 + total energy-change (2. order) :-0.2611045E+01 (-0.6839824E+01) + number of electron 761.9999964 magnetization 0.0000001 + augmentation part -15.5178084 magnetization 0.0092470 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54574.27999551 + -Hartree energ DENC = -11241.47529408 + -exchange EXHF = 2068.61490649 + -V(xc)+E(xc) XCENC = 1531.27120778 + PAW double counting = 62330.01650506 -61725.99791960 + entropy T*S EENTRO = -0.03518324 + eigenvalues EBANDS = -4696.69134366 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.46415878 eV + + energy without entropy = -1014.42897554 energy(sigma->0) = -1014.44656716 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 9) --------------------------------------- + + + POTLOK: cpu time 0.2783: real time 0.2960 + SETDIJ: cpu time 3.6992: real time 3.7006 + EDDAV: cpu time 26.7298: real time 26.7470 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0767: real time 0.0767 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.7865: real time 30.8229 + + eigenvalue-minimisations : 2464 + total energy-change (2. order) : 0.2505583E+01 (-0.1184306E+02) + number of electron 761.9999964 magnetization -0.0000001 + augmentation part -15.5073170 magnetization 0.0161432 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54574.27999551 + -Hartree energ DENC = -11248.15079829 + -exchange EXHF = 2071.72280904 + -V(xc)+E(xc) XCENC = 1531.57358324 + PAW double counting = 62338.67668216 -61734.97431706 + entropy T*S EENTRO = -0.03469608 + eigenvalues EBANDS = -4690.60480136 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1011.95857586 eV + + energy without entropy = -1011.92387979 energy(sigma->0) = -1011.94122782 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 10) --------------------------------------- + + + POTLOK: cpu time 0.2793: real time 0.2959 + SETDIJ: cpu time 3.7004: real time 3.7016 + EDDAV: cpu time 26.9433: real time 26.9613 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0783: real time 0.0783 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.0039: real time 31.0396 + + eigenvalue-minimisations : 2784 + total energy-change (2. order) :-0.2945346E+01 (-0.1115634E+02) + number of electron 761.9999964 magnetization 0.0000001 + augmentation part -15.2690607 magnetization 0.0530224 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54574.27999551 + -Hartree energ DENC = -11243.47401360 + -exchange EXHF = 2069.88491400 + -V(xc)+E(xc) XCENC = 1531.52873437 + PAW double counting = 62333.84884541 -61729.97321175 + entropy T*S EENTRO = -0.03613439 + eigenvalues EBANDS = -4696.51601849 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.90392196 eV + + energy without entropy = -1014.86778757 energy(sigma->0) = -1014.88585477 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 11) --------------------------------------- + + + POTLOK: cpu time 0.2946: real time 0.2952 + SETDIJ: cpu time 3.7127: real time 3.7140 + EDDAV: cpu time 26.6497: real time 26.6684 + DOS: cpu time 0.0016: real time 0.0015 + CHARGE: cpu time 0.0798: real time 0.0798 + MIXING: cpu time 0.0009: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.7394: real time 30.7599 + + eigenvalue-minimisations : 2400 + total energy-change (2. order) : 0.3004854E+01 (-0.1083790E+02) + number of electron 761.9999964 magnetization -0.0000001 + augmentation part -15.5604549 magnetization 0.0842808 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54574.27999551 + -Hartree energ DENC = -11244.73224023 + -exchange EXHF = 2069.65809570 + -V(xc)+E(xc) XCENC = 1531.40333867 + PAW double counting = 62332.98533130 -61729.70720450 + entropy T*S EENTRO = -0.03130569 + eigenvalues EBANDS = -4691.30804545 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1011.89906772 eV + + energy without entropy = -1011.86776202 energy(sigma->0) = -1011.88341487 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 12) --------------------------------------- + + + POTLOK: cpu time 0.2796: real time 0.2969 + SETDIJ: cpu time 3.6956: real time 3.6974 + EDDAV: cpu time 27.6769: real time 27.6978 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0777: real time 0.0778 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.7323: real time 31.7723 + + eigenvalue-minimisations : 2816 + total energy-change (2. order) :-0.1489735E+01 (-0.4958640E+01) + number of electron 761.9999964 magnetization -0.0000000 + augmentation part -15.6098841 magnetization 0.0226466 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54574.27999551 + -Hartree energ DENC = -11240.45278179 + -exchange EXHF = 2068.93553802 + -V(xc)+E(xc) XCENC = 1531.33122143 + PAW double counting = 62325.16859950 -61720.84955935 + entropy T*S EENTRO = -0.04400148 + eigenvalues EBANDS = -4697.31078122 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.38880240 eV + + energy without entropy = -1013.34480092 energy(sigma->0) = -1013.36680166 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 13) --------------------------------------- + + + POTLOK: cpu time 0.2955: real time 0.2956 + SETDIJ: cpu time 3.6960: real time 3.6979 + EDDAV: cpu time 27.0628: real time 27.0814 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0768: real time 0.0768 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.1336: real time 31.1542 + + eigenvalue-minimisations : 2576 + total energy-change (2. order) : 0.1391616E+01 (-0.1225165E+02) + number of electron 761.9999964 magnetization 0.0000000 + augmentation part -15.4580953 magnetization 0.0082341 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54574.27999551 + -Hartree energ DENC = -11247.94204153 + -exchange EXHF = 2071.95934151 + -V(xc)+E(xc) XCENC = 1531.68546089 + PAW double counting = 62332.27676924 -61728.25817851 + entropy T*S EENTRO = -0.02050299 + eigenvalues EBANDS = -4691.53099795 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1011.99718687 eV + + energy without entropy = -1011.97668388 energy(sigma->0) = -1011.98693537 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 14) --------------------------------------- + + + POTLOK: cpu time 0.2807: real time 0.2955 + SETDIJ: cpu time 3.7300: real time 3.7319 + EDDAV: cpu time 27.0602: real time 27.0785 + DOS: cpu time 0.0018: real time 0.0018 + CHARGE: cpu time 0.0781: real time 0.0781 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.1517: real time 31.1868 + + eigenvalue-minimisations : 2776 + total energy-change (2. order) :-0.2469705E+01 (-0.1013611E+02) + number of electron 761.9999964 magnetization 0.0000001 + augmentation part -15.2346444 magnetization 0.0209227 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54574.27999551 + -Hartree energ DENC = -11243.94921486 + -exchange EXHF = 2070.24845165 + -V(xc)+E(xc) XCENC = 1531.57661972 + PAW double counting = 62328.58982649 -61724.57623650 + entropy T*S EENTRO = -0.03293316 + eigenvalues EBANDS = -4696.15636785 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.46689202 eV + + energy without entropy = -1014.43395886 energy(sigma->0) = -1014.45042544 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 15) --------------------------------------- + + + POTLOK: cpu time 0.2789: real time 0.2952 + SETDIJ: cpu time 3.7043: real time 3.7056 + EDDAV: cpu time 26.7394: real time 26.7557 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0807: real time 0.0807 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.8060: real time 30.8398 + + eigenvalue-minimisations : 2472 + total energy-change (2. order) : 0.1826072E+01 (-0.1196998E+02) + number of electron 761.9999964 magnetization -0.0000001 + augmentation part -15.4778804 magnetization 0.0316738 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54574.27999551 + -Hartree energ DENC = -11244.09012340 + -exchange EXHF = 2069.45900313 + -V(xc)+E(xc) XCENC = 1531.30057950 + PAW double counting = 62326.31497028 -61723.40898499 + entropy T*S EENTRO = -0.05035945 + eigenvalues EBANDS = -4691.99886713 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1012.64081957 eV + + energy without entropy = -1012.59046013 energy(sigma->0) = -1012.61563985 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 16) --------------------------------------- + + + POTLOK: cpu time 0.2830: real time 0.2963 + SETDIJ: cpu time 3.6944: real time 3.6962 + EDDAV: cpu time 27.6461: real time 27.6658 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0778: real time 0.0779 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.7038: real time 31.7387 + + eigenvalue-minimisations : 2840 + total energy-change (2. order) :-0.7991895E+00 (-0.4790969E+01) + number of electron 761.9999964 magnetization 0.0000001 + augmentation part -15.6159055 magnetization 0.0019568 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54574.27999551 + -Hartree energ DENC = -11241.81807965 + -exchange EXHF = 2068.81522968 + -V(xc)+E(xc) XCENC = 1531.33556930 + PAW double counting = 62319.77902161 -61715.77513234 + entropy T*S EENTRO = -0.03985988 + eigenvalues EBANDS = -4695.56972025 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.44000903 eV + + energy without entropy = -1013.40014915 energy(sigma->0) = -1013.42007909 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 17) --------------------------------------- + + + POTLOK: cpu time 0.2830: real time 0.2968 + SETDIJ: cpu time 3.7130: real time 3.7148 + EDDAV: cpu time 27.1353: real time 27.1546 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0769: real time 0.0769 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.2105: real time 31.2456 + + eigenvalue-minimisations : 2600 + total energy-change (2. order) : 0.1345716E+01 (-0.1038853E+02) + number of electron 761.9999964 magnetization -0.0000000 + augmentation part -15.5523050 magnetization -0.0057310 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54574.27999551 + -Hartree energ DENC = -11248.41836268 + -exchange EXHF = 2071.67842951 + -V(xc)+E(xc) XCENC = 1531.65654815 + PAW double counting = 62329.99451810 -61725.93162464 + entropy T*S EENTRO = -0.01680627 + eigenvalues EBANDS = -4690.88995736 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1012.09429269 eV + + energy without entropy = -1012.07748642 energy(sigma->0) = -1012.08588956 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 18) --------------------------------------- + + + POTLOK: cpu time 0.2967: real time 0.2968 + SETDIJ: cpu time 3.7155: real time 3.7173 + EDDAV: cpu time 27.0152: real time 27.0332 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.1071: real time 31.1270 + + eigenvalue-minimisations : 2824 + total energy-change (2. order) :-0.2106388E+01 (-0.1045903E+02) + number of electron 761.9999964 magnetization -0.0000000 + augmentation part -15.2300961 magnetization -0.0050256 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54574.27999551 + -Hartree energ DENC = -11244.21980060 + -exchange EXHF = 2070.87279265 + -V(xc)+E(xc) XCENC = 1531.62358884 + PAW double counting = 62328.79985239 -61724.75883935 + entropy T*S EENTRO = -0.04643173 + eigenvalues EBANDS = -4696.30480531 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.20068062 eV + + energy without entropy = -1014.15424889 energy(sigma->0) = -1014.17746475 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 19) --------------------------------------- + + + POTLOK: cpu time 0.2810: real time 0.2960 + SETDIJ: cpu time 3.6983: real time 3.7003 + EDDAV: cpu time 26.7003: real time 26.7186 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0802: real time 0.0802 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.7623: real time 30.7978 + + eigenvalue-minimisations : 2448 + total energy-change (2. order) : 0.1154518E+01 (-0.1274013E+02) + number of electron 761.9999964 magnetization -0.0000001 + augmentation part -15.4329804 magnetization 0.0191472 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54574.27999551 + -Hartree energ DENC = -11243.73349342 + -exchange EXHF = 2068.84016484 + -V(xc)+E(xc) XCENC = 1531.29171943 + PAW double counting = 62325.01640023 -61722.04506612 + entropy T*S EENTRO = -0.03893292 + eigenvalues EBANDS = -4692.20991719 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.04616266 eV + + energy without entropy = -1013.00722974 energy(sigma->0) = -1013.02669620 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 20) --------------------------------------- + + + POTLOK: cpu time 0.2802: real time 0.2952 + SETDIJ: cpu time 3.7089: real time 3.7109 + EDDAV: cpu time 27.2092: real time 27.2286 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0787: real time 0.0787 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.2794: real time 31.3158 + + eigenvalue-minimisations : 2704 + total energy-change (2. order) :-0.9560405E+00 (-0.6983990E+01) + number of electron 761.9999964 magnetization 0.0000001 + augmentation part -15.5084104 magnetization -0.0209473 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54574.27999551 + -Hartree energ DENC = -11240.14587192 + -exchange EXHF = 2068.79591057 + -V(xc)+E(xc) XCENC = 1531.26490182 + PAW double counting = 62322.22801979 -61718.28280983 + entropy T*S EENTRO = -0.05890790 + eigenvalues EBANDS = -4697.63640818 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.00220316 eV + + energy without entropy = -1013.94329527 energy(sigma->0) = -1013.97274922 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 21) --------------------------------------- + + + POTLOK: cpu time 0.2795: real time 0.2940 + SETDIJ: cpu time 3.7101: real time 3.7114 + EDDAV: cpu time 27.0750: real time 27.0932 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0782: real time 0.0782 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.1451: real time 31.1791 + + eigenvalue-minimisations : 2584 + total energy-change (2. order) : 0.8706703E+00 (-0.1304689E+02) + number of electron 761.9999964 magnetization 0.0000001 + augmentation part -15.4773855 magnetization -0.0679323 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54574.27999551 + -Hartree energ DENC = -11247.72353215 + -exchange EXHF = 2071.03580630 + -V(xc)+E(xc) XCENC = 1531.59817107 + PAW double counting = 62331.12870882 -61727.44626567 + entropy T*S EENTRO = -0.00850186 + eigenvalues EBANDS = -4691.54888192 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.13153291 eV + + energy without entropy = -1013.12303105 energy(sigma->0) = -1013.12728198 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 22) --------------------------------------- + + + POTLOK: cpu time 0.2774: real time 0.2956 + SETDIJ: cpu time 3.7174: real time 3.7186 + EDDAV: cpu time 26.6858: real time 26.7040 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0788: real time 0.0788 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.7618: real time 30.7994 + + eigenvalue-minimisations : 2592 + total energy-change (2. order) :-0.6320368E+00 (-0.9780101E+01) + number of electron 761.9999964 magnetization -0.0000000 + augmentation part -15.1916718 magnetization -0.0054663 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54574.27999551 + -Hartree energ DENC = -11243.45245417 + -exchange EXHF = 2070.78046744 + -V(xc)+E(xc) XCENC = 1531.59674331 + PAW double counting = 62330.01722474 -61726.19361400 + entropy T*S EENTRO = -0.03049418 + eigenvalues EBANDS = -4696.31440533 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.76356970 eV + + energy without entropy = -1013.73307552 energy(sigma->0) = -1013.74832261 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 23) --------------------------------------- + + + POTLOK: cpu time 0.2950: real time 0.2956 + SETDIJ: cpu time 3.7129: real time 3.7142 + EDDAV: cpu time 26.8698: real time 26.8887 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0791: real time 0.0791 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.9593: real time 30.9801 + + eigenvalue-minimisations : 2392 + total energy-change (2. order) : 0.1433012E+01 (-0.1227537E+02) + number of electron 761.9999964 magnetization -0.0000000 + augmentation part -15.3784074 magnetization -0.0527641 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54574.27999551 + -Hartree energ DENC = -11244.21457079 + -exchange EXHF = 2069.74650129 + -V(xc)+E(xc) XCENC = 1531.36547096 + PAW double counting = 62332.94132616 -61730.10950884 + entropy T*S EENTRO = -0.02515197 + eigenvalues EBANDS = -4691.86758744 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1012.33055814 eV + + energy without entropy = -1012.30540617 energy(sigma->0) = -1012.31798216 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 24) --------------------------------------- + + + POTLOK: cpu time 0.2796: real time 0.2967 + SETDIJ: cpu time 3.7127: real time 3.7142 + EDDAV: cpu time 27.5547: real time 27.5730 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.6273: real time 31.6641 + + eigenvalue-minimisations : 2664 + total energy-change (2. order) :-0.1170013E+01 (-0.5937927E+01) + number of electron 761.9999964 magnetization 0.0000001 + augmentation part -15.5337837 magnetization -0.0195929 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54574.27999551 + -Hartree energ DENC = -11240.94700508 + -exchange EXHF = 2068.78579412 + -V(xc)+E(xc) XCENC = 1531.29341226 + PAW double counting = 62327.37836449 -61723.54300473 + entropy T*S EENTRO = -0.05017136 + eigenvalues EBANDS = -4696.25092340 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.50057121 eV + + energy without entropy = -1013.45039985 energy(sigma->0) = -1013.47548553 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 25) --------------------------------------- + + + POTLOK: cpu time 0.2947: real time 0.2948 + SETDIJ: cpu time 3.7135: real time 3.7154 + EDDAV: cpu time 27.0106: real time 27.0279 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0783: real time 0.0783 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.0997: real time 31.1190 + + eigenvalue-minimisations : 2512 + total energy-change (2. order) : 0.1108297E+01 (-0.1187477E+02) + number of electron 761.9999964 magnetization -0.0000001 + augmentation part -15.4434586 magnetization 0.0107535 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54574.27999551 + -Hartree energ DENC = -11247.67624058 + -exchange EXHF = 2071.35585849 + -V(xc)+E(xc) XCENC = 1531.61196824 + PAW double counting = 62339.37448547 -61735.60279032 + entropy T*S EENTRO = -0.03514462 + eigenvalues EBANDS = -4691.25337331 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1012.39227415 eV + + energy without entropy = -1012.35712953 energy(sigma->0) = -1012.37470184 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 26) --------------------------------------- + + + POTLOK: cpu time 0.2790: real time 0.2943 + SETDIJ: cpu time 3.7198: real time 3.7214 + EDDAV: cpu time 26.8885: real time 26.9061 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.9672: real time 31.0018 + + eigenvalue-minimisations : 2760 + total energy-change (2. order) :-0.2025987E+01 (-0.9867660E+01) + number of electron 761.9999964 magnetization 0.0000001 + augmentation part -15.2606449 magnetization 0.0042320 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54574.27999551 + -Hartree energ DENC = -11244.12190822 + -exchange EXHF = 2069.77987006 + -V(xc)+E(xc) XCENC = 1531.56415474 + PAW double counting = 62338.74044831 -61734.98430088 + entropy T*S EENTRO = -0.02431979 + eigenvalues EBANDS = -4695.20516766 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.41826094 eV + + energy without entropy = -1014.39394115 energy(sigma->0) = -1014.40610104 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 27) --------------------------------------- + + + POTLOK: cpu time 0.2801: real time 0.2956 + SETDIJ: cpu time 3.7080: real time 3.7097 + EDDAV: cpu time 26.4514: real time 26.4685 + DOS: cpu time 0.0017: real time 0.0022 + CHARGE: cpu time 0.0799: real time 0.0799 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.5220: real time 30.5569 + + eigenvalue-minimisations : 2408 + total energy-change (2. order) : 0.2580316E+01 (-0.1070005E+02) + number of electron 761.9999964 magnetization -0.0000001 + augmentation part -15.4244143 magnetization -0.0133747 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54574.27999551 + -Hartree energ DENC = -11244.50881392 + -exchange EXHF = 2070.13362429 + -V(xc)+E(xc) XCENC = 1531.39125014 + PAW double counting = 62338.35295502 -61735.37615059 + entropy T*S EENTRO = -0.02892660 + eigenvalues EBANDS = -4691.63484563 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1011.83794480 eV + + energy without entropy = -1011.80901820 energy(sigma->0) = -1011.82348150 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 28) --------------------------------------- + + + POTLOK: cpu time 0.2804: real time 0.2967 + SETDIJ: cpu time 3.6956: real time 3.6975 + EDDAV: cpu time 27.3135: real time 27.3324 + DOS: cpu time 0.0016: real time 0.0015 + CHARGE: cpu time 0.0788: real time 0.0788 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.3709: real time 31.4078 + + eigenvalue-minimisations : 2712 + total energy-change (2. order) :-0.2353835E+01 (-0.8377156E+01) + number of electron 761.9999964 magnetization 0.0000000 + augmentation part -15.4377048 magnetization -0.0259835 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54574.27999551 + -Hartree energ DENC = -11241.08406252 + -exchange EXHF = 2069.24434194 + -V(xc)+E(xc) XCENC = 1531.34895027 + PAW double counting = 62332.59945531 -61728.78026845 + entropy T*S EENTRO = -0.05291575 + eigenvalues EBANDS = -4697.30024346 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.19178018 eV + + energy without entropy = -1014.13886443 energy(sigma->0) = -1014.16532231 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 29) --------------------------------------- + + + POTLOK: cpu time 0.2950: real time 0.2951 + SETDIJ: cpu time 3.6983: real time 3.7002 + EDDAV: cpu time 26.6028: real time 26.6207 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.6762: real time 30.6962 + + eigenvalue-minimisations : 2496 + total energy-change (2. order) : 0.1237070E+01 (-0.1333070E+02) + number of electron 761.9999964 magnetization 0.0000000 + augmentation part -15.4381841 magnetization -0.0114360 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54574.27999551 + -Hartree energ DENC = -11247.14412889 + -exchange EXHF = 2070.81975457 + -V(xc)+E(xc) XCENC = 1531.55458444 + PAW double counting = 62337.18181594 -61733.82798335 + entropy T*S EENTRO = -0.00650752 + eigenvalues EBANDS = -4691.36520783 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1012.95471015 eV + + energy without entropy = -1012.94820263 energy(sigma->0) = -1012.95145639 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 30) --------------------------------------- + + + POTLOK: cpu time 0.2953: real time 0.2954 + SETDIJ: cpu time 3.7036: real time 3.7054 + EDDAV: cpu time 26.6604: real time 26.6786 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0779: real time 0.0779 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.7398: real time 30.7599 + + eigenvalue-minimisations : 2592 + total energy-change (2. order) :-0.1223623E+01 (-0.8484361E+01) + number of electron 761.9999964 magnetization 0.0000000 + augmentation part -15.3170713 magnetization -0.0183481 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54574.27999551 + -Hartree energ DENC = -11242.88236620 + -exchange EXHF = 2070.01057483 + -V(xc)+E(xc) XCENC = 1531.49053267 + PAW double counting = 62335.97698776 -61732.42534765 + entropy T*S EENTRO = -0.03423085 + eigenvalues EBANDS = -4696.14744643 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.17833339 eV + + energy without entropy = -1014.14410253 energy(sigma->0) = -1014.16121796 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 31) --------------------------------------- + + + POTLOK: cpu time 0.2808: real time 0.2966 + SETDIJ: cpu time 3.7216: real time 3.7230 + EDDAV: cpu time 26.3480: real time 26.3662 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0804: real time 0.0804 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.4332: real time 30.4686 + + eigenvalue-minimisations : 2304 + total energy-change (2. order) : 0.1647325E+01 (-0.1285815E+02) + number of electron 761.9999964 magnetization -0.0000000 + augmentation part -15.5334763 magnetization -0.0446028 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54574.27999551 + -Hartree energ DENC = -11245.24072844 + -exchange EXHF = 2070.51990735 + -V(xc)+E(xc) XCENC = 1531.49970086 + PAW double counting = 62339.31999636 -61736.21957876 + entropy T*S EENTRO = -0.03879452 + eigenvalues EBANDS = -4692.20447375 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1012.53100842 eV + + energy without entropy = -1012.49221390 energy(sigma->0) = -1012.51161116 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 32) --------------------------------------- + + + POTLOK: cpu time 0.2944: real time 0.2946 + SETDIJ: cpu time 3.7003: real time 3.7021 + EDDAV: cpu time 27.4797: real time 27.4983 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0779: real time 0.0779 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.5546: real time 31.5752 + + eigenvalue-minimisations : 2720 + total energy-change (2. order) :-0.8657974E+00 (-0.5012982E+01) + number of electron 761.9999964 magnetization 0.0000000 + augmentation part -15.5640612 magnetization -0.0062567 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54574.27999551 + -Hartree energ DENC = -11240.94706103 + -exchange EXHF = 2068.91693140 + -V(xc)+E(xc) XCENC = 1531.40199361 + PAW double counting = 62329.23219082 -61725.04329356 + entropy T*S EENTRO = -0.04420187 + eigenvalues EBANDS = -4696.74632770 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.39680584 eV + + energy without entropy = -1013.35260397 energy(sigma->0) = -1013.37470490 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 33) --------------------------------------- + + + POTLOK: cpu time 0.2839: real time 0.2943 + SETDIJ: cpu time 3.6996: real time 3.7010 + EDDAV: cpu time 27.0585: real time 27.0783 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0847: real time 0.0847 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 31.1295: real time 31.1611 + + eigenvalue-minimisations : 2560 + total energy-change (2. order) : 0.1149175E+01 (-0.1229107E+02) + number of electron 761.9999964 magnetization -0.0000000 + augmentation part -15.4787904 magnetization -0.0077723 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54574.27999551 + -Hartree energ DENC = -11247.08026098 + -exchange EXHF = 2071.56910641 + -V(xc)+E(xc) XCENC = 1531.64275729 + PAW double counting = 62337.14000664 -61733.37512699 + entropy T*S EENTRO = -0.04444503 + eigenvalues EBANDS = -4691.93263049 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1012.24763068 eV + + energy without entropy = -1012.20318564 energy(sigma->0) = -1012.22540816 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 34) --------------------------------------- + + + POTLOK: cpu time 0.2943: real time 0.3084 + SETDIJ: cpu time 3.7274: real time 3.7293 + EDDAV: cpu time 27.0984: real time 27.1164 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.1999: real time 31.2341 + + eigenvalue-minimisations : 2784 + total energy-change (2. order) :-0.3487793E+01 (-0.1190453E+02) + number of electron 761.9999964 magnetization -0.0000001 + augmentation part -15.1794255 magnetization -0.0077307 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54574.27999551 + -Hartree energ DENC = -11241.36409702 + -exchange EXHF = 2069.37968133 + -V(xc)+E(xc) XCENC = 1531.47586241 + PAW double counting = 62331.54529371 -61727.75638281 + entropy T*S EENTRO = -0.04356354 + eigenvalues EBANDS = -4698.80518016 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1015.73542360 eV + + energy without entropy = -1015.69186006 energy(sigma->0) = -1015.71364183 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 35) --------------------------------------- + + + POTLOK: cpu time 0.2961: real time 0.2962 + SETDIJ: cpu time 3.6883: real time 3.6900 + EDDAV: cpu time 26.7922: real time 26.8113 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0787: real time 0.0787 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.8579: real time 30.8787 + + eigenvalue-minimisations : 2504 + total energy-change (2. order) : 0.3144927E+01 (-0.1266568E+02) + number of electron 761.9999964 magnetization 0.0000000 + augmentation part -15.4824946 magnetization -0.0090677 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54574.27999551 + -Hartree energ DENC = -11242.57057927 + -exchange EXHF = 2069.06284685 + -V(xc)+E(xc) XCENC = 1531.28271825 + PAW double counting = 62330.38051695 -61727.46994658 + entropy T*S EENTRO = -0.04625317 + eigenvalues EBANDS = -4693.06276239 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1012.59049687 eV + + energy without entropy = -1012.54424370 energy(sigma->0) = -1012.56737029 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 36) --------------------------------------- + + + POTLOK: cpu time 0.2816: real time 0.2956 + SETDIJ: cpu time 3.6895: real time 3.6913 + EDDAV: cpu time 27.4512: real time 27.4697 + DOS: cpu time 0.0016: real time 0.0015 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 31.5024: real time 31.5367 + + eigenvalue-minimisations : 2808 + total energy-change (2. order) :-0.1875966E+01 (-0.7047889E+01) + number of electron 761.9999964 magnetization 0.0000000 + augmentation part -15.4973802 magnetization -0.0192416 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54574.27999551 + -Hartree energ DENC = -11238.65395858 + -exchange EXHF = 2068.67256625 + -V(xc)+E(xc) XCENC = 1531.22932094 + PAW double counting = 62322.36667449 -61718.42646921 + entropy T*S EENTRO = -0.05298410 + eigenvalues EBANDS = -4699.43457551 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.46646323 eV + + energy without entropy = -1014.41347913 energy(sigma->0) = -1014.43997118 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 37) --------------------------------------- + + + POTLOK: cpu time 0.2960: real time 0.2966 + SETDIJ: cpu time 3.6980: real time 3.6993 + EDDAV: cpu time 26.7418: real time 26.7626 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0768: real time 0.0768 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.8150: real time 30.8377 + + eigenvalue-minimisations : 2472 + total energy-change (2. order) : 0.1951652E+01 (-0.1318150E+02) + number of electron 761.9999964 magnetization -0.0000000 + augmentation part -15.4236896 magnetization -0.0266583 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54574.27999551 + -Hartree energ DENC = -11247.25405736 + -exchange EXHF = 2071.47666062 + -V(xc)+E(xc) XCENC = 1531.60397850 + PAW double counting = 62332.73566577 -61729.15686127 + entropy T*S EENTRO = -0.04515461 + eigenvalues EBANDS = -4691.70800580 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1012.51481167 eV + + energy without entropy = -1012.46965706 energy(sigma->0) = -1012.49223436 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 38) --------------------------------------- + + + POTLOK: cpu time 0.2866: real time 0.3019 + SETDIJ: cpu time 3.6969: real time 3.6986 + EDDAV: cpu time 26.7785: real time 26.7973 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0781: real time 0.0781 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.8426: real time 30.8785 + + eigenvalue-minimisations : 2656 + total energy-change (2. order) :-0.2458519E+01 (-0.1050858E+02) + number of electron 761.9999964 magnetization 0.0000001 + augmentation part -15.2559034 magnetization 0.0073353 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54574.27999551 + -Hartree energ DENC = -11243.70869015 + -exchange EXHF = 2069.39425910 + -V(xc)+E(xc) XCENC = 1531.54244353 + PAW double counting = 62331.56971732 -61727.79150078 + entropy T*S EENTRO = -0.01413705 + eigenvalues EBANDS = -4695.79838561 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.97333115 eV + + energy without entropy = -1014.95919409 energy(sigma->0) = -1014.96626262 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 15( 39) --------------------------------------- + + + POTLOK: cpu time 0.2853: real time 0.3014 + SETDIJ: cpu time 3.7001: real time 3.7018 + EDDAV: cpu time 26.4047: real time 26.4226 + DOS: cpu time 0.0018: real time 0.0018 + CHARGE: cpu time 0.0814: real time 0.0822 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.4740: real time 30.5106 + + eigenvalue-minimisations : 2384 + total energy-change (2. order) : 0.3759292E+01 (-0.1032082E+02) + number of electron 761.9999964 magnetization -0.0000001 + augmentation part -15.4972347 magnetization -0.0346181 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald 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NN II N NN G G | +| W W A A R R N N II N N GGGG !!! | +| | +| The electronic self-consistency was not achieved in the given | +| number of steps (NELM). 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+-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9858: real time 3.9875 + + +-------------------------------------------------------------------------------------------------------- + + + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0272: real time 0.0939 + FEWALD: cpu time 0.0043: real time 0.0043 + + real space projection operators: + total allocation : 64555.75 KBytes + max/ min on nodes : 4803.19 3674.00 + + ORTHCH: cpu time 0.2125: real time 0.2125 + LOOP+: cpu time 1311.6603: real time 1313.0012 + + +--------------------------------------- Ionic step 16 ------------------------------------------- + + + + +--------------------------------------- Iteration 16( 1) --------------------------------------- + + + POTLOK: cpu time 0.2682: real time 0.2682 + SETDIJ: cpu time 3.7118: real time 3.7136 + EDDAV: cpu time 27.1658: real time 27.1856 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.2258: real time 31.2475 + + eigenvalue-minimisations : 2632 + total energy-change (2. order) : 0.8068331E+00 (-0.2896499E+02) + number of electron 761.9999960 magnetization 0.0000000 + augmentation part -15.5590154 magnetization -0.0319440 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54660.08666344 + -Hartree energ DENC = -11168.86373432 + -exchange EXHF = 2070.92216092 + -V(xc)+E(xc) XCENC = 1531.28637529 + PAW double counting = 62332.00612535 -61727.92433222 + entropy T*S EENTRO = -0.01776798 + eigenvalues EBANDS = -4681.84232781 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1010.40720621 eV + + energy without entropy = -1010.38943823 energy(sigma->0) = -1010.39832222 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 2) --------------------------------------- + + + POTLOK: cpu time 0.2786: real time 0.2955 + SETDIJ: cpu time 3.7100: real time 3.7112 + EDDAV: cpu time 26.9307: real time 26.9482 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.9992: real time 31.0348 + + eigenvalue-minimisations : 2800 + total energy-change (2. order) :-0.5068757E+01 (-0.1125488E+02) + number of electron 761.9999957 magnetization 0.0000000 + augmentation part -15.2678623 magnetization 0.0062892 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54660.08666344 + -Hartree energ DENC = -11158.97247804 + -exchange EXHF = 2069.05714628 + -V(xc)+E(xc) XCENC = 1530.90502390 + PAW double counting = 62267.27168023 -61663.12278751 + entropy T*S EENTRO = -0.02079593 + eigenvalues EBANDS = -4694.62004646 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1015.47596298 eV + + energy without entropy = -1015.45516705 energy(sigma->0) = -1015.46556502 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 3) --------------------------------------- + + + POTLOK: cpu time 0.2803: real time 0.2964 + SETDIJ: cpu time 3.6990: real time 3.7004 + EDDAV: cpu time 26.5162: real time 26.5362 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0804: real time 0.0804 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.5782: real time 30.6156 + + eigenvalue-minimisations : 2464 + total energy-change (2. order) : 0.2048945E+01 (-0.1113290E+02) + number of electron 761.9999956 magnetization -0.0000000 + augmentation part -15.5313727 magnetization 0.0102634 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54660.08666344 + -Hartree energ DENC = -11159.71979502 + -exchange EXHF = 2069.45967745 + -V(xc)+E(xc) XCENC = 1530.75210196 + PAW double counting = 62212.77138831 -61609.44248422 + entropy T*S EENTRO = -0.04262831 + eigenvalues EBANDS = -4691.23157316 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.42701843 eV + + energy without entropy = -1013.38439011 energy(sigma->0) = -1013.40570427 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 4) --------------------------------------- + + + POTLOK: cpu time 0.2779: real time 0.2957 + SETDIJ: cpu time 3.6904: real time 3.6922 + EDDAV: cpu time 27.3844: real time 27.4032 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.4330: real time 31.4715 + + eigenvalue-minimisations : 2816 + total energy-change (2. order) :-0.2729361E+01 (-0.7741193E+01) + number of electron 761.9999955 magnetization -0.0000000 + augmentation part -15.5308071 magnetization -0.0010359 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54660.08666344 + -Hartree energ DENC = -11154.89908885 + -exchange EXHF = 2068.42535007 + -V(xc)+E(xc) XCENC = 1530.70969743 + PAW double counting = 62169.89771595 -61565.81299222 + entropy T*S EENTRO = -0.04359864 + eigenvalues EBANDS = -4698.45975765 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1016.15637934 eV + + energy without entropy = -1016.11278070 energy(sigma->0) = -1016.13458002 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 5) --------------------------------------- + + + POTLOK: cpu time 0.2807: real time 0.2959 + SETDIJ: cpu time 3.6991: real time 3.7004 + EDDAV: cpu time 26.5237: real time 26.5417 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0787: real time 0.0787 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.5845: real time 30.6190 + + eigenvalue-minimisations : 2456 + total energy-change (2. order) : 0.2116049E+01 (-0.1086537E+02) + number of electron 761.9999954 magnetization 0.0000001 + augmentation part -15.6327890 magnetization 0.0024432 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54660.08666344 + -Hartree energ DENC = -11162.45149996 + -exchange EXHF = 2070.77847546 + -V(xc)+E(xc) XCENC = 1531.05978174 + PAW double counting = 62149.97166481 -61545.99587310 + entropy T*S EENTRO = -0.02065008 + eigenvalues EBANDS = -4691.40852393 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.04033049 eV + + energy without entropy = -1014.01968041 energy(sigma->0) = -1014.03000545 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 6) --------------------------------------- + + + POTLOK: cpu time 0.2938: real time 0.2939 + SETDIJ: cpu time 3.6998: real time 3.7016 + EDDAV: cpu time 26.5727: real time 26.5916 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0787: real time 0.0787 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.6477: real time 30.6684 + + eigenvalue-minimisations : 2552 + total energy-change (2. order) :-0.1711786E+01 (-0.8963877E+01) + number of electron 761.9999954 magnetization 0.0000000 + augmentation part -15.3996272 magnetization -0.0240817 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54660.08666344 + -Hartree energ DENC = -11157.03722149 + -exchange EXHF = 2069.70202513 + -V(xc)+E(xc) XCENC = 1531.04398105 + PAW double counting = 62129.80333359 -61525.52928874 + entropy T*S EENTRO = -0.04789110 + eigenvalues EBANDS = -4697.71334951 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1015.75211652 eV + + energy without entropy = -1015.70422542 energy(sigma->0) = -1015.72817097 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 7) --------------------------------------- + + + POTLOK: cpu time 0.2837: real time 0.2961 + SETDIJ: cpu time 3.6900: real time 3.6918 + EDDAV: cpu time 26.5451: real time 26.5641 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0785: real time 0.0785 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.5998: real time 30.6330 + + eigenvalue-minimisations : 2384 + total energy-change (2. order) : 0.1512273E+01 (-0.1259444E+02) + number of electron 761.9999954 magnetization -0.0000000 + augmentation part -15.6264584 magnetization -0.0151153 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54660.08666344 + -Hartree energ DENC = -11159.19267875 + -exchange EXHF = 2069.33163275 + -V(xc)+E(xc) XCENC = 1530.92601261 + PAW double counting = 62122.98688560 -61519.45604285 + entropy T*S EENTRO = -0.03556659 + eigenvalues EBANDS = -4692.82638128 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.23984396 eV + + energy without entropy = -1014.20427737 energy(sigma->0) = -1014.22206067 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 8) --------------------------------------- + + + POTLOK: cpu time 0.2801: real time 0.2967 + SETDIJ: cpu time 3.6916: real time 3.6929 + EDDAV: cpu time 27.3466: real time 27.3674 + DOS: cpu time 0.0089: real time 0.0096 + CHARGE: cpu time 0.0861: real time 0.0870 + MIXING: cpu time 0.0012: real time 0.0012 + -------------------------------------------- + LOOP: cpu time 31.4159: real time 31.4561 + + eigenvalue-minimisations : 2736 + total energy-change (2. order) :-0.1324317E+01 (-0.5470997E+01) + number of electron 761.9999954 magnetization 0.0000000 + augmentation part -15.5903956 magnetization -0.0081946 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54660.08666344 + -Hartree energ DENC = -11153.27809375 + -exchange EXHF = 2068.16548200 + -V(xc)+E(xc) XCENC = 1530.75414416 + PAW double counting = 62108.99135455 -61504.49581703 + entropy T*S EENTRO = -0.05140666 + eigenvalues EBANDS = -4699.67611855 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1015.56416072 eV + + energy without entropy = -1015.51275406 energy(sigma->0) = -1015.53845739 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 9) --------------------------------------- + + + POTLOK: cpu time 0.2911: real time 0.3059 + SETDIJ: cpu time 3.7040: real time 3.7070 + EDDAV: cpu time 26.9044: real time 26.9209 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0781: real time 0.0781 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.9787: real time 31.0128 + + eigenvalue-minimisations : 2464 + total energy-change (2. order) : 0.1304095E+01 (-0.1107154E+02) + number of electron 761.9999953 magnetization -0.0000000 + augmentation part -15.6027702 magnetization 0.0498874 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54660.08666344 + -Hartree energ DENC = -11160.46470511 + -exchange EXHF = 2070.44618342 + -V(xc)+E(xc) XCENC = 1531.01049358 + PAW double counting = 62115.50486322 -61511.29363350 + entropy T*S EENTRO = -0.01373243 + eigenvalues EBANDS = -4693.47582899 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.26006524 eV + + energy without entropy = -1014.24633281 energy(sigma->0) = -1014.25319902 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 10) --------------------------------------- + + + POTLOK: cpu time 0.2787: real time 0.2947 + SETDIJ: cpu time 3.6981: real time 3.6998 + EDDAV: cpu time 26.8211: real time 26.8398 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0769: real time 0.0769 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.8773: real time 30.9137 + + eigenvalue-minimisations : 2672 + total energy-change (2. order) :-0.1838216E+01 (-0.9210193E+01) + number of electron 761.9999953 magnetization -0.0000000 + augmentation part -15.3511430 magnetization 0.0061949 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54660.08666344 + -Hartree energ DENC = -11156.97603267 + -exchange EXHF = 2070.08056453 + -V(xc)+E(xc) XCENC = 1531.01140085 + PAW double counting = 62112.13638229 -61507.64445754 + entropy T*S EENTRO = -0.01492720 + eigenvalues EBANDS = -4698.71750606 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1016.09828124 eV + + energy without entropy = -1016.08335404 energy(sigma->0) = -1016.09081764 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 11) --------------------------------------- + + + POTLOK: cpu time 0.2959: real time 0.2960 + SETDIJ: cpu time 3.6981: real time 3.7000 + EDDAV: cpu time 26.4895: real time 26.5083 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0800: real time 0.0800 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.5660: real time 30.5868 + + eigenvalue-minimisations : 2384 + total energy-change (2. order) : 0.2379864E+01 (-0.1174080E+02) + number of electron 761.9999954 magnetization 0.0000000 + augmentation part -15.6241696 magnetization 0.0159178 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54660.08666344 + -Hartree energ DENC = -11159.68298559 + -exchange EXHF = 2070.35214938 + -V(xc)+E(xc) XCENC = 1530.89490956 + PAW double counting = 62111.24406236 -61507.75707683 + entropy T*S EENTRO = -0.03619920 + eigenvalues EBANDS = -4692.75957179 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.71841755 eV + + energy without entropy = -1013.68221835 energy(sigma->0) = -1013.70031795 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 12) --------------------------------------- + + + POTLOK: cpu time 0.2798: real time 0.2961 + SETDIJ: cpu time 3.7372: real time 3.7385 + EDDAV: cpu time 27.6110: real time 27.6293 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0798: real time 0.0798 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.7102: real time 31.7462 + + eigenvalue-minimisations : 2808 + total energy-change (2. order) :-0.1630530E+01 (-0.4613125E+01) + number of electron 761.9999953 magnetization -0.0000000 + augmentation part -15.6191368 magnetization -0.0124568 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54660.08666344 + -Hartree energ DENC = -11154.62272499 + -exchange EXHF = 2068.26571236 + -V(xc)+E(xc) XCENC = 1530.77679134 + PAW double counting = 62100.28847807 -61495.68370532 + entropy T*S EENTRO = -0.05241843 + eigenvalues EBANDS = -4698.34737524 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1015.34894765 eV + + energy without entropy = -1015.29652922 energy(sigma->0) = -1015.32273843 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 13) --------------------------------------- + + + POTLOK: cpu time 0.2962: real time 0.2964 + SETDIJ: cpu time 3.6981: real time 3.7001 + EDDAV: cpu time 26.9378: real time 26.9559 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.0119: real time 31.0322 + + eigenvalue-minimisations : 2488 + total energy-change (2. order) : 0.1335603E+01 (-0.1011387E+02) + number of electron 761.9999953 magnetization 0.0000000 + augmentation part -15.7004235 magnetization 0.0188633 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54660.08666344 + -Hartree energ DENC = -11161.66413355 + -exchange EXHF = 2070.46637423 + -V(xc)+E(xc) XCENC = 1531.04612455 + PAW double counting = 62108.56885563 -61504.15812559 + entropy T*S EENTRO = -0.02295988 + eigenvalues EBANDS = -4692.27577450 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.01334455 eV + + energy without entropy = -1013.99038467 energy(sigma->0) = -1014.00186461 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 14) --------------------------------------- + + + POTLOK: cpu time 0.2789: real time 0.2961 + SETDIJ: cpu time 3.6988: real time 3.7008 + EDDAV: cpu time 26.8066: real time 26.8266 + DOS: cpu time 0.0019: real time 0.0022 + CHARGE: cpu time 0.0797: real time 0.0797 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.8667: real time 30.9062 + + eigenvalue-minimisations : 2640 + total energy-change (2. order) :-0.2129587E+01 (-0.9551681E+01) + number of electron 761.9999953 magnetization -0.0000000 + augmentation part -15.3681203 magnetization 0.0105768 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54660.08666344 + -Hartree energ DENC = -11156.84985316 + -exchange EXHF = 2069.97470677 + -V(xc)+E(xc) XCENC = 1531.02267322 + PAW double counting = 62106.57144390 -61501.91506234 + entropy T*S EENTRO = -0.02349955 + eigenvalues EBANDS = -4698.94963485 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1016.14293145 eV + + energy without entropy = -1016.11943190 energy(sigma->0) = -1016.13118167 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 15) --------------------------------------- + + + POTLOK: cpu time 0.2841: real time 0.2976 + SETDIJ: cpu time 3.6920: real time 3.6939 + EDDAV: cpu time 26.7235: real time 26.7415 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0794: real time 0.0794 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.7817: real time 30.8151 + + eigenvalue-minimisations : 2440 + total energy-change (2. order) : 0.2417248E+01 (-0.1108908E+02) + number of electron 761.9999954 magnetization 0.0000000 + augmentation part -15.6145984 magnetization 0.0144801 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54660.08666344 + -Hartree energ DENC = -11158.71444955 + -exchange EXHF = 2069.72305561 + -V(xc)+E(xc) XCENC = 1530.88212509 + PAW double counting = 62107.52987073 -61503.62608837 + entropy T*S EENTRO = -0.04185133 + eigenvalues EBANDS = -4693.50464051 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.72568377 eV + + energy without entropy = -1013.68383244 energy(sigma->0) = -1013.70475811 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 16) --------------------------------------- + + + POTLOK: cpu time 0.2825: real time 0.2950 + SETDIJ: cpu time 3.6973: real time 3.6992 + EDDAV: cpu time 27.2541: real time 27.2716 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0779: real time 0.0779 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.3141: real time 31.3460 + + eigenvalue-minimisations : 2720 + total energy-change (2. order) :-0.1728975E+01 (-0.5608713E+01) + number of electron 761.9999954 magnetization -0.0000000 + augmentation part -15.6179177 magnetization -0.0042609 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54660.08666344 + -Hartree energ DENC = -11154.37065750 + -exchange EXHF = 2068.24813899 + -V(xc)+E(xc) XCENC = 1530.75988988 + PAW double counting = 62100.30882333 -61495.60941916 + entropy T*S EENTRO = -0.03659563 + eigenvalues EBANDS = -4698.78113343 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1015.45465895 eV + + energy without entropy = -1015.41806332 energy(sigma->0) = -1015.43636114 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 17) --------------------------------------- + + + POTLOK: cpu time 0.2797: real time 0.2966 + SETDIJ: cpu time 3.6997: real time 3.7016 + EDDAV: cpu time 27.0414: real time 27.0602 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.1008: real time 31.1385 + + eigenvalue-minimisations : 2552 + total energy-change (2. order) : 0.1486409E+01 (-0.1108283E+02) + number of electron 761.9999953 magnetization 0.0000000 + augmentation part -15.5924492 magnetization 0.0170504 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54660.08666344 + -Hartree energ DENC = -11161.91345059 + -exchange EXHF = 2071.36981790 + -V(xc)+E(xc) XCENC = 1531.05047275 + PAW double counting = 62112.04913520 -61507.82536808 + entropy T*S EENTRO = -0.00734408 + eigenvalues EBANDS = -4692.71780720 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.96824954 eV + + energy without entropy = -1013.96090546 energy(sigma->0) = -1013.96457750 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 18) --------------------------------------- + + + POTLOK: cpu time 0.2947: real time 0.2954 + SETDIJ: cpu time 3.7038: real time 3.7052 + EDDAV: cpu time 26.8303: real time 26.8490 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.9092: real time 30.9300 + + eigenvalue-minimisations : 2688 + total energy-change (2. order) :-0.2019749E+01 (-0.9074957E+01) + number of electron 761.9999954 magnetization -0.0000000 + augmentation part -15.3596109 magnetization -0.0025942 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54660.08666344 + -Hartree energ DENC = -11157.17943621 + -exchange EXHF = 2069.88536419 + -V(xc)+E(xc) XCENC = 1530.98023381 + PAW double counting = 62109.36100609 -61504.96674393 + entropy T*S EENTRO = -0.04614363 + eigenvalues EBANDS = -4698.04857329 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1015.98799843 eV + + energy without entropy = -1015.94185480 energy(sigma->0) = -1015.96492661 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 19) --------------------------------------- + + + POTLOK: cpu time 0.2784: real time 0.2960 + SETDIJ: cpu time 3.6943: real time 3.6956 + EDDAV: cpu time 26.4445: real time 26.4641 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0795: real time 0.0795 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.4993: real time 30.5378 + + eigenvalue-minimisations : 2384 + total energy-change (2. order) : 0.1081121E+01 (-0.1380490E+02) + number of electron 761.9999954 magnetization 0.0000000 + augmentation part -15.6499856 magnetization 0.0097245 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54660.08666344 + -Hartree energ DENC = -11159.31771903 + -exchange EXHF = 2069.09951766 + -V(xc)+E(xc) XCENC = 1530.85465671 + PAW double counting = 62112.76295745 -61509.24114546 + entropy T*S EENTRO = -0.02853465 + eigenvalues EBANDS = -4693.06290496 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.90687773 eV + + energy without entropy = -1014.87834308 energy(sigma->0) = -1014.89261040 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 20) --------------------------------------- + + + POTLOK: cpu time 0.2819: real time 0.2974 + SETDIJ: cpu time 3.6900: real time 3.6917 + EDDAV: cpu time 27.8394: real time 27.8581 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0874: real time 0.0874 + MIXING: cpu time 0.0009: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.9012: real time 31.9372 + + eigenvalue-minimisations : 2816 + total energy-change (2. order) :-0.3679179E+00 (-0.4521473E+01) + number of electron 761.9999953 magnetization -0.0000000 + augmentation part -15.6570122 magnetization -0.0058992 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54660.08666344 + -Hartree energ DENC = -11154.22917695 + -exchange EXHF = 2068.45394095 + -V(xc)+E(xc) XCENC = 1530.78327127 + PAW double counting = 62103.92006125 -61499.23211060 + entropy T*S EENTRO = -0.04160818 + eigenvalues EBANDS = -4698.95546794 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1015.27479563 eV + + energy without entropy = -1015.23318745 energy(sigma->0) = -1015.25399154 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 21) --------------------------------------- + + + POTLOK: cpu time 0.3039: real time 0.3080 + SETDIJ: cpu time 3.7948: real time 3.7965 + EDDAV: cpu time 27.1014: real time 27.1197 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.2800: real time 31.3040 + + eigenvalue-minimisations : 2552 + total energy-change (2. order) : 0.1358249E+01 (-0.1086237E+02) + number of electron 761.9999953 magnetization 0.0000000 + augmentation part -15.6406381 magnetization -0.0267925 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54660.08666344 + -Hartree energ DENC = -11161.93891400 + -exchange EXHF = 2071.11380426 + -V(xc)+E(xc) XCENC = 1531.08562245 + PAW double counting = 62112.65983114 -61508.20450047 + entropy T*S EENTRO = -0.03230371 + eigenvalues EBANDS = -4692.62638045 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.91654621 eV + + energy without entropy = -1013.88424250 energy(sigma->0) = -1013.90039435 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 22) --------------------------------------- + + + POTLOK: cpu time 0.2812: real time 0.2952 + SETDIJ: cpu time 3.7002: real time 3.7020 + EDDAV: cpu time 26.7301: real time 26.7485 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0784: real time 0.0784 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.7926: real time 30.8268 + + eigenvalue-minimisations : 2624 + total energy-change (2. order) :-0.2485542E+01 (-0.1059536E+02) + number of electron 761.9999953 magnetization -0.0000000 + augmentation part -15.3436670 magnetization 0.0046364 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54660.08666344 + -Hartree energ DENC = -11157.40420450 + -exchange EXHF = 2069.70364069 + -V(xc)+E(xc) XCENC = 1531.01487368 + PAW double counting = 62109.32156961 -61504.83888924 + entropy T*S EENTRO = -0.04682596 + eigenvalues EBANDS = -4698.17854694 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1016.40208810 eV + + energy without entropy = -1016.35526214 energy(sigma->0) = -1016.37867512 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 23) --------------------------------------- + + + POTLOK: cpu time 0.2954: real time 0.2955 + SETDIJ: cpu time 3.6905: real time 3.6924 + EDDAV: cpu time 26.7382: real time 26.7581 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0796: real time 0.0796 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.8062: real time 30.8282 + + eigenvalue-minimisations : 2448 + total energy-change (2. order) : 0.1590740E+01 (-0.1279854E+02) + number of electron 761.9999953 magnetization 0.0000000 + augmentation part -15.6285964 magnetization -0.0076814 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54660.08666344 + -Hartree energ DENC = -11158.75981682 + -exchange EXHF = 2068.67177755 + -V(xc)+E(xc) XCENC = 1530.80988724 + PAW double counting = 62111.34791234 -61507.87906824 + entropy T*S EENTRO = -0.02772202 + eigenvalues EBANDS = -4693.00061285 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.81134824 eV + + energy without entropy = -1014.78362622 energy(sigma->0) = -1014.79748723 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 24) --------------------------------------- + + + POTLOK: cpu time 0.2800: real time 0.2953 + SETDIJ: cpu time 3.7156: real time 3.7177 + EDDAV: cpu time 27.4727: real time 27.4927 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0931: real time 0.0931 + MIXING: cpu time 0.0012: real time 0.0012 + -------------------------------------------- + LOOP: cpu time 31.5643: real time 31.6017 + + eigenvalue-minimisations : 2728 + total energy-change (2. order) :-0.7904020E+00 (-0.6431093E+01) + number of electron 761.9999954 magnetization 0.0000000 + augmentation part -15.5685125 magnetization -0.0048249 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54660.08666344 + -Hartree energ DENC = -11153.91540553 + -exchange EXHF = 2068.67992685 + -V(xc)+E(xc) XCENC = 1530.74175517 + PAW double counting = 62104.64360063 -61500.13485296 + entropy T*S EENTRO = -0.04582272 + eigenvalues EBANDS = -4699.59724625 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1015.60175025 eV + + energy without entropy = -1015.55592753 energy(sigma->0) = -1015.57883889 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 25) --------------------------------------- + + + POTLOK: cpu time 0.3108: real time 0.3114 + SETDIJ: cpu time 3.6982: real time 3.6996 + EDDAV: cpu time 26.8164: real time 26.8365 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0786: real time 0.0786 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.9063: real time 30.9284 + + eigenvalue-minimisations : 2536 + total energy-change (2. order) : 0.1342130E+01 (-0.1061878E+02) + number of electron 761.9999953 magnetization -0.0000000 + augmentation part -15.6564860 magnetization 0.0103892 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54660.08666344 + -Hartree energ DENC = -11161.18271819 + -exchange EXHF = 2070.42934068 + -V(xc)+E(xc) XCENC = 1531.00288052 + PAW double counting = 62113.69973587 -61509.42204228 + entropy T*S EENTRO = -0.00354474 + eigenvalues EBANDS = -4692.80956654 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.25962013 eV + + energy without entropy = -1014.25607539 energy(sigma->0) = -1014.25784776 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 26) --------------------------------------- + + + POTLOK: cpu time 0.2794: real time 0.2965 + SETDIJ: cpu time 3.6977: real time 3.6991 + EDDAV: cpu time 26.9468: real time 26.9656 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0785: real time 0.0785 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.0050: real time 31.0424 + + eigenvalue-minimisations : 2648 + total energy-change (2. order) :-0.1081773E+01 (-0.7391406E+01) + number of electron 761.9999953 magnetization 0.0000001 + augmentation part -15.4754512 magnetization 0.0094098 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54660.08666344 + -Hartree energ DENC = -11157.55287887 + -exchange EXHF = 2070.07741492 + -V(xc)+E(xc) XCENC = 1531.04590584 + PAW double counting = 62111.93596180 -61507.33437939 + entropy T*S EENTRO = -0.03352025 + eigenvalues EBANDS = -4697.50619126 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1015.34139265 eV + + energy without entropy = -1015.30787240 energy(sigma->0) = -1015.32463253 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 27) --------------------------------------- + + + POTLOK: cpu time 0.2806: real time 0.2948 + SETDIJ: cpu time 3.6938: real time 3.6953 + EDDAV: cpu time 26.6478: real time 26.6668 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0809: real time 0.0809 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.7057: real time 30.7404 + + eigenvalue-minimisations : 2352 + total energy-change (2. order) : 0.1607336E+01 (-0.1187577E+02) + number of electron 761.9999954 magnetization -0.0000000 + augmentation part -15.5897106 magnetization -0.0227515 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54660.08666344 + -Hartree energ DENC = -11159.97020413 + -exchange EXHF = 2070.10147665 + -V(xc)+E(xc) XCENC = 1530.94280827 + PAW double counting = 62113.29542812 -61509.47479063 + entropy T*S EENTRO = -0.03342548 + eigenvalues EBANDS = -4692.62164447 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.73405712 eV + + energy without entropy = -1013.70063164 energy(sigma->0) = -1013.71734438 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 28) --------------------------------------- + + + POTLOK: cpu time 0.2808: real time 0.2960 + SETDIJ: cpu time 3.6972: real time 3.6990 + EDDAV: cpu time 27.5517: real time 27.5714 + DOS: cpu time 0.0017: real time 0.0016 + CHARGE: cpu time 0.0787: real time 0.0787 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.6108: real time 31.6475 + + eigenvalue-minimisations : 2744 + total energy-change (2. order) :-0.1936548E+01 (-0.5536501E+01) + number of electron 761.9999953 magnetization 0.0000000 + augmentation part -15.5990839 magnetization -0.0082595 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54660.08666344 + -Hartree energ DENC = -11155.22881437 + -exchange EXHF = 2068.22451706 + -V(xc)+E(xc) XCENC = 1530.77965330 + PAW double counting = 62104.90087329 -61500.25795755 + entropy T*S EENTRO = -0.05354346 + eigenvalues EBANDS = -4698.06162807 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1015.67060524 eV + + energy without entropy = -1015.61706178 energy(sigma->0) = -1015.64383351 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 29) --------------------------------------- + + + POTLOK: cpu time 0.2967: real time 0.2968 + SETDIJ: cpu time 3.7067: real time 3.7084 + EDDAV: cpu time 26.7171: real time 26.7339 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0783: real time 0.0783 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.8013: real time 30.8200 + + eigenvalue-minimisations : 2448 + total energy-change (2. order) : 0.1344065E+01 (-0.1100551E+02) + number of electron 761.9999953 magnetization -0.0000000 + augmentation part -15.6001293 magnetization -0.0083119 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54660.08666344 + -Hartree energ DENC = -11161.30930867 + -exchange EXHF = 2070.34045141 + -V(xc)+E(xc) XCENC = 1530.99932182 + PAW double counting = 62114.79687085 -61510.50826243 + entropy T*S EENTRO = -0.00778550 + eigenvalues EBANDS = -4692.66412231 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.32654028 eV + + energy without entropy = -1014.31875477 energy(sigma->0) = -1014.32264753 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 30) --------------------------------------- + + + POTLOK: cpu time 0.2950: real time 0.2960 + SETDIJ: cpu time 3.7361: real time 3.7374 + EDDAV: cpu time 26.7756: real time 26.7941 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 30.8870: real time 30.9078 + + eigenvalue-minimisations : 2616 + total energy-change (2. order) :-0.1775392E+01 (-0.9314961E+01) + number of electron 761.9999953 magnetization 0.0000000 + augmentation part -15.3638876 magnetization 0.0030595 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54660.08666344 + -Hartree energ DENC = -11158.40850080 + -exchange EXHF = 2070.25698540 + -V(xc)+E(xc) XCENC = 1530.99603862 + PAW double counting = 62113.47073988 -61508.98168615 + entropy T*S EENTRO = -0.04575494 + eigenvalues EBANDS = -4697.41604920 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1016.10193264 eV + + energy without entropy = -1016.05617770 energy(sigma->0) = -1016.07905517 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 31) --------------------------------------- + + + POTLOK: cpu time 0.2807: real time 0.2940 + SETDIJ: cpu time 3.7020: real time 3.7034 + EDDAV: cpu time 26.7118: real time 26.7329 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0799: real time 0.0799 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.7769: real time 30.8127 + + eigenvalue-minimisations : 2456 + total energy-change (2. order) : 0.1308807E+01 (-0.1329296E+02) + number of electron 761.9999954 magnetization -0.0000000 + augmentation part -15.6060667 magnetization -0.0331409 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54660.08666344 + -Hartree energ DENC = -11160.43275952 + -exchange EXHF = 2069.25117915 + -V(xc)+E(xc) XCENC = 1530.87655353 + PAW double counting = 62117.65703038 -61514.21726531 + entropy T*S EENTRO = -0.04750560 + eigenvalues EBANDS = -4691.90665317 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.79312599 eV + + energy without entropy = -1014.74562039 energy(sigma->0) = -1014.76937319 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 32) --------------------------------------- + + + POTLOK: cpu time 0.2951: real time 0.2953 + SETDIJ: cpu time 3.6944: real time 3.6965 + EDDAV: cpu time 27.6947: real time 27.7148 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0781: real time 0.0781 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.7648: real time 31.7872 + + eigenvalue-minimisations : 2824 + total energy-change (2. order) :-0.4108526E+00 (-0.4594399E+01) + number of electron 761.9999954 magnetization 0.0000001 + augmentation part -15.6717634 magnetization -0.0248411 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54660.08666344 + -Hartree energ DENC = -11156.63671847 + -exchange EXHF = 2068.40793572 + -V(xc)+E(xc) XCENC = 1530.84827928 + PAW double counting = 62110.26267745 -61505.70909928 + entropy T*S EENTRO = -0.04110443 + eigenvalues EBANDS = -4696.36224339 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1015.20397857 eV + + energy without entropy = -1015.16287414 energy(sigma->0) = -1015.18342636 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 33) --------------------------------------- + + + POTLOK: cpu time 0.2781: real time 0.2951 + SETDIJ: cpu time 3.6999: real time 3.7017 + EDDAV: cpu time 26.8979: real time 26.9161 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.9555: real time 30.9927 + + eigenvalue-minimisations : 2472 + total energy-change (2. order) : 0.1608444E+01 (-0.1026843E+02) + number of electron 761.9999953 magnetization -0.0000000 + augmentation part -15.6798574 magnetization -0.1017596 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54660.08666344 + -Hartree energ DENC = -11162.92239707 + -exchange EXHF = 2071.08830139 + -V(xc)+E(xc) XCENC = 1531.11005096 + PAW double counting = 62119.32686971 -61514.83257867 + entropy T*S EENTRO = -0.01310601 + eigenvalues EBANDS = -4691.37896958 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.59553470 eV + + energy without entropy = -1013.58242870 energy(sigma->0) = -1013.58898170 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 34) --------------------------------------- + + + POTLOK: cpu time 0.2917: real time 0.2959 + SETDIJ: cpu time 3.7084: real time 3.7102 + EDDAV: cpu time 26.8472: real time 26.8640 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0783: real time 0.0783 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.9282: real time 30.9511 + + eigenvalue-minimisations : 2696 + total energy-change (2. order) :-0.2327322E+01 (-0.7482526E+01) + number of electron 761.9999953 magnetization -0.0000000 + augmentation part -15.4506483 magnetization -0.0201249 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54660.08666344 + -Hartree energ DENC = -11157.63298210 + -exchange EXHF = 2069.57845110 + -V(xc)+E(xc) XCENC = 1531.02296513 + PAW double counting = 62111.89538744 -61507.07178016 + entropy T*S EENTRO = -0.03580380 + eigenvalues EBANDS = -4697.70538918 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1015.92285702 eV + + energy without entropy = -1015.88705321 energy(sigma->0) = -1015.90495511 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 35) --------------------------------------- + + + POTLOK: cpu time 0.2954: real time 0.2956 + SETDIJ: cpu time 3.7041: real time 3.7059 + EDDAV: cpu time 26.4004: real time 26.4182 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0815: real time 0.0815 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.4838: real time 30.5037 + + eigenvalue-minimisations : 2400 + total energy-change (2. order) : 0.2096584E+01 (-0.1288473E+02) + number of electron 761.9999954 magnetization 0.0000000 + augmentation part -15.6642523 magnetization -0.0716137 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54660.08666344 + -Hartree energ DENC = -11159.93470877 + -exchange EXHF = 2069.91886086 + -V(xc)+E(xc) XCENC = 1530.91139818 + PAW double counting = 62114.42729586 -61510.59657044 + entropy T*S EENTRO = -0.02648804 + eigenvalues EBANDS = -4692.55235521 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.82627299 eV + + energy without entropy = -1013.79978495 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PSCENC = 4360.17209756 + Ewald energy TEWEN = -54660.08666344 + -Hartree energ DENC = -11154.33504156 + -exchange EXHF = 2068.52427639 + -V(xc)+E(xc) XCENC = 1530.78202356 + PAW double counting = 62105.94072293 -61501.19033275 + entropy T*S EENTRO = -0.05236887 + eigenvalues EBANDS = -4699.56817548 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1015.87260123 eV + + energy without entropy = -1015.82023236 energy(sigma->0) = -1015.84641679 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 16( 37) --------------------------------------- + + + POTLOK: cpu time 0.2964: real time 0.2965 + SETDIJ: cpu time 3.6964: real time 3.6981 + EDDAV: cpu time 26.9700: real time 26.9897 + DOS: cpu time 0.0016: real time 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+-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9740: real time 3.9759 + + +-------------------------------------------------------------------------------------------------------- + + + Conjugate gradient step on ions: + trial-energy change: -1.911034 1 .order -1.789025 -2.153742 -1.424308 + (g-gl).g = 0.242E+02 g.g = 0.258E+02 gl.gl = 0.991E+01 + g(Force) = 0.258E+02 g(Stress)= 0.000E+00 ortho =-0.616E+00 + gamma = 2.44428 + trial = 0.08865 + opt step = 0.26174 (harmonic = 0.26174) maximal distance =0.15981353 + next E = -1016.759035 (d E = -3.17959) + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0325: real time 0.0748 + FEWALD: cpu time 0.0060: real time 0.0062 + + real space projection operators: + total allocation : 64569.69 KBytes + max/ min on nodes : 4820.94 3675.19 + + ORTHCH: cpu time 0.2132: real time 0.2132 + LOOP+: cpu time 1308.6043: real time 1309.9344 + + +--------------------------------------- Ionic step 17 ------------------------------------------- + + + + +--------------------------------------- Iteration 17( 1) --------------------------------------- + + + POTLOK: cpu time 0.2718: real time 0.2718 + SETDIJ: cpu time 3.6975: real time 3.6993 + EDDAV: cpu time 27.0195: real time 27.0394 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0784: real time 0.0784 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.0696: real time 31.0915 + + eigenvalue-minimisations : 2472 + total energy-change (2. order) : 0.1164234E+02 (-0.8123988E+02) + number of electron 761.9999977 magnetization -0.0000000 + augmentation part -15.7020228 magnetization -0.1078818 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54783.77923361 + -Hartree energ DENC = -11044.98701832 + -exchange EXHF = 2067.82806857 + -V(xc)+E(xc) XCENC = 1530.48784384 + PAW double counting = 62119.14257012 -61514.86212719 + entropy T*S EENTRO = -0.02755321 + eigenvalues EBANDS = -4671.08189606 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1003.16638785 eV + + energy without entropy = -1003.13883464 energy(sigma->0) = -1003.15261125 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 2) --------------------------------------- + + + POTLOK: cpu time 0.2795: real time 0.2968 + SETDIJ: cpu time 3.6935: real time 3.6955 + EDDAV: cpu time 27.1329: real time 27.1514 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0009: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.1856: real time 31.2234 + + eigenvalue-minimisations : 2896 + total energy-change (2. order) :-0.1321280E+02 (-0.1260685E+02) + number of electron 761.9999991 magnetization 0.0000000 + augmentation part -15.6096165 magnetization -0.0243827 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54783.77923361 + -Hartree energ DENC = -11023.41621602 + -exchange EXHF = 2065.32424548 + -V(xc)+E(xc) XCENC = 1529.47880834 + PAW double counting = 62103.15291781 -61498.37509590 + entropy T*S EENTRO = -0.03209943 + eigenvalues EBANDS = -4702.84547440 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1016.37918974 eV + + energy without entropy = -1016.34709031 energy(sigma->0) = -1016.36314002 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 3) --------------------------------------- + + + POTLOK: cpu time 0.2858: real time 0.2962 + SETDIJ: cpu time 3.6920: real time 3.6932 + EDDAV: cpu time 26.7279: real time 26.7462 + DOS: cpu time 0.0016: real time 0.0015 + CHARGE: cpu time 0.0797: real time 0.0797 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 30.7879: real time 30.8179 + + eigenvalue-minimisations : 2552 + total energy-change (2. order) : 0.1316994E+01 (-0.1274799E+02) + number of electron 761.9999999 magnetization -0.0000000 + augmentation part -15.7647584 magnetization -0.0515311 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54783.77923361 + -Hartree energ DENC = -11034.81977157 + -exchange EXHF = 2071.07159322 + -V(xc)+E(xc) XCENC = 1530.08466415 + PAW double counting = 62035.76443056 -61431.69668531 + entropy T*S EENTRO = -0.01059914 + eigenvalues EBANDS = -4695.78955219 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1015.06219589 eV + + energy without entropy = -1015.05159676 energy(sigma->0) = -1015.05689632 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 4) --------------------------------------- + + + POTLOK: cpu time 0.2790: real time 0.2942 + SETDIJ: cpu time 3.7118: real time 3.7138 + EDDAV: cpu time 27.4558: real time 27.4760 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0785: real time 0.0785 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.5277: real time 31.5651 + + eigenvalue-minimisations : 2848 + total energy-change (2. order) :-0.1820368E+01 (-0.5018484E+01) + number of electron 762.0000004 magnetization 0.0000001 + augmentation part -15.5995909 magnetization -0.0022592 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54783.77923361 + -Hartree energ DENC = -11030.19696041 + -exchange EXHF = 2068.41244172 + -V(xc)+E(xc) XCENC = 1530.15596699 + PAW double counting = 61963.76429653 -61358.51220110 + entropy T*S EENTRO = -0.05494361 + eigenvalues EBANDS = -4700.78488818 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1016.88256367 eV + + energy without entropy = -1016.82762007 energy(sigma->0) = -1016.85509187 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 5) --------------------------------------- + + + POTLOK: cpu time 0.2795: real time 0.2950 + SETDIJ: cpu time 3.6955: real time 3.6975 + EDDAV: cpu time 27.2243: real time 27.2434 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0797: real time 0.0797 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.2815: real time 31.3181 + + eigenvalue-minimisations : 2656 + total energy-change (2. order) : 0.1762583E+01 (-0.8708933E+01) + number of electron 762.0000007 magnetization -0.0000001 + augmentation part -15.8904711 magnetization -0.0546778 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54783.77923361 + -Hartree energ DENC = -11035.22388040 + -exchange EXHF = 2068.63998482 + -V(xc)+E(xc) XCENC = 1530.23373020 + PAW double counting = 61924.40034335 -61319.58357966 + entropy T*S EENTRO = -0.04547517 + eigenvalues EBANDS = -4693.87482867 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1015.11998114 eV + + energy without entropy = -1015.07450597 energy(sigma->0) = -1015.09724355 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 6) --------------------------------------- + + + POTLOK: cpu time 0.3324: real time 0.3325 + SETDIJ: cpu time 3.6900: real time 3.6918 + EDDAV: cpu time 27.6822: real time 27.7006 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0773: real time 0.0773 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.7845: real time 31.8048 + + eigenvalue-minimisations : 2856 + total energy-change (2. order) :-0.1216789E+01 (-0.4197416E+01) + number of electron 762.0000009 magnetization 0.0000001 + augmentation part -15.6894044 magnetization -0.0100401 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54783.77923361 + -Hartree energ DENC = -11030.86033557 + -exchange EXHF = 2068.54208751 + -V(xc)+E(xc) XCENC = 1530.27949328 + PAW double counting = 61890.95693719 -61285.23040238 + entropy T*S EENTRO = -0.03522446 + eigenvalues EBANDS = -4700.32305024 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1016.33677029 eV + + energy without entropy = -1016.30154583 energy(sigma->0) = -1016.31915806 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 7) --------------------------------------- + + + POTLOK: cpu time 0.2787: real time 0.2953 + SETDIJ: cpu time 3.7815: real time 3.7833 + EDDAV: cpu time 26.7606: real time 26.7770 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0806: real time 0.0807 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.9040: real time 30.9388 + + eigenvalue-minimisations : 2464 + total energy-change (2. order) : 0.1640936E+01 (-0.9746368E+01) + number of electron 762.0000010 magnetization -0.0000000 + augmentation part -15.7843895 magnetization 0.0151002 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54783.77923361 + -Hartree energ DENC = -11034.43377170 + -exchange EXHF = 2069.58234281 + -V(xc)+E(xc) XCENC = 1530.31671601 + PAW double counting = 61880.26973732 -61275.32109998 + entropy T*S EENTRO = -0.03346087 + eigenvalues EBANDS = -4695.41002251 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.69583454 eV + + energy without entropy = -1014.66237366 energy(sigma->0) = -1014.67910410 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 8) --------------------------------------- + + + POTLOK: cpu time 0.2807: real time 0.2955 + SETDIJ: cpu time 3.6953: real time 3.6969 + EDDAV: cpu time 27.9225: real time 27.9405 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0784: real time 0.0784 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.9794: real time 32.0138 + + eigenvalue-minimisations : 2848 + total energy-change (2. order) :-0.2079992E+01 (-0.4599501E+01) + number of electron 762.0000011 magnetization 0.0000000 + augmentation part -15.6797260 magnetization -0.0058388 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54783.77923361 + -Hartree energ DENC = -11028.97978218 + -exchange EXHF = 2067.75249572 + -V(xc)+E(xc) XCENC = 1530.11517432 + PAW double counting = 61865.26883312 -61259.63638175 + entropy T*S EENTRO = -0.04803372 + eigenvalues EBANDS = -4701.58185627 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1016.77582638 eV + + energy without entropy = -1016.72779265 energy(sigma->0) = -1016.75180951 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 9) --------------------------------------- + + + POTLOK: cpu time 0.2774: real time 0.2936 + SETDIJ: cpu time 3.6931: real time 3.6948 + EDDAV: cpu time 27.2077: real time 27.2277 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0786: real time 0.0786 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.2591: real time 31.2971 + + eigenvalue-minimisations : 2648 + total energy-change (2. order) : 0.1817593E+01 (-0.7520465E+01) + number of electron 762.0000011 magnetization -0.0000000 + augmentation part -15.9141832 magnetization -0.0073269 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54783.77923361 + -Hartree energ DENC = -11033.59702315 + -exchange EXHF = 2068.85607782 + -V(xc)+E(xc) XCENC = 1530.21211352 + PAW double counting = 61862.73522288 -61257.50316031 + entropy T*S EENTRO = -0.03670407 + eigenvalues EBANDS = -4695.95848491 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.95823384 eV + + energy without entropy = -1014.92152977 energy(sigma->0) = -1014.93988180 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 10) --------------------------------------- + + + POTLOK: cpu time 0.2798: real time 0.2964 + SETDIJ: cpu time 3.6960: real time 3.6979 + EDDAV: cpu time 27.4338: real time 27.4533 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0783: real time 0.0783 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 31.4906: real time 31.5287 + + eigenvalue-minimisations : 2792 + total energy-change (2. order) :-0.1462802E+01 (-0.4124658E+01) + number of electron 762.0000012 magnetization 0.0000000 + augmentation part -15.7096377 magnetization -0.0083500 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54783.77923361 + -Hartree energ DENC = -11030.89118970 + -exchange EXHF = 2069.20333600 + -V(xc)+E(xc) XCENC = 1530.37940345 + PAW double counting = 61853.40127974 -61247.39650508 + entropy T*S EENTRO = -0.01381123 + eigenvalues EBANDS = -4701.43727357 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1016.42103600 eV + + energy without entropy = -1016.40722477 energy(sigma->0) = -1016.41413039 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 11) --------------------------------------- + + + POTLOK: cpu time 0.2934: real time 0.2935 + SETDIJ: cpu time 3.6901: real time 3.6920 + EDDAV: cpu time 26.5250: real time 26.5444 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0798: real time 0.0798 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.5909: real time 30.6123 + + eigenvalue-minimisations : 2456 + total energy-change (2. order) : 0.1802100E+01 (-0.1022179E+02) + number of electron 762.0000012 magnetization -0.0000000 + augmentation part -15.8169204 magnetization -0.0149313 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54783.77923361 + -Hartree energ DENC = -11035.07847387 + -exchange EXHF = 2070.71318724 + -V(xc)+E(xc) XCENC = 1530.35553521 + PAW double counting = 61855.63556123 -61250.74918384 + entropy T*S EENTRO = -0.02334969 + eigenvalues EBANDS = -4695.80593625 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.61893559 eV + + energy without entropy = -1014.59558589 energy(sigma->0) = -1014.60726074 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 12) --------------------------------------- + + + POTLOK: cpu time 0.2793: real time 0.2953 + SETDIJ: cpu time 3.6924: real time 3.6945 + EDDAV: cpu time 27.4539: real time 27.4739 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0784: real time 0.0784 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.5064: real time 31.5444 + + eigenvalue-minimisations : 2792 + total energy-change (2. order) :-0.2238109E+01 (-0.4343530E+01) + number of electron 762.0000012 magnetization 0.0000000 + augmentation part -15.6693943 magnetization -0.0044508 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54783.77923361 + -Hartree energ DENC = -11027.86986393 + -exchange EXHF = 2067.59547305 + -V(xc)+E(xc) XCENC = 1530.09026058 + PAW double counting = 61846.17499323 -61240.37131620 + entropy T*S EENTRO = -0.05955332 + eigenvalues EBANDS = -4702.75076189 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1016.85704410 eV + + energy without entropy = -1016.79749077 energy(sigma->0) = -1016.82726744 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 13) --------------------------------------- + + + POTLOK: cpu time 0.2952: real time 0.2954 + SETDIJ: cpu time 3.6964: real time 3.6981 + EDDAV: cpu time 27.0439: real time 27.0614 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0801: real time 0.0801 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.1180: real time 31.1375 + + eigenvalue-minimisations : 2536 + total energy-change (2. order) : 0.1827373E+01 (-0.7383527E+01) + number of electron 762.0000012 magnetization -0.0000000 + augmentation part -15.9469497 magnetization -0.0312492 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54783.77923361 + -Hartree energ DENC = -11033.02730717 + -exchange EXHF = 2068.55600937 + -V(xc)+E(xc) XCENC = 1530.17255077 + PAW double counting = 61850.99164028 -61245.59723624 + entropy T*S EENTRO = -0.03840004 + eigenvalues EBANDS = -4696.42065247 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1015.02967111 eV + + energy without entropy = -1014.99127107 energy(sigma->0) = -1015.01047109 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 14) --------------------------------------- + + + POTLOK: cpu time 0.2800: real time 0.2953 + SETDIJ: cpu time 3.7063: real time 3.7079 + EDDAV: cpu time 27.5741: real time 27.5918 + DOS: cpu time 0.0019: real time 0.0019 + CHARGE: cpu time 0.0782: real time 0.0787 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.6413: real time 31.6765 + + eigenvalue-minimisations : 2760 + total energy-change (2. order) :-0.8566635E+00 (-0.3357166E+01) + number of electron 762.0000012 magnetization 0.0000000 + augmentation part -15.7145540 magnetization -0.0233565 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54783.77923361 + -Hartree energ DENC = -11031.39016811 + -exchange EXHF = 2069.58652127 + -V(xc)+E(xc) XCENC = 1530.50629149 + PAW double counting = 61849.72562813 -61243.52232724 + entropy T*S EENTRO = -0.03421786 + eigenvalues EBANDS = -4701.09178664 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1015.88633456 eV + + energy without entropy = -1015.85211670 energy(sigma->0) = -1015.86922563 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 15) --------------------------------------- + + + POTLOK: cpu time 0.2787: real time 0.2964 + SETDIJ: cpu time 3.7021: real time 3.7039 + EDDAV: cpu time 26.5488: real time 26.5681 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0805: real time 0.0805 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.6128: real time 30.6517 + + eigenvalue-minimisations : 2464 + total energy-change (2. order) : 0.8191686E+00 (-0.1161421E+02) + number of electron 762.0000012 magnetization -0.0000000 + augmentation part -15.7916509 magnetization 0.0157728 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54783.77923361 + -Hartree energ DENC = -11035.66940146 + -exchange EXHF = 2070.08656279 + -V(xc)+E(xc) XCENC = 1530.40007929 + PAW double counting = 61854.94984064 -61249.89348377 + entropy T*S EENTRO = -0.03277505 + eigenvalues EBANDS = -4695.24171273 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1015.06716591 eV + + energy without entropy = -1015.03439086 energy(sigma->0) = -1015.05077839 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 16) --------------------------------------- + + + POTLOK: cpu time 0.2794: real time 0.2945 + SETDIJ: cpu time 3.7183: real time 3.7197 + EDDAV: cpu time 27.8697: real time 27.8889 + DOS: cpu time 0.0016: real time 0.0015 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.9475: real time 31.9832 + + eigenvalue-minimisations : 2816 + total energy-change (2. order) :-0.2112067E+01 (-0.4948695E+01) + number of electron 762.0000012 magnetization 0.0000001 + augmentation part -15.6356066 magnetization -0.0050467 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54783.77923361 + -Hartree energ DENC = -11028.67083478 + -exchange EXHF = 2067.54590640 + -V(xc)+E(xc) XCENC = 1530.10473966 + PAW double counting = 61849.84519671 -61244.07575099 + entropy T*S EENTRO = -0.03933067 + eigenvalues EBANDS = -4702.22288363 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.17923290 eV + + energy without entropy = -1017.13990224 energy(sigma->0) = -1017.15956757 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 17) --------------------------------------- + + + POTLOK: cpu time 0.2813: real time 0.2950 + SETDIJ: cpu time 3.6962: real time 3.6984 + EDDAV: cpu time 27.1887: real time 27.2072 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0802: real time 0.0802 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.2489: real time 31.2833 + + eigenvalue-minimisations : 2584 + total energy-change (2. order) : 0.2701723E+01 (-0.6348476E+01) + number of electron 762.0000012 magnetization -0.0000001 + augmentation part -15.9114236 magnetization -0.0448078 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54783.77923361 + -Hartree energ DENC = -11032.36013001 + -exchange EXHF = 2068.74836489 + -V(xc)+E(xc) XCENC = 1530.14388486 + PAW double counting = 61855.24374977 -61249.86506309 + entropy T*S EENTRO = -0.04025333 + eigenvalues EBANDS = -4696.68178783 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.47751034 eV + + energy without entropy = -1014.43725701 energy(sigma->0) = -1014.45738367 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 18) --------------------------------------- + + + POTLOK: cpu time 0.2959: real time 0.2967 + SETDIJ: cpu time 3.6991: real time 3.7004 + EDDAV: cpu time 27.7704: real time 27.7879 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 31.8454: real time 31.8650 + + eigenvalue-minimisations : 2880 + total energy-change (2. order) :-0.1244346E+01 (-0.2671118E+01) + number of electron 762.0000012 magnetization 0.0000000 + augmentation part -15.7460659 magnetization -0.0294246 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54783.77923361 + -Hartree energ DENC = -11032.80624348 + -exchange EXHF = 2069.82520656 + -V(xc)+E(xc) XCENC = 1530.65176007 + PAW double counting = 61856.55156800 -61250.41990609 + entropy T*S EENTRO = -0.00496765 + eigenvalues EBANDS = -4699.85299816 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1015.72185637 eV + + energy without entropy = -1015.71688872 energy(sigma->0) = -1015.71937254 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 19) --------------------------------------- + + + POTLOK: cpu time 0.2818: real time 0.2969 + SETDIJ: cpu time 3.7038: real time 3.7054 + EDDAV: cpu time 26.9445: real time 26.9627 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0801: real time 0.0801 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.0129: real time 31.0478 + + eigenvalue-minimisations : 2480 + total energy-change (2. order) : 0.1807541E+01 (-0.9824828E+01) + number of electron 762.0000012 magnetization -0.0000000 + augmentation part -15.7148061 magnetization 0.0141167 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54783.77923361 + -Hartree energ DENC = -11036.85685123 + -exchange EXHF = 2071.29404076 + -V(xc)+E(xc) XCENC = 1530.48737782 + PAW double counting = 61859.83429476 -61254.72895585 + entropy T*S EENTRO = -0.04656052 + eigenvalues EBANDS = -4694.23138600 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.91431585 eV + + energy without entropy = -1013.86775534 energy(sigma->0) = -1013.89103559 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 20) --------------------------------------- + + + POTLOK: cpu time 0.2822: real time 0.2963 + SETDIJ: cpu time 3.6992: real time 3.7006 + EDDAV: cpu time 27.8237: real time 27.8432 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.8854: real time 31.9205 + + eigenvalue-minimisations : 2968 + total energy-change (2. order) :-0.4104720E+01 (-0.6458890E+01) + number of electron 762.0000012 magnetization -0.0000001 + augmentation part -15.5757282 magnetization -0.0124790 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54783.77923361 + -Hartree energ DENC = -11030.83813041 + -exchange EXHF = 2067.43564527 + -V(xc)+E(xc) XCENC = 1530.16420817 + PAW double counting = 61857.52152265 -61251.92665736 + entropy T*S EENTRO = -0.03028934 + eigenvalues EBANDS = -4700.67905932 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.01903596 eV + + energy without entropy = -1017.98874662 energy(sigma->0) = -1018.00389129 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 21) --------------------------------------- + + + POTLOK: cpu time 0.2801: real time 0.2957 + SETDIJ: cpu time 3.7332: real time 3.7345 + EDDAV: cpu time 27.1828: real time 27.2014 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0791: real time 0.0791 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.2775: real time 31.3130 + + eigenvalue-minimisations : 2712 + total energy-change (2. order) : 0.5065684E+01 (-0.3105105E+01) + number of electron 762.0000012 magnetization -0.0000000 + augmentation part -15.8497674 magnetization -0.0694878 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54783.77923361 + -Hartree energ DENC = -11030.56893070 + -exchange EXHF = 2069.07018018 + -V(xc)+E(xc) XCENC = 1530.55196947 + PAW double counting = 61858.59058930 -61253.36715427 + entropy T*S EENTRO = -0.02235100 + eigenvalues EBANDS = -4697.54137963 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1012.95335226 eV + + energy without entropy = -1012.93100126 energy(sigma->0) = -1012.94217676 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 22) --------------------------------------- + + + POTLOK: cpu time 0.2926: real time 0.2966 + SETDIJ: cpu time 3.7035: real time 3.7053 + EDDAV: cpu time 28.0604: real time 28.0782 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.1366: real time 32.1602 + + eigenvalue-minimisations : 3104 + total energy-change (2. order) :-0.3965029E+01 (-0.4234971E+01) + number of electron 762.0000012 magnetization 0.0000000 + augmentation part -15.7633685 magnetization -0.0370171 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54783.77923361 + -Hartree energ DENC = -11031.52519547 + -exchange EXHF = 2069.61379873 + -V(xc)+E(xc) XCENC = 1530.40487971 + PAW double counting = 61861.35817699 -61255.44038943 + entropy T*S EENTRO = -0.05283991 + eigenvalues EBANDS = -4701.61053627 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1016.91838126 eV + + energy without entropy = -1016.86554135 energy(sigma->0) = -1016.89196130 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 23) --------------------------------------- + + + POTLOK: cpu time 0.2961: real time 0.2962 + SETDIJ: cpu time 3.6905: real time 3.6924 + EDDAV: cpu time 27.1837: real time 27.2019 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0793: real time 0.0793 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.2520: real time 31.2722 + + eigenvalue-minimisations : 2600 + total energy-change (2. order) : 0.1681739E+01 (-0.1295259E+02) + number of electron 762.0000012 magnetization -0.0000000 + augmentation part -15.7158855 magnetization -0.0133001 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54783.77923361 + -Hartree energ DENC = -11037.96061727 + -exchange EXHF = 2070.28992261 + -V(xc)+E(xc) XCENC = 1530.48388006 + PAW double counting = 61861.04372327 -61256.08154969 + entropy T*S EENTRO = -0.06109935 + eigenvalues EBANDS = -4693.28462601 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1015.23664199 eV + + energy without entropy = -1015.17554265 energy(sigma->0) = -1015.20609232 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 24) --------------------------------------- + + + POTLOK: cpu time 0.2780: real time 0.2948 + SETDIJ: cpu time 3.6957: real time 3.6975 + EDDAV: cpu time 27.6022: real time 27.6207 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0781: real time 0.0781 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.6565: real time 31.6936 + + eigenvalue-minimisations : 2944 + total energy-change (2. order) :-0.2687045E+01 (-0.6473155E+01) + number of electron 762.0000012 magnetization -0.0000000 + augmentation part -15.6620176 magnetization -0.0265615 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54783.77923361 + -Hartree energ DENC = -11032.47009230 + -exchange EXHF = 2067.09989909 + -V(xc)+E(xc) XCENC = 1530.15739106 + PAW double counting = 61853.60856460 -61248.06704582 + entropy T*S EENTRO = -0.02842053 + eigenvalues EBANDS = -4698.55770728 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.92368679 eV + + energy without entropy = -1017.89526626 energy(sigma->0) = -1017.90947652 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 25) --------------------------------------- + + + POTLOK: cpu time 0.2940: real time 0.2941 + SETDIJ: cpu time 3.7069: real time 3.7088 + EDDAV: cpu time 27.0491: real time 27.0670 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0809: real time 0.0809 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.1333: real time 31.1532 + + eigenvalue-minimisations : 2680 + total energy-change (2. order) : 0.4580002E+01 (-0.5289548E+01) + number of electron 762.0000012 magnetization -0.0000000 + augmentation part -15.8263679 magnetization -0.0302732 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54783.77923361 + -Hartree energ DENC = -11032.63893152 + -exchange EXHF = 2069.12211672 + -V(xc)+E(xc) XCENC = 1530.33117958 + PAW double counting = 61858.89544427 -61253.53808055 + entropy T*S EENTRO = -0.06627208 + eigenvalues EBANDS = -4695.78286572 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.34368491 eV + + energy without entropy = -1013.27741283 energy(sigma->0) = -1013.31054887 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 26) --------------------------------------- + + + POTLOK: cpu time 0.2780: real time 0.2957 + SETDIJ: cpu time 3.7023: real time 3.7043 + EDDAV: cpu time 28.2083: real time 28.2268 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.2687: real time 32.3070 + + eigenvalue-minimisations : 3032 + total energy-change (2. order) :-0.3241261E+01 (-0.3249029E+01) + number of electron 762.0000012 magnetization 0.0000000 + augmentation part -15.8638909 magnetization -0.0061734 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54783.77923361 + -Hartree energ DENC = -11034.67946934 + -exchange EXHF = 2068.21070775 + -V(xc)+E(xc) XCENC = 1530.29658664 + PAW double counting = 61858.20724497 -61252.20725925 + entropy T*S EENTRO = -0.01740163 + eigenvalues EBANDS = -4696.72907910 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1016.58494558 eV + + energy without entropy = -1016.56754395 energy(sigma->0) = -1016.57624476 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 27) --------------------------------------- + + + POTLOK: cpu time 0.2801: real time 0.2970 + SETDIJ: cpu time 3.7667: real time 3.7683 + EDDAV: cpu time 26.7629: real time 26.7784 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0799: real time 0.0799 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.8922: real time 30.9262 + + eigenvalue-minimisations : 2504 + total energy-change (2. order) : 0.3186898E+01 (-0.1061252E+02) + number of electron 762.0000012 magnetization -0.0000000 + augmentation part -15.6948671 magnetization -0.0004260 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54783.77923361 + -Hartree energ DENC = -11039.42661339 + -exchange EXHF = 2071.97353563 + -V(xc)+E(xc) XCENC = 1530.56335834 + PAW double counting = 61868.17155398 -61262.88920922 + entropy T*S EENTRO = -0.07189368 + eigenvalues EBANDS = -4692.05250316 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.39804710 eV + + energy without entropy = -1013.32615342 energy(sigma->0) = -1013.36210026 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 28) --------------------------------------- + + + POTLOK: cpu time 0.2808: real time 0.2954 + SETDIJ: cpu time 3.7031: real time 3.7048 + EDDAV: cpu time 27.8442: real time 27.8632 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.9077: real time 31.9430 + + eigenvalue-minimisations : 2824 + total energy-change (2. order) :-0.5002157E+01 (-0.4742111E+01) + number of electron 762.0000012 magnetization 0.0000000 + augmentation part -15.6515233 magnetization -0.0177820 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54783.77923361 + -Hartree energ DENC = -11035.70390456 + -exchange EXHF = 2066.82241554 + -V(xc)+E(xc) XCENC = 1530.17925047 + PAW double counting = 61858.64051468 -61252.96230325 + entropy T*S EENTRO = -0.00040394 + eigenvalues EBANDS = -4695.70949739 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.40020406 eV + + energy without entropy = -1018.39980012 energy(sigma->0) = -1018.40000209 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 29) --------------------------------------- + + + POTLOK: cpu time 0.2956: real time 0.2957 + SETDIJ: cpu time 3.6890: real time 3.6908 + EDDAV: cpu time 26.6356: real time 26.6555 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0798: real time 0.0798 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.7024: real time 30.7243 + + eigenvalue-minimisations : 2520 + total energy-change (2. order) : 0.3187771E+01 (-0.1528245E+02) + number of electron 762.0000012 magnetization -0.0000000 + augmentation part -15.5687643 magnetization -0.0100635 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54783.77923361 + -Hartree energ DENC = -11035.06192697 + -exchange EXHF = 2071.51252893 + -V(xc)+E(xc) XCENC = 1530.32553210 + PAW double counting = 61872.54781398 -61268.26098694 + entropy T*S EENTRO = -0.06465033 + eigenvalues EBANDS = -4696.54446809 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1015.21243292 eV + + energy without entropy = -1015.14778259 energy(sigma->0) = -1015.18010776 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 30) --------------------------------------- + + + POTLOK: cpu time 0.2971: real time 0.2973 + SETDIJ: cpu time 3.7013: real time 3.7032 + EDDAV: cpu time 27.9739: real time 27.9921 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.0523: real time 32.0726 + + eigenvalue-minimisations : 2856 + total energy-change (2. order) :-0.2040280E+01 (-0.3208603E+01) + number of electron 762.0000012 magnetization 0.0000001 + augmentation part -15.8387095 magnetization -0.0008840 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54783.77923361 + -Hartree energ DENC = -11034.28446476 + -exchange EXHF = 2067.02315377 + -V(xc)+E(xc) XCENC = 1530.16812231 + PAW double counting = 61854.05798485 -61248.97409078 + entropy T*S EENTRO = -0.04474149 + eigenvalues EBANDS = -4695.53240110 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.25271281 eV + + energy without entropy = -1017.20797132 energy(sigma->0) = -1017.23034207 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 31) --------------------------------------- + + + POTLOK: cpu time 0.2797: real time 0.2959 + SETDIJ: cpu time 3.6896: real time 3.6915 + EDDAV: cpu time 26.6498: real time 26.6689 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0798: real time 0.0798 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.7015: real time 30.7387 + + eigenvalue-minimisations : 2504 + total energy-change (2. order) : 0.2470740E+01 (-0.1217503E+02) + number of electron 762.0000012 magnetization -0.0000000 + augmentation part -15.8137606 magnetization -0.0111836 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54783.77923361 + -Hartree energ DENC = -11040.15969708 + -exchange EXHF = 2070.94220679 + -V(xc)+E(xc) XCENC = 1530.50913087 + PAW double counting = 61864.41591186 -61259.72194669 + entropy T*S EENTRO = -0.05132948 + eigenvalues EBANDS = -4691.04997363 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.78197297 eV + + energy without entropy = -1014.73064349 energy(sigma->0) = -1014.75630823 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 32) --------------------------------------- + + + POTLOK: cpu time 0.2941: real time 0.2943 + SETDIJ: cpu time 3.7105: real time 3.7123 + EDDAV: cpu time 27.7108: real time 27.7295 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.7952: real time 31.8159 + + eigenvalue-minimisations : 2976 + total energy-change (2. order) :-0.3130478E+01 (-0.4628587E+01) + number of electron 762.0000012 magnetization 0.0000000 + augmentation part -15.6088936 magnetization -0.0089381 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54783.77923361 + -Hartree energ DENC = -11036.49011292 + -exchange EXHF = 2067.88699192 + -V(xc)+E(xc) XCENC = 1530.30974395 + PAW double counting = 61851.53666998 -61245.94698984 + entropy T*S EENTRO = -0.00349445 + eigenvalues EBANDS = -4695.53898421 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.91245118 eV + + energy without entropy = -1017.90895673 energy(sigma->0) = -1017.91070396 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 33) --------------------------------------- + + + POTLOK: cpu time 0.2805: real time 0.2950 + SETDIJ: cpu time 3.6958: real time 3.6972 + EDDAV: cpu time 26.7356: real time 26.7531 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0805: real time 0.0805 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.7949: real time 30.8283 + + eigenvalue-minimisations : 2560 + total energy-change (2. order) : 0.3827904E+01 (-0.1408362E+02) + number of electron 762.0000012 magnetization -0.0000000 + augmentation part -15.6327134 magnetization 0.0034216 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54783.77923361 + -Hartree energ DENC = -11034.73149723 + -exchange EXHF = 2070.65071748 + -V(xc)+E(xc) XCENC = 1530.29702249 + PAW double counting = 61861.34231964 -61257.12232266 + entropy T*S EENTRO = -0.07933492 + eigenvalues EBANDS = -4694.77517638 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.08454718 eV + + energy without entropy = -1014.00521227 energy(sigma->0) = -1014.04487973 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 34) --------------------------------------- + + + POTLOK: cpu time 0.2793: real time 0.2961 + SETDIJ: cpu time 3.6986: real time 3.7000 + EDDAV: cpu time 28.0236: real time 28.0438 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0786: real time 0.0786 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.0826: real time 32.1210 + + eigenvalue-minimisations : 2880 + total energy-change (2. order) :-0.3945239E+01 (-0.3804429E+01) + number of electron 762.0000012 magnetization 0.0000000 + augmentation part -15.7962151 magnetization 0.0052400 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54783.77923361 + -Hartree energ DENC = -11032.90727677 + -exchange EXHF = 2066.50021457 + -V(xc)+E(xc) XCENC = 1530.00491715 + PAW double counting = 61853.40490674 -61248.21565884 + entropy T*S EENTRO = -0.00825227 + eigenvalues EBANDS = -4697.14236116 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.02978619 eV + + energy without entropy = -1018.02153392 energy(sigma->0) = -1018.02566006 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 35) --------------------------------------- + + + POTLOK: cpu time 0.2951: real time 0.2956 + SETDIJ: cpu time 3.6929: real time 3.6943 + EDDAV: cpu time 26.5498: real time 26.5684 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0813: real time 0.0813 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.6217: real time 30.6421 + + eigenvalue-minimisations : 2504 + total energy-change (2. order) : 0.4223526E+01 (-0.1021256E+02) + number of electron 762.0000012 magnetization -0.0000000 + augmentation part -15.7802530 magnetization -0.0169077 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54783.77923361 + -Hartree energ DENC = -11039.36782857 + -exchange EXHF = 2071.81810409 + -V(xc)+E(xc) XCENC = 1530.40639609 + PAW double counting = 61864.94300651 -61260.31190685 + entropy T*S EENTRO = -0.06128617 + eigenvalues EBANDS = -4691.56646925 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.80625975 eV + + energy without entropy = -1013.74497358 energy(sigma->0) = -1013.77561667 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 17( 36) --------------------------------------- + + + POTLOK: cpu time 0.2787: real time 0.2951 + SETDIJ: cpu time 3.6966: real time 3.6984 + EDDAV: cpu time 27.6881: real time 27.7070 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0785: real time 0.0785 + MIXING: cpu time 0.0008: real time 0.0008 + 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26.9468: real time 26.9644 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0807: real time 0.0807 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.9869: real time 31.0065 + + eigenvalue-minimisations : 2672 + total energy-change (2. order) : 0.1550952E+01 (-0.6319283E+01) + number of electron 762.0000018 magnetization -0.0000001 + augmentation part -15.8059552 magnetization -0.0692062 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54797.63842238 + -Hartree energ DENC = -11019.88670588 + -exchange EXHF = 2069.49618277 + -V(xc)+E(xc) XCENC = 1530.47725586 + PAW double counting = 61849.52553796 -61244.07734968 + entropy T*S EENTRO = -0.07256639 + eigenvalues EBANDS = -4694.89409067 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1012.95720041 eV + + energy without entropy = -1012.88463402 energy(sigma->0) = -1012.92091722 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 2) --------------------------------------- + + + POTLOK: cpu time 0.2823: real time 0.2971 + SETDIJ: cpu time 3.7317: real time 3.7335 + EDDAV: cpu time 28.2554: real time 28.2737 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0787: real time 0.0787 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.3506: real time 32.3857 + + eigenvalue-minimisations : 2952 + total energy-change (2. order) :-0.3834577E+01 (-0.3022900E+01) + number of electron 762.0000021 magnetization 0.0000000 + augmentation part -15.9030953 magnetization -0.0152209 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54797.63842238 + -Hartree energ DENC = -11017.12731635 + -exchange EXHF = 2067.30712334 + -V(xc)+E(xc) XCENC = 1530.13816628 + PAW double counting = 61835.04047573 -61229.07305694 + entropy T*S EENTRO = -0.04288435 + eigenvalues EBANDS = -4699.50882093 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1016.79177759 eV + + energy without entropy = -1016.74889324 energy(sigma->0) = -1016.77033542 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 3) --------------------------------------- + + + POTLOK: cpu time 0.2800: real time 0.2952 + SETDIJ: cpu time 3.6978: real time 3.6996 + EDDAV: cpu time 26.5463: real time 26.5658 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0791: real time 0.0791 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.6058: real time 30.6422 + + eigenvalue-minimisations : 2528 + total energy-change (2. order) : 0.2380575E+01 (-0.1323823E+02) + number of electron 762.0000022 magnetization -0.0000000 + augmentation part -15.8452856 magnetization -0.0842880 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54797.63842238 + -Hartree energ DENC = -11023.92643684 + -exchange EXHF = 2071.24520072 + -V(xc)+E(xc) XCENC = 1530.42955178 + PAW double counting = 61842.33907335 -61237.20500229 + entropy T*S EENTRO = -0.02187954 + eigenvalues EBANDS = -4693.74624563 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.41120282 eV + + energy without entropy = -1014.38932328 energy(sigma->0) = -1014.40026305 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 4) --------------------------------------- + + + POTLOK: cpu time 0.2871: real time 0.2998 + SETDIJ: cpu time 3.7017: real time 3.7036 + EDDAV: cpu time 27.7200: real time 27.7387 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0782: real time 0.0782 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.7891: real time 31.8225 + + eigenvalue-minimisations : 2832 + total energy-change (2. order) :-0.3376441E+01 (-0.3553986E+01) + number of electron 762.0000024 magnetization -0.0000000 + augmentation part -15.8418722 magnetization -0.1046578 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54797.63842238 + -Hartree energ DENC = -11016.43911427 + -exchange EXHF = 2067.50721676 + -V(xc)+E(xc) XCENC = 1530.17953769 + PAW double counting = 61826.39568673 -61220.40157613 + entropy T*S EENTRO = -0.00104732 + eigenvalues EBANDS = -4701.50288302 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.78764392 eV + + energy without entropy = -1017.78659660 energy(sigma->0) = -1017.78712026 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 5) --------------------------------------- + + + POTLOK: cpu time 0.2800: real time 0.2947 + SETDIJ: cpu time 3.6979: real time 3.6991 + EDDAV: cpu time 26.7694: real time 26.7877 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0793: real time 0.0793 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.8291: real time 30.8634 + + eigenvalue-minimisations : 2664 + total energy-change (2. order) : 0.4591723E+01 (-0.2854001E+01) + number of electron 762.0000024 magnetization -0.0000001 + augmentation part -15.9146555 magnetization -0.0683463 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54797.63842238 + -Hartree energ DENC = -11014.68328025 + -exchange EXHF = 2070.84259139 + -V(xc)+E(xc) XCENC = 1530.70179234 + PAW double counting = 61821.73831406 -61215.94369126 + entropy T*S EENTRO = -0.02932017 + eigenvalues EBANDS = -4702.29686230 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.19592057 eV + + energy without entropy = -1013.16660040 energy(sigma->0) = -1013.18126048 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 6) --------------------------------------- + + + POTLOK: cpu time 0.2949: real time 0.2955 + SETDIJ: cpu time 3.6952: real time 3.6965 + EDDAV: cpu time 27.5321: real time 27.5511 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0779: real time 0.0779 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.6026: real time 31.6234 + + eigenvalue-minimisations : 2936 + total energy-change (2. order) :-0.2794390E+01 (-0.1597155E+01) + number of electron 762.0000025 magnetization 0.0000000 + augmentation part -15.8502088 magnetization -0.0375695 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54797.63842238 + -Hartree energ DENC = -11014.96461032 + -exchange EXHF = 2069.43681284 + -V(xc)+E(xc) XCENC = 1530.42937510 + PAW double counting = 61810.33482419 -61204.07755121 + entropy T*S EENTRO = -0.04054270 + eigenvalues EBANDS = -4703.58315373 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1015.99031021 eV + + energy without entropy = -1015.94976751 energy(sigma->0) = -1015.97003886 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 7) --------------------------------------- + + + POTLOK: cpu time 0.2802: real time 0.2970 + SETDIJ: cpu time 3.6992: real time 3.7011 + EDDAV: cpu time 26.5943: real time 26.6128 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0798: real time 0.0798 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.6560: real time 30.6933 + + eigenvalue-minimisations : 2536 + total energy-change (2. order) : 0.1396701E+01 (-0.1152589E+02) + number of electron 762.0000025 magnetization -0.0000000 + augmentation part -15.8235628 magnetization -0.0282271 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54797.63842238 + -Hartree energ DENC = -11021.76662972 + -exchange EXHF = 2070.37559874 + -V(xc)+E(xc) XCENC = 1530.36938810 + PAW double counting = 61816.87096232 -61211.40907384 + entropy T*S EENTRO = -0.05524855 + eigenvalues EBANDS = -4695.45314221 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.59360954 eV + + energy without entropy = -1014.53836099 energy(sigma->0) = -1014.56598526 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 8) --------------------------------------- + + + POTLOK: cpu time 0.2817: real time 0.2962 + SETDIJ: cpu time 3.6985: real time 3.7004 + EDDAV: cpu time 28.0298: real time 28.0486 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.0904: real time 32.1257 + + eigenvalue-minimisations : 2984 + total energy-change (2. order) :-0.3164332E+01 (-0.3642606E+01) + number of electron 762.0000026 magnetization 0.0000000 + augmentation part -15.8261002 magnetization -0.0539050 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54797.63842238 + -Hartree energ DENC = -11020.79564116 + -exchange EXHF = 2067.42960495 + -V(xc)+E(xc) XCENC = 1530.10277760 + PAW double counting = 61817.54778362 -61211.41915427 + entropy T*S EENTRO = -0.03490793 + eigenvalues EBANDS = -4697.06294025 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.75794182 eV + + energy without entropy = -1017.72303389 energy(sigma->0) = -1017.74048785 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 9) --------------------------------------- + + + POTLOK: cpu time 0.2817: real time 0.2953 + SETDIJ: cpu time 3.6991: real time 3.7012 + EDDAV: cpu time 26.8185: real time 26.8364 + DOS: cpu time 0.0017: real time 0.0016 + CHARGE: cpu time 0.0810: real time 0.0810 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.8828: real time 30.9163 + + eigenvalue-minimisations : 2560 + total energy-change (2. order) : 0.4214020E+01 (-0.7676896E+01) + number of electron 762.0000026 magnetization -0.0000000 + augmentation part -15.8534829 magnetization -0.0336860 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54797.63842238 + -Hartree energ DENC = -11020.84284038 + -exchange EXHF = 2070.16789418 + -V(xc)+E(xc) XCENC = 1530.34110419 + PAW double counting = 61824.23843524 -61218.38272503 + entropy T*S EENTRO = -0.06767200 + eigenvalues EBANDS = -4695.47265413 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.54392230 eV + + energy without entropy = -1013.47625030 energy(sigma->0) = -1013.51008630 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 10) --------------------------------------- + + + POTLOK: cpu time 0.2808: real time 0.2943 + SETDIJ: cpu time 3.7039: real time 3.7057 + EDDAV: cpu time 28.1582: real time 28.1764 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0804: real time 0.0804 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.2258: real time 32.2592 + + eigenvalue-minimisations : 2952 + total energy-change (2. order) :-0.3409566E+01 (-0.3176147E+01) + number of electron 762.0000026 magnetization 0.0000000 + augmentation part -15.8905521 magnetization -0.0272336 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54797.63842238 + -Hartree energ DENC = -11021.02024790 + -exchange EXHF = 2067.74035647 + -V(xc)+E(xc) XCENC = 1530.16575125 + PAW double counting = 61823.70480359 -61217.37416275 + entropy T*S EENTRO = -0.03069024 + eigenvalues EBANDS = -4696.61383390 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1016.95348786 eV + + energy without entropy = -1016.92279762 energy(sigma->0) = -1016.93814274 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 11) --------------------------------------- + + + POTLOK: cpu time 0.2941: real time 0.2942 + SETDIJ: cpu time 3.7082: real time 3.7101 + EDDAV: cpu time 26.5652: real time 26.5829 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0797: real time 0.0797 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.6498: real time 30.6695 + + eigenvalue-minimisations : 2504 + total energy-change (2. order) : 0.2905153E+01 (-0.1145374E+02) + number of electron 762.0000026 magnetization 0.0000000 + augmentation part -15.8435680 magnetization -0.0160766 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54797.63842238 + -Hartree energ DENC = -11025.65317882 + -exchange EXHF = 2071.18090261 + -V(xc)+E(xc) XCENC = 1530.41920126 + PAW double counting = 61834.10201876 -61228.64398354 + entropy T*S EENTRO = -0.03551710 + eigenvalues EBANDS = -4691.89231335 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.04833456 eV + + energy without entropy = -1014.01281746 energy(sigma->0) = -1014.03057601 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 12) --------------------------------------- + + + POTLOK: cpu time 0.2800: real time 0.2959 + SETDIJ: cpu time 3.7134: real time 3.7152 + EDDAV: cpu time 27.8126: real time 27.8304 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0781: real time 0.0785 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.8864: real time 31.9223 + + eigenvalue-minimisations : 2984 + total energy-change (2. order) :-0.4292731E+01 (-0.8432685E+01) + number of electron 762.0000026 magnetization 0.0000000 + augmentation part -15.5912512 magnetization 0.0271069 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54797.63842238 + -Hartree energ DENC = -11018.12361855 + -exchange EXHF = 2068.13576414 + -V(xc)+E(xc) XCENC = 1530.18246840 + PAW double counting = 61828.35075803 -61222.51253399 + entropy T*S EENTRO = -0.04385049 + eigenvalues EBANDS = -4700.80458902 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.34106587 eV + + energy without entropy = -1018.29721538 energy(sigma->0) = -1018.31914063 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 13) --------------------------------------- + + + POTLOK: cpu time 0.2952: real time 0.2953 + SETDIJ: cpu time 3.7078: real time 3.7096 + EDDAV: cpu time 26.8820: real time 26.9002 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0798: real time 0.0802 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.9674: real time 30.9879 + + eigenvalue-minimisations : 2592 + total energy-change (2. order) : 0.3135249E+01 (-0.9183070E+01) + number of electron 762.0000025 magnetization 0.0000000 + augmentation part -15.7751559 magnetization 0.0026727 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54797.63842238 + -Hartree energ DENC = -11016.53315864 + -exchange EXHF = 2067.98400957 + -V(xc)+E(xc) XCENC = 1530.05524078 + PAW double counting = 61831.75036916 -61226.63431826 + entropy T*S EENTRO = -0.06376895 + eigenvalues EBANDS = -4698.23872571 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1015.20581644 eV + + energy without entropy = -1015.14204749 energy(sigma->0) = -1015.17393196 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 14) --------------------------------------- + + + POTLOK: cpu time 0.2813: real time 0.2955 + SETDIJ: cpu time 3.7096: real time 3.7114 + EDDAV: cpu time 27.4890: real time 27.5061 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0773: real time 0.0773 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.5599: real time 31.5929 + + eigenvalue-minimisations : 2872 + total energy-change (2. order) :-0.2062137E+01 (-0.6567370E+01) + number of electron 762.0000026 magnetization -0.0000000 + augmentation part -15.7291455 magnetization -0.0129922 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54797.63842238 + -Hartree energ DENC = -11020.61551190 + -exchange EXHF = 2068.20672946 + -V(xc)+E(xc) XCENC = 1530.09738969 + PAW double counting = 61835.16392622 -61229.47391905 + entropy T*S EENTRO = -0.01389992 + eigenvalues EBANDS = -4697.10720406 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.26795393 eV + + energy without entropy = -1017.25405401 energy(sigma->0) = -1017.26100397 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 15) --------------------------------------- + + + POTLOK: cpu time 0.2820: real time 0.2974 + SETDIJ: cpu time 3.7152: real time 3.7169 + EDDAV: cpu time 26.6473: real time 26.6639 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0819: real time 0.0820 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 30.7291: real time 30.7629 + + eigenvalue-minimisations : 2392 + total energy-change (2. order) : 0.2947689E+01 (-0.1041190E+02) + number of electron 762.0000026 magnetization 0.0000000 + augmentation part -15.7749583 magnetization -0.0095848 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54797.63842238 + -Hartree energ DENC = -11025.62386331 + -exchange EXHF = 2070.96082094 + -V(xc)+E(xc) XCENC = 1530.34145268 + PAW double counting = 61843.35321936 -61238.49728621 + entropy T*S EENTRO = -0.06286943 + eigenvalues EBANDS = -4691.26627438 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.32026474 eV + + energy without entropy = -1014.25739530 energy(sigma->0) = -1014.28883002 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 16) --------------------------------------- + + + POTLOK: cpu time 0.2808: real time 0.2965 + SETDIJ: cpu time 3.7131: real time 3.7147 + EDDAV: cpu time 28.0772: real time 28.0976 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0787: real time 0.0787 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.1523: real time 32.1901 + + eigenvalue-minimisations : 2800 + total energy-change (2. order) :-0.2453602E+01 (-0.3374279E+01) + number of electron 762.0000026 magnetization 0.0000000 + augmentation part -15.9276147 magnetization -0.0097854 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54797.63842238 + -Hartree energ DENC = -11020.66583264 + -exchange EXHF = 2067.32096033 + -V(xc)+E(xc) XCENC = 1530.16913668 + PAW double counting = 61832.82846817 -61227.16015685 + entropy T*S EENTRO = -0.04904888 + eigenvalues EBANDS = -4695.69192890 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1016.77386646 eV + + energy without entropy = -1016.72481758 energy(sigma->0) = -1016.74934202 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 17) --------------------------------------- + + + POTLOK: cpu time 0.2822: real time 0.2956 + SETDIJ: cpu time 3.7027: real time 3.7045 + EDDAV: cpu time 26.6415: real time 26.6607 + DOS: cpu time 0.0017: real time 0.0016 + CHARGE: cpu time 0.0959: real time 0.0959 + MIXING: cpu time 0.0012: real time 0.0012 + -------------------------------------------- + LOOP: cpu time 30.7252: real time 30.7596 + + eigenvalue-minimisations : 2552 + total energy-change (2. order) : 0.1859970E+01 (-0.1001688E+02) + number of electron 762.0000025 magnetization 0.0000000 + augmentation part -15.7337759 magnetization -0.0153921 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54797.63842238 + -Hartree energ DENC = -11019.27891068 + -exchange EXHF = 2069.93255405 + -V(xc)+E(xc) XCENC = 1530.35443664 + PAW double counting = 61835.28459799 -61229.73641241 + entropy T*S EENTRO = -0.03217106 + eigenvalues EBANDS = -4697.91252662 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.91389647 eV + + energy without entropy = -1014.88172541 energy(sigma->0) = -1014.89781094 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 18) --------------------------------------- + + + POTLOK: cpu time 0.3398: real time 0.3400 + SETDIJ: cpu time 3.7018: real time 3.7036 + EDDAV: cpu time 27.4351: real time 27.4536 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.5571: real time 31.5774 + + eigenvalue-minimisations : 2800 + total energy-change (2. order) :-0.2877194E+01 (-0.4506052E+01) + number of electron 762.0000026 magnetization -0.0000000 + augmentation part -15.6789701 magnetization -0.0097074 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54797.63842238 + -Hartree energ DENC = -11019.81758315 + -exchange EXHF = 2067.77058385 + -V(xc)+E(xc) XCENC = 1530.13529152 + PAW double counting = 61830.16339831 -61224.30671359 + entropy T*S EENTRO = -0.01518839 + eigenvalues EBANDS = -4698.19541453 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.79109036 eV + + energy without entropy = -1017.77590197 energy(sigma->0) = -1017.78349616 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 19) --------------------------------------- + + + POTLOK: cpu time 0.2797: real time 0.2962 + SETDIJ: cpu time 3.7296: real time 3.7308 + EDDAV: cpu time 26.7562: real time 26.7748 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0810: real time 0.0810 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 30.8488: real time 30.8851 + + eigenvalue-minimisations : 2504 + total energy-change (2. order) : 0.4226774E+01 (-0.1115804E+02) + number of electron 762.0000026 magnetization -0.0000000 + augmentation part -15.7795359 magnetization -0.0146886 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54797.63842238 + -Hartree energ DENC = -11023.57960450 + -exchange EXHF = 2070.84972524 + -V(xc)+E(xc) XCENC = 1530.25928785 + PAW double counting = 61837.92132959 -61233.09343018 + entropy T*S EENTRO = -0.06220533 + eigenvalues EBANDS = -4692.33395463 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.56431634 eV + + energy without entropy = -1013.50211101 energy(sigma->0) = -1013.53321367 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 20) --------------------------------------- + + + POTLOK: cpu time 0.2792: real time 0.2964 + SETDIJ: cpu time 3.7022: real time 3.7035 + EDDAV: cpu time 27.9822: real time 28.0014 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.0438: real time 32.0813 + + eigenvalue-minimisations : 2880 + total energy-change (2. order) :-0.4081472E+01 (-0.4773271E+01) + number of electron 762.0000026 magnetization 0.0000000 + augmentation part -15.7310528 magnetization 0.0056372 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54797.63842238 + -Hartree energ DENC = -11017.63929907 + -exchange EXHF = 2067.19359514 + -V(xc)+E(xc) XCENC = 1530.04265198 + PAW double counting = 61833.63528224 -61227.97858349 + entropy T*S EENTRO = -0.05338329 + eigenvalues EBANDS = -4699.32058735 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.64578821 eV + + energy without entropy = -1017.59240492 energy(sigma->0) = -1017.61909656 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 21) --------------------------------------- + + + POTLOK: cpu time 0.2805: real time 0.2962 + SETDIJ: cpu time 3.7063: real time 3.7077 + EDDAV: cpu time 27.1061: real time 27.1245 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0799: real time 0.0799 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.1754: real time 31.2108 + + eigenvalue-minimisations : 2584 + total energy-change (2. order) : 0.3043681E+01 (-0.9902732E+01) + number of electron 762.0000026 magnetization 0.0000000 + augmentation part -15.7505084 magnetization -0.0002575 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54797.63842238 + -Hartree energ DENC = -11019.04622151 + -exchange EXHF = 2069.22379576 + -V(xc)+E(xc) XCENC = 1530.23629320 + PAW double counting = 61842.39344533 -61237.12934538 + entropy T*S EENTRO = -0.07380929 + eigenvalues EBANDS = -4696.68080055 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.60210682 eV + + energy without entropy = -1014.52829752 energy(sigma->0) = -1014.56520217 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 22) --------------------------------------- + + + POTLOK: cpu time 0.2789: real time 0.2959 + SETDIJ: cpu time 3.7019: real time 3.7038 + EDDAV: cpu time 28.0434: real time 28.0624 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0947: real time 0.0947 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 32.1216: real time 32.1595 + + eigenvalue-minimisations : 2968 + total energy-change (2. order) :-0.2677298E+01 (-0.4041638E+01) + number of electron 762.0000026 magnetization -0.0000000 + augmentation part -15.7849612 magnetization -0.0056232 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54797.63842238 + -Hartree energ DENC = -11020.79552053 + -exchange EXHF = 2067.69004885 + -V(xc)+E(xc) XCENC = 1530.15259356 + PAW double counting = 61839.98570126 -61234.11570875 + entropy T*S EENTRO = -0.02871820 + eigenvalues EBANDS = -4696.64233677 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.27940496 eV + + energy without entropy = -1017.25068676 energy(sigma->0) = -1017.26504586 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 23) --------------------------------------- + + + POTLOK: cpu time 0.3317: real time 0.3319 + SETDIJ: cpu time 3.7172: real time 3.7193 + EDDAV: cpu time 26.6926: real time 26.7096 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0803: real time 0.0803 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.8245: real time 30.8437 + + eigenvalue-minimisations : 2456 + total energy-change (2. order) : 0.3252344E+01 (-0.1025155E+02) + number of electron 762.0000026 magnetization 0.0000000 + augmentation part -15.9220621 magnetization 0.0025878 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54797.63842238 + -Hartree energ DENC = -11025.09034180 + -exchange EXHF = 2070.62763498 + -V(xc)+E(xc) XCENC = 1530.35729954 + PAW double counting = 61846.97262615 -61241.87170661 + entropy T*S EENTRO = -0.03120030 + eigenvalues EBANDS = -4691.46590866 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.02706109 eV + + energy without entropy = -1013.99586079 energy(sigma->0) = -1014.01146094 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 24) --------------------------------------- + + + POTLOK: cpu time 0.2789: real time 0.2947 + SETDIJ: cpu time 3.6997: real time 3.7015 + EDDAV: cpu time 27.9290: real time 27.9484 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0783: real time 0.0783 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.9883: real time 32.0253 + + eigenvalue-minimisations : 2896 + total energy-change (2. order) :-0.3277469E+01 (-0.5271157E+01) + number of electron 762.0000026 magnetization 0.0000000 + augmentation part -15.7225415 magnetization -0.0009883 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54797.63842238 + -Hartree energ DENC = -11017.77543911 + -exchange EXHF = 2068.10890769 + -V(xc)+E(xc) XCENC = 1530.18872912 + PAW double counting = 61836.80720151 -61230.78646509 + entropy T*S EENTRO = -0.03752657 + eigenvalues EBANDS = -4700.28447281 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.30452964 eV + + energy without entropy = -1017.26700307 energy(sigma->0) = -1017.28576636 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 25) --------------------------------------- + + + POTLOK: cpu time 0.2952: real time 0.2953 + SETDIJ: cpu time 3.7114: real time 3.7131 + EDDAV: cpu time 27.0153: real time 27.0326 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0807: real time 0.0807 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.1051: real time 31.1242 + + eigenvalue-minimisations : 2544 + total energy-change (2. order) : 0.2814605E+01 (-0.9367261E+01) + number of electron 762.0000026 magnetization 0.0000000 + augmentation part -15.8067509 magnetization 0.0096309 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54797.63842238 + -Hartree energ DENC = -11017.46603858 + -exchange EXHF = 2068.95336304 + -V(xc)+E(xc) XCENC = 1530.18933024 + PAW double counting = 61839.56814404 -61234.04995074 + entropy T*S EENTRO = -0.04995820 + eigenvalues EBANDS = -4698.10935035 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.48992493 eV + + energy without entropy = -1014.43996673 energy(sigma->0) = -1014.46494583 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 26) --------------------------------------- + + + POTLOK: cpu time 0.2820: real time 0.2963 + SETDIJ: cpu time 3.7145: real time 3.7162 + EDDAV: cpu time 27.9477: real time 27.9665 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 32.0237: real time 32.0586 + + eigenvalue-minimisations : 2896 + total energy-change (2. order) :-0.2490217E+01 (-0.4111212E+01) + number of electron 762.0000026 magnetization -0.0000000 + augmentation part -15.7963488 magnetization -0.0062970 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54797.63842238 + -Hartree energ DENC = -11019.83416123 + -exchange EXHF = 2068.00187444 + -V(xc)+E(xc) XCENC = 1530.12763976 + PAW double counting = 61838.00826750 -61231.95799103 + entropy T*S EENTRO = -0.03620209 + eigenvalues EBANDS = -4697.76410526 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1016.98014228 eV + + energy without entropy = -1016.94394019 energy(sigma->0) = -1016.96204124 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 27) --------------------------------------- + + + POTLOK: cpu time 0.2782: real time 0.2960 + SETDIJ: cpu time 3.7076: real time 3.7093 + EDDAV: cpu time 26.4748: real time 26.4926 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0810: real time 0.0810 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.5441: real time 30.5814 + + eigenvalue-minimisations : 2472 + total energy-change (2. order) : 0.2728973E+01 (-0.1150534E+02) + number of electron 762.0000026 magnetization 0.0000000 + augmentation part -15.8159017 magnetization 0.0122133 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54797.63842238 + -Hartree energ DENC = -11024.75051965 + -exchange EXHF = 2070.58320181 + -V(xc)+E(xc) XCENC = 1530.34557846 + PAW double counting = 61842.10560559 -61236.85389606 + entropy T*S EENTRO = -0.07373924 + eigenvalues EBANDS = -4692.08193581 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.25116929 eV + + energy without entropy = -1014.17743005 energy(sigma->0) = -1014.21429967 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 28) --------------------------------------- + + + POTLOK: cpu time 0.2792: real time 0.2963 + SETDIJ: cpu time 3.7009: real time 3.7023 + EDDAV: cpu time 27.9171: real time 27.9363 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.9772: real time 32.0151 + + eigenvalue-minimisations : 2848 + total energy-change (2. order) :-0.3023550E+01 (-0.3657860E+01) + number of electron 762.0000026 magnetization -0.0000000 + augmentation part -15.8670356 magnetization 0.0274473 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54797.63842238 + -Hartree energ DENC = -11019.98622045 + -exchange EXHF = 2067.18907239 + -V(xc)+E(xc) XCENC = 1530.11361355 + PAW double counting = 61834.93336515 -61228.97068758 + entropy T*S EENTRO = -0.04400684 + eigenvalues EBANDS = -4696.98439103 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.27471919 eV + + energy without entropy = -1017.23071234 energy(sigma->0) = -1017.25271577 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 29) --------------------------------------- + + + POTLOK: cpu time 0.2958: real time 0.2964 + SETDIJ: cpu time 3.6965: real time 3.6979 + EDDAV: cpu time 26.9933: real time 27.0117 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0798: real time 0.0799 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.0679: real time 31.0882 + + eigenvalue-minimisations : 2560 + total energy-change (2. order) : 0.2803651E+01 (-0.8586322E+01) + number of electron 762.0000026 magnetization 0.0000000 + augmentation part -15.8057270 magnetization -0.0033213 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54797.63842238 + -Hartree energ DENC = -11018.58453557 + -exchange EXHF = 2069.32850179 + -V(xc)+E(xc) XCENC = 1530.23142858 + PAW double counting = 61838.58121842 -61232.90729839 + entropy T*S EENTRO = -0.05589874 + eigenvalues EBANDS = -4697.53901974 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.47106803 eV + + energy without entropy = -1014.41516929 energy(sigma->0) = -1014.44311866 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 30) --------------------------------------- + + + POTLOK: cpu time 0.2951: real time 0.2958 + SETDIJ: cpu time 3.7076: real time 3.7093 + EDDAV: cpu time 27.7668: real time 27.7853 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.8489: real time 31.8698 + + eigenvalue-minimisations : 2904 + total energy-change (2. order) :-0.2908053E+01 (-0.4594743E+01) + number of electron 762.0000026 magnetization -0.0000000 + augmentation part -15.7430773 magnetization -0.0049000 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54797.63842238 + -Hartree energ DENC = -11020.06516425 + -exchange EXHF = 2067.88455982 + -V(xc)+E(xc) XCENC = 1530.12637575 + PAW double counting = 61835.94909139 -61229.83769139 + entropy T*S EENTRO = -0.02945133 + eigenvalues EBANDS = -4697.88137652 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.37912090 eV + + energy without entropy = -1017.34966957 energy(sigma->0) = -1017.36439523 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 31) --------------------------------------- + + + POTLOK: cpu time 0.2822: real time 0.2965 + SETDIJ: cpu time 3.7091: real time 3.7104 + EDDAV: cpu time 26.4730: real time 26.4916 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0804: real time 0.0804 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.5471: real time 30.5813 + + eigenvalue-minimisations : 2448 + total energy-change (2. order) : 0.2953048E+01 (-0.1107572E+02) + number of electron 762.0000026 magnetization 0.0000000 + augmentation part -15.8636182 magnetization -0.0301835 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54797.63842238 + -Hartree energ DENC = -11024.02264475 + -exchange EXHF = 2070.25284787 + -V(xc)+E(xc) XCENC = 1530.26594950 + PAW double counting = 61842.72708401 -61237.71596389 + entropy T*S EENTRO = -0.05266029 + eigenvalues EBANDS = -4692.35522099 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.42607291 eV + + energy without entropy = -1014.37341262 energy(sigma->0) = -1014.39974277 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 32) --------------------------------------- + + + POTLOK: cpu time 0.2964: real time 0.2965 + SETDIJ: cpu time 3.7043: real time 3.7060 + EDDAV: cpu time 27.9649: real time 27.9847 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0848: real time 0.0848 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 32.0532: real time 32.0747 + + eigenvalue-minimisations : 2912 + total energy-change (2. order) :-0.2795280E+01 (-0.4345859E+01) + number of electron 762.0000026 magnetization 0.0000000 + augmentation part -15.7673322 magnetization -0.0319277 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54797.63842238 + -Hartree energ DENC = -11018.47958910 + -exchange EXHF = 2067.64119030 + -V(xc)+E(xc) XCENC = 1530.11262092 + PAW double counting = 61836.32640018 -61230.36884863 + entropy T*S EENTRO = -0.05116669 + eigenvalues EBANDS = -4698.87649542 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.22135282 eV + + energy without entropy = -1017.17018613 energy(sigma->0) = -1017.19576947 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 33) --------------------------------------- + + + POTLOK: cpu time 0.3131: real time 0.3242 + SETDIJ: cpu time 3.7586: real time 3.7604 + EDDAV: cpu time 26.8450: real time 26.8612 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0793: real time 0.0793 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.9986: real time 31.0276 + + eigenvalue-minimisations : 2512 + total energy-change (2. order) : 0.2450107E+01 (-0.1049737E+02) + number of electron 762.0000026 magnetization 0.0000000 + augmentation part -15.7548728 magnetization -0.0005175 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54797.63842238 + -Hartree energ DENC = -11018.74071198 + -exchange EXHF = 2069.20887094 + -V(xc)+E(xc) XCENC = 1530.23601902 + PAW double counting = 61843.87535700 -61238.55753525 + entropy T*S EENTRO = -0.05635342 + eigenvalues EBANDS = -4697.21142802 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.77124608 eV + + energy without entropy = -1014.71489266 energy(sigma->0) = -1014.74306937 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 34) --------------------------------------- + + + POTLOK: cpu time 0.2791: real time 0.2961 + SETDIJ: cpu time 3.7055: real time 3.7072 + EDDAV: cpu time 27.9135: real time 27.9314 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0768: real time 0.0768 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.9773: real time 32.0138 + + eigenvalue-minimisations : 2864 + total energy-change (2. order) :-0.3006134E+01 (-0.5019450E+01) + number of electron 762.0000026 magnetization -0.0000000 + augmentation part -15.7214328 magnetization -0.0082844 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54797.63842238 + -Hartree energ DENC = -11020.28996368 + -exchange EXHF = 2067.73198182 + -V(xc)+E(xc) XCENC = 1530.11063272 + PAW double counting = 61842.14299292 -61236.28142250 + entropy T*S EENTRO = -0.01505288 + eigenvalues EBANDS = -4697.65108387 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.77737985 eV + + energy without entropy = -1017.76232697 energy(sigma->0) = -1017.76985341 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 35) --------------------------------------- + + + POTLOK: cpu time 0.3027: real time 0.3028 + SETDIJ: cpu time 3.7007: real time 3.7022 + EDDAV: cpu time 26.7469: real time 26.7638 + DOS: cpu time 0.0017: real time 0.0016 + CHARGE: cpu time 0.0792: real time 0.0792 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.8320: real time 30.8505 + + eigenvalue-minimisations : 2424 + total energy-change (2. order) : 0.3840235E+01 (-0.1087234E+02) + number of electron 762.0000026 magnetization 0.0000000 + augmentation part -15.8014471 magnetization -0.0194104 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54797.63842238 + -Hartree energ DENC = -11024.58429331 + -exchange EXHF = 2070.85182758 + -V(xc)+E(xc) XCENC = 1530.27998171 + PAW double counting = 61847.70030401 -61242.85235223 + entropy T*S EENTRO = -0.06982851 + eigenvalues EBANDS = -4691.73731965 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1013.93714478 eV + + energy without entropy = -1013.86731627 energy(sigma->0) = -1013.90223053 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 36) --------------------------------------- + + + POTLOK: cpu time 0.2806: real time 0.2962 + SETDIJ: cpu time 3.6913: real time 3.6930 + EDDAV: cpu time 27.9746: real time 27.9947 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0786: real time 0.0786 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.0275: real time 32.0649 + + eigenvalue-minimisations : 2872 + total energy-change (2. order) :-0.3468517E+01 (-0.4208893E+01) + number of electron 762.0000026 magnetization -0.0000000 + augmentation part -15.8246157 magnetization -0.0071363 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54797.63842238 + -Hartree energ DENC = -11019.95122332 + -exchange EXHF = 2067.38135122 + -V(xc)+E(xc) XCENC = 1530.12114462 + PAW double counting = 61840.62602893 -61234.84589156 + entropy T*S EENTRO = -0.04589417 + eigenvalues EBANDS = -4697.16571349 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.40566214 eV + + energy without entropy = -1017.35976797 energy(sigma->0) = -1017.38271505 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 37) --------------------------------------- + + + POTLOK: cpu time 0.2945: real time 0.2946 + SETDIJ: cpu time 3.7003: real time 3.7023 + EDDAV: cpu time 26.6536: real time 26.6719 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0796: real time 0.0796 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.7304: real time 30.7508 + + eigenvalue-minimisations : 2464 + total energy-change (2. order) : 0.2903326E+01 (-0.9734052E+01) + number of electron 762.0000025 magnetization 0.0000000 + augmentation part -15.7623569 magnetization -0.0125235 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54797.63842238 + -Hartree energ DENC = -11019.30659673 + -exchange EXHF = 2069.50156131 + -V(xc)+E(xc) XCENC = 1530.28046155 + PAW double counting = 61844.08533074 -61238.66852959 + entropy T*S EENTRO = -0.04708856 + eigenvalues EBANDS = -4696.82201090 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.50233657 eV + + energy without entropy = -1014.45524800 energy(sigma->0) = -1014.47879228 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 38) --------------------------------------- + + + POTLOK: cpu time 0.2803: real time 0.2944 + SETDIJ: cpu time 3.7228: real time 3.7247 + EDDAV: cpu time 27.5382: real time 27.5569 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.6215: real time 31.6562 + + eigenvalue-minimisations : 2904 + total energy-change (2. order) :-0.3123324E+01 (-0.5481339E+01) + number of electron 762.0000026 magnetization -0.0000000 + augmentation part -15.6866401 magnetization -0.0018274 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54797.63842238 + -Hartree energ DENC = -11020.45088941 + -exchange EXHF = 2067.86935884 + -V(xc)+E(xc) XCENC = 1530.14115735 + PAW double counting = 61840.66548495 -61234.79357502 + entropy T*S EENTRO = -0.03610490 + eigenvalues EBANDS = -4697.49562778 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.62566035 eV + + energy without entropy = -1017.58955544 energy(sigma->0) = -1017.60760790 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 39) --------------------------------------- + + + POTLOK: cpu time 0.2781: real time 0.2940 + SETDIJ: cpu time 3.7013: real time 3.7025 + EDDAV: cpu time 26.5757: real time 26.5947 + DOS: cpu time 0.0019: real time 0.0019 + CHARGE: cpu time 0.0816: real time 0.0816 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.6393: real time 30.6755 + + eigenvalue-minimisations : 2424 + total energy-change (2. order) : 0.3107517E+01 (-0.1133184E+02) + number of electron 762.0000026 magnetization 0.0000000 + augmentation part -15.8220533 magnetization -0.0020861 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54797.63842238 + -Hartree energ DENC = -11024.08523074 + -exchange EXHF = 2069.78094625 + -V(xc)+E(xc) XCENC = 1530.24894886 + PAW double counting = 61846.48494434 -61241.65185186 + entropy T*S EENTRO = -0.06917575 + eigenvalues EBANDS = -4691.70126043 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.51814372 eV + + energy without entropy = -1014.44896797 energy(sigma->0) = -1014.48355584 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 18( 40) --------------------------------------- + + + POTLOK: cpu time 0.2797: real time 0.2957 + SETDIJ: cpu time 3.7033: real time 3.7050 + EDDAV: cpu time 28.1655: real time 28.1853 + DOS: cpu time 0.0015: real time 0.0015 + -------------------------------------------- + LOOP: cpu time 32.1500: real time 32.1876 + + eigenvalue-minimisations : 2856 + total energy-change (2. order) :-0.2671338E+01 (-0.3903855E+01) + number of electron 762.0000026 magnetization 0.0000000 + augmentation part -15.8220533 magnetization -0.0020861 + + Free energy of the ion-electron system (eV) + 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The forces and other quantities evaluated | +| might not be reliable so examine the results carefully. If you find | +| spurious results, we suggest increasing NELM, if you were close to | +| convergence or switching to a different ALGO or adjusting the | +| density mixing parameters otherwise. | +| | + ----------------------------------------------------------------------------- + + + optimized coefficients for linear combined projectors, energy window -33.51 11.67 + species Ce NT= 1 L= 0 0.990 -0.095 + species Ce NT= 1 L= 1 0.969 -0.000 + species Ce NT= 1 L= 2 0.726 -0.774 + species Ce NT= 1 L= 3 0.978 0.982 + species O NT= 2 L= 0 0.901 -0.969 + species O NT= 2 L= 1 0.851 -0.934 + + + + total charge + +# of ion s p d f tot +-------------------------------------------------- + 1 2.039 5.850 0.989 0.804 9.683 + 2 2.033 5.845 0.962 0.762 9.603 + 3 2.038 5.853 1.000 0.811 9.703 + 4 2.034 5.847 0.951 0.777 9.609 + 5 2.031 5.846 0.936 0.764 9.577 + 6 2.032 5.843 0.926 0.737 9.538 + 7 2.037 5.848 0.952 0.779 9.616 + 8 2.031 5.842 0.953 0.785 9.612 + 9 2.051 5.823 0.915 0.662 9.452 + 10 2.031 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0.266881 + 4.01832 9.43465 6.71593 0.830909 0.006343 0.054683 + 1.28547 4.07990 9.39551 -0.026194 0.477791 0.364636 + 4.04393 6.75081 9.55972 -0.008823 -0.014131 -0.300023 + 6.78827 9.45859 9.33729 -0.045285 0.024333 -0.323228 + 1.46925 9.45735 9.40307 -0.576132 -0.257245 -0.047559 + ----------------------------------------------------------------------------------- + total drift: -0.663734 -0.234550 -0.055902 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -1017.18948189 eV + + energy without entropy= -1017.14774616 energy(sigma->0) = -1017.16861402 + + d Force = 0.2605318E-01[-0.481E-02, 0.569E-01] d Energy =-0.3551328E+00 0.381E+00 + d Force = 0.1385915E+02[ 0.132E+02, 0.145E+02] d Ewald = 0.1385919E+02-0.400E-04 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9915: real time 3.9932 + + +-------------------------------------------------------------------------------------------------------- + + + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0270: real time 0.0734 + FEWALD: cpu time 0.0042: real time 0.0042 + + real space projection operators: + total allocation : 64581.19 KBytes + max/ min on nodes : 4821.81 3677.44 + + ORTHCH: cpu time 0.2124: real time 0.2131 + LOOP+: cpu time 1322.6555: real time 1323.9817 + + +--------------------------------------- Ionic step 19 ------------------------------------------- + + + + +--------------------------------------- Iteration 19( 1) --------------------------------------- + + + POTLOK: cpu time 0.2682: real time 0.2682 + SETDIJ: cpu time 3.7324: real time 3.7341 + EDDAV: cpu time 27.2804: real time 27.2963 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0791: real time 0.0791 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.3626: real time 31.3802 + + eigenvalue-minimisations : 2680 + total energy-change (2. order) :-0.4832732E+00 (-0.1369444E+02) + number of electron 762.0000032 magnetization -0.0000000 + augmentation part -15.7190155 magnetization -0.0016534 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54835.07453579 + -Hartree energ DENC = -10987.99374563 + -exchange EXHF = 2069.90344369 + -V(xc)+E(xc) XCENC = 1530.08376641 + PAW double counting = 61844.66190911 -61239.23256351 + entropy T*S EENTRO = -0.05450853 + eigenvalues EBANDS = -4691.40814068 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1015.00141692 eV + + energy without entropy = -1014.94690840 energy(sigma->0) = -1014.97416266 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 2) --------------------------------------- + + + POTLOK: cpu time 0.2822: real time 0.2969 + SETDIJ: cpu time 3.7006: real time 3.7022 + EDDAV: cpu time 27.7711: real time 27.7902 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0784: real time 0.0784 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.8346: real time 31.8701 + + eigenvalue-minimisations : 2912 + total energy-change (2. order) :-0.3795077E+01 (-0.5236701E+01) + number of electron 762.0000037 magnetization -0.0000000 + augmentation part -15.7331001 magnetization -0.0032031 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54835.07453579 + -Hartree energ DENC = -10988.00994691 + -exchange EXHF = 2066.91509597 + -V(xc)+E(xc) XCENC = 1529.78218597 + PAW double counting = 61786.16573969 -61180.34879558 + entropy T*S EENTRO = -0.03539425 + eigenvalues EBANDS = -4692.30380124 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.79649414 eV + + energy without entropy = -1018.76109989 energy(sigma->0) = -1018.77879702 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 3) --------------------------------------- + + + POTLOK: cpu time 0.2790: real time 0.2957 + SETDIJ: cpu time 3.6997: real time 3.7014 + EDDAV: cpu time 26.7959: real time 26.8136 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0797: real time 0.0797 + MIXING: cpu time 0.0007: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.8567: real time 30.8929 + + eigenvalue-minimisations : 2464 + total energy-change (2. order) : 0.3172666E+01 (-0.1209715E+02) + number of electron 762.0000039 magnetization 0.0000000 + augmentation part -15.8394798 magnetization 0.0268306 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54835.07453579 + -Hartree energ DENC = -10991.10667863 + -exchange EXHF = 2069.79249054 + -V(xc)+E(xc) XCENC = 1529.92861961 + PAW double counting = 61755.08511655 -61150.11460969 + entropy T*S EENTRO = -0.06876567 + eigenvalues EBANDS = -4688.17842351 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1015.62382860 eV + + energy without entropy = -1015.55506293 energy(sigma->0) = -1015.58944576 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 4) --------------------------------------- + + + POTLOK: cpu time 0.2805: real time 0.2961 + SETDIJ: cpu time 3.7095: real time 3.7112 + EDDAV: cpu time 28.1694: real time 28.1877 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0790: real time 0.0790 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.2407: real time 32.2765 + + eigenvalue-minimisations : 2824 + total energy-change (2. order) :-0.2948099E+01 (-0.4426966E+01) + number of electron 762.0000041 magnetization -0.0000000 + augmentation part -15.8165518 magnetization 0.0401211 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54835.07453579 + -Hartree energ DENC = -10985.57728109 + -exchange EXHF = 2067.21595681 + -V(xc)+E(xc) XCENC = 1529.80171750 + PAW double counting = 61723.91779200 -61118.08569593 + entropy T*S EENTRO = -0.03801896 + eigenvalues EBANDS = -4694.84482007 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.57192754 eV + + energy without entropy = -1018.53390858 energy(sigma->0) = -1018.55291806 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 5) --------------------------------------- + + + POTLOK: cpu time 0.2797: real time 0.2947 + SETDIJ: cpu time 3.7054: real time 3.7073 + EDDAV: cpu time 27.1179: real time 27.1349 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0797: real time 0.0797 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.1852: real time 31.2191 + + eigenvalue-minimisations : 2544 + total energy-change (2. order) : 0.3317520E+01 (-0.9438075E+01) + number of electron 762.0000041 magnetization 0.0000000 + augmentation part -15.7869544 magnetization 0.0039157 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54835.07453579 + -Hartree energ DENC = -10986.25572241 + -exchange EXHF = 2069.56049744 + -V(xc)+E(xc) XCENC = 1529.98608559 + PAW double counting = 61713.50073358 -61108.01094299 + entropy T*S EENTRO = -0.06168327 + eigenvalues EBANDS = -4693.01179774 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1015.25440758 eV + + energy without entropy = -1015.19272431 energy(sigma->0) = -1015.22356595 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 6) --------------------------------------- + + + POTLOK: cpu time 0.2948: real time 0.2956 + SETDIJ: cpu time 3.7117: real time 3.7130 + EDDAV: cpu time 28.0046: real time 28.0250 + DOS: cpu time 0.0105: real time 0.0109 + CHARGE: cpu time 0.0847: real time 0.0854 + MIXING: cpu time 0.0027: real time 0.0027 + -------------------------------------------- + LOOP: cpu time 32.1105: real time 32.1345 + + eigenvalue-minimisations : 2880 + total energy-change (2. order) :-0.3448657E+01 (-0.4679157E+01) + number of electron 762.0000042 magnetization -0.0000000 + augmentation part -15.7516733 magnetization -0.0092072 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54835.07453579 + -Hartree energ DENC = -10987.23282649 + -exchange EXHF = 2067.31457592 + -V(xc)+E(xc) XCENC = 1529.82143503 + PAW double counting = 61697.54453963 -61091.58315495 + entropy T*S EENTRO = -0.04284174 + eigenvalues EBANDS = -4693.56321377 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.70306416 eV + + energy without entropy = -1018.66022242 energy(sigma->0) = -1018.68164329 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 7) --------------------------------------- + + + POTLOK: cpu time 0.3032: real time 0.3049 + SETDIJ: cpu time 3.7067: real time 3.7080 + EDDAV: cpu time 26.6941: real time 26.7117 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0795: real time 0.0795 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.7846: real time 30.8051 + + eigenvalue-minimisations : 2408 + total energy-change (2. order) : 0.2945034E+01 (-0.1266776E+02) + number of electron 762.0000042 magnetization 0.0000000 + augmentation part -15.9308411 magnetization -0.0050990 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54835.07453579 + -Hartree energ DENC = -10991.13398993 + -exchange EXHF = 2069.72880725 + -V(xc)+E(xc) XCENC = 1529.96619815 + PAW double counting = 61701.13949024 -61096.33360279 + entropy T*S EENTRO = -0.03341804 + eigenvalues EBANDS = -4688.12993754 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1015.75803044 eV + + energy without entropy = -1015.72461240 energy(sigma->0) = -1015.74132142 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 8) --------------------------------------- + + + POTLOK: cpu time 0.2890: real time 0.3024 + SETDIJ: cpu time 3.7031: real time 3.7051 + EDDAV: cpu time 28.0360: real time 28.0564 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.1083: real time 32.1442 + + eigenvalue-minimisations : 2904 + total energy-change (2. order) :-0.2879266E+01 (-0.4701642E+01) + number of electron 762.0000043 magnetization -0.0000000 + augmentation part -15.8025966 magnetization 0.0041162 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54835.07453579 + -Hartree energ DENC = -10983.14302972 + -exchange EXHF = 2067.38525512 + -V(xc)+E(xc) XCENC = 1529.77098919 + PAW double counting = 61687.22547482 -61081.22374980 + entropy T*S EENTRO = -0.03636280 + eigenvalues EBANDS = -4697.65429498 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.63729595 eV + + energy without entropy = -1018.60093315 energy(sigma->0) = -1018.61911455 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 9) --------------------------------------- + + + POTLOK: cpu time 0.2794: real time 0.2960 + SETDIJ: cpu time 3.6992: real time 3.7005 + EDDAV: cpu time 26.6109: real time 26.6298 + DOS: cpu time 0.0018: real time 0.0025 + CHARGE: cpu time 0.0908: real time 0.0908 + MIXING: cpu time 0.0012: real time 0.0012 + -------------------------------------------- + LOOP: cpu time 30.6832: real time 30.7208 + + eigenvalue-minimisations : 2496 + total energy-change (2. order) : 0.2840236E+01 (-0.1006825E+02) + number of electron 762.0000043 magnetization 0.0000000 + augmentation part -15.7636589 magnetization -0.0052663 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54835.07453579 + -Hartree energ DENC = -10982.88949002 + -exchange EXHF = 2069.12069839 + -V(xc)+E(xc) XCENC = 1529.85219168 + PAW double counting = 61689.96048215 -61084.51479537 + entropy T*S EENTRO = -0.07403987 + eigenvalues EBANDS = -4696.29052885 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1015.79705969 eV + + energy without entropy = -1015.72301982 energy(sigma->0) = -1015.76003976 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 10) --------------------------------------- + + + POTLOK: cpu time 0.3475: real time 0.3647 + SETDIJ: cpu time 3.7025: real time 3.7043 + EDDAV: cpu time 27.9733: real time 27.9897 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0784: real time 0.0784 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.1041: real time 32.1395 + + eigenvalue-minimisations : 2880 + total energy-change (2. order) :-0.2610539E+01 (-0.3716242E+01) + number of electron 762.0000043 magnetization -0.0000000 + augmentation part -15.8385353 magnetization 0.0028977 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54835.07453579 + -Hartree energ DENC = -10985.15560543 + -exchange EXHF = 2067.13250108 + -V(xc)+E(xc) XCENC = 1529.73216136 + PAW double counting = 61686.83406594 -61080.82058763 + entropy T*S EENTRO = -0.04467503 + eigenvalues EBANDS = -4695.12388076 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.40759827 eV + + energy without entropy = -1018.36292324 energy(sigma->0) = -1018.38526075 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 11) --------------------------------------- + + + POTLOK: cpu time 0.3014: real time 0.3015 + SETDIJ: cpu time 3.6973: real time 3.6993 + EDDAV: cpu time 26.8934: real time 26.9109 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0805: real time 0.0805 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.9750: real time 30.9947 + + eigenvalue-minimisations : 2408 + total energy-change (2. order) : 0.2661063E+01 (-0.1248892E+02) + number of electron 762.0000043 magnetization 0.0000000 + augmentation part -15.9562942 magnetization 0.0124279 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54835.07453579 + -Hartree energ DENC = -10990.99894161 + -exchange EXHF = 2070.23628848 + -V(xc)+E(xc) XCENC = 1530.02028944 + PAW double counting = 61697.50656854 -61092.37981299 + entropy T*S EENTRO = -0.03238603 + eigenvalues EBANDS = -4689.13696370 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1015.74653565 eV + + energy without entropy = -1015.71414962 energy(sigma->0) = -1015.73034263 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 12) --------------------------------------- + + + POTLOK: cpu time 0.2853: real time 0.3008 + SETDIJ: cpu time 3.7016: real time 3.7038 + EDDAV: cpu time 28.0378: real time 28.0568 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0785: real time 0.0785 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.1057: real time 32.1425 + + eigenvalue-minimisations : 2904 + total energy-change (2. order) :-0.3012368E+01 (-0.5101312E+01) + number of electron 762.0000043 magnetization 0.0000000 + augmentation part -15.7428480 magnetization 0.0060505 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54835.07453579 + -Hartree energ DENC = -10983.71101571 + -exchange EXHF = 2067.65438962 + -V(xc)+E(xc) XCENC = 1529.83649761 + PAW double counting = 61685.28753930 -61079.11818082 + entropy T*S EENTRO = -0.01917303 + eigenvalues EBANDS = -4697.72738306 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.75890388 eV + + energy without entropy = -1018.73973085 energy(sigma->0) = -1018.74931737 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 13) --------------------------------------- + + + POTLOK: cpu time 0.2946: real time 0.2952 + SETDIJ: cpu time 3.7079: real time 3.7092 + EDDAV: cpu time 27.3511: real time 27.3700 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0798: real time 0.0798 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.4358: real time 31.4567 + + eigenvalue-minimisations : 2608 + total energy-change (2. order) : 0.3318343E+01 (-0.9106573E+01) + number of electron 762.0000043 magnetization 0.0000000 + augmentation part -15.8122109 magnetization -0.0066348 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54835.07453579 + -Hartree energ DENC = -10983.40876230 + -exchange EXHF = 2069.07567554 + -V(xc)+E(xc) XCENC = 1529.81651176 + PAW double counting = 61689.28019050 -61083.82458857 + entropy T*S EENTRO = -0.07207649 + eigenvalues EBANDS = -4695.34593347 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1015.44056082 eV + + energy without entropy = -1015.36848434 energy(sigma->0) = -1015.40452258 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 14) --------------------------------------- + + + POTLOK: cpu time 0.2798: real time 0.2958 + SETDIJ: cpu time 3.7127: real time 3.7145 + EDDAV: cpu time 28.0056: real time 28.0266 + DOS: cpu time 0.0019: real time 0.0021 + CHARGE: cpu time 0.0784: real time 0.0784 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.0792: real time 32.1183 + + eigenvalue-minimisations : 2896 + total energy-change (2. order) :-0.2622994E+01 (-0.3276233E+01) + number of electron 762.0000043 magnetization 0.0000000 + augmentation part -15.8921704 magnetization -0.0032787 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54835.07453579 + -Hartree energ DENC = -10985.56791493 + -exchange EXHF = 2067.32194339 + -V(xc)+E(xc) XCENC = 1529.74183872 + PAW double counting = 61686.08019047 -61079.96808586 + entropy T*S EENTRO = -0.03153019 + eigenvalues EBANDS = -4694.67841887 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.06355506 eV + + energy without entropy = -1018.03202487 energy(sigma->0) = -1018.04778996 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 15) --------------------------------------- + + + POTLOK: cpu time 0.2805: real time 0.2940 + SETDIJ: cpu time 3.7004: real time 3.7021 + EDDAV: cpu time 26.5090: real time 26.5261 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0947: real time 0.0947 + MIXING: cpu time 0.0007: real time 0.0013 + -------------------------------------------- + LOOP: cpu time 30.5871: real time 30.6201 + + eigenvalue-minimisations : 2440 + total energy-change (2. order) : 0.2599499E+01 (-0.1292331E+02) + number of electron 762.0000043 magnetization 0.0000000 + augmentation part -15.9204397 magnetization -0.0030520 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54835.07453579 + -Hartree energ DENC = -10991.75078172 + -exchange EXHF = 2071.12474773 + -V(xc)+E(xc) XCENC = 1530.06245545 + PAW double counting = 61698.15609476 -61092.97664977 + entropy T*S EENTRO = -0.04682836 + eigenvalues EBANDS = -4689.07151673 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1015.46405642 eV + + energy without entropy = -1015.41722806 energy(sigma->0) = -1015.44064224 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 16) --------------------------------------- + + + POTLOK: cpu time 0.2812: real time 0.2965 + SETDIJ: cpu time 3.7011: real time 3.7029 + EDDAV: cpu time 28.1473: real time 28.1656 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.2092: real time 32.2446 + + eigenvalue-minimisations : 2976 + total energy-change (2. order) :-0.3476293E+01 (-0.4798339E+01) + number of electron 762.0000043 magnetization -0.0000000 + augmentation part -15.7717352 magnetization -0.0012669 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54835.07453579 + -Hartree energ DENC = -10984.52335542 + -exchange EXHF = 2067.28571132 + -V(xc)+E(xc) XCENC = 1529.82264915 + PAW double counting = 61685.80869942 -61079.65822004 + entropy T*S EENTRO = -0.04300118 + eigenvalues EBANDS = -4696.67125464 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.94034917 eV + + energy without entropy = -1018.89734799 energy(sigma->0) = -1018.91884858 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 17) --------------------------------------- + + + POTLOK: cpu time 0.2793: real time 0.2979 + SETDIJ: cpu time 3.6993: real time 3.7012 + EDDAV: cpu time 26.7509: real time 26.7686 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0806: real time 0.0806 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.8127: real time 30.8508 + + eigenvalue-minimisations : 2592 + total energy-change (2. order) : 0.3050991E+01 (-0.9988974E+01) + number of electron 762.0000043 magnetization 0.0000000 + augmentation part -15.8219861 magnetization -0.0065427 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54835.07453579 + -Hartree energ DENC = -10983.68748475 + -exchange EXHF = 2068.60685028 + -V(xc)+E(xc) XCENC = 1529.82329686 + PAW double counting = 61690.40683815 -61084.83003566 + entropy T*S EENTRO = -0.07260846 + eigenvalues EBANDS = -4695.17463705 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1015.88935842 eV + + energy without entropy = -1015.81674996 energy(sigma->0) = -1015.85305419 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 18) --------------------------------------- + + + POTLOK: cpu time 0.2953: real time 0.2954 + SETDIJ: cpu time 3.6984: real time 3.7004 + EDDAV: cpu time 28.0087: real time 28.0272 + DOS: cpu time 0.0018: real time 0.0018 + CHARGE: cpu time 0.0784: real time 0.0784 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.0835: real time 32.1041 + + eigenvalue-minimisations : 2872 + total energy-change (2. order) :-0.2277469E+01 (-0.3485536E+01) + number of electron 762.0000043 magnetization -0.0000000 + augmentation part -15.8917029 magnetization -0.0094255 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54835.07453579 + -Hartree energ DENC = -10985.50269432 + -exchange EXHF = 2067.23996389 + -V(xc)+E(xc) XCENC = 1529.72310847 + PAW double counting = 61687.35321652 -61081.13424776 + entropy T*S EENTRO = -0.03844653 + eigenvalues EBANDS = -4694.84615006 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.16682757 eV + + energy without entropy = -1018.12838105 energy(sigma->0) = -1018.14760431 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 19) --------------------------------------- + + + POTLOK: cpu time 0.2808: real time 0.2953 + SETDIJ: cpu time 3.6984: real time 3.7002 + EDDAV: cpu time 26.9597: real time 26.9779 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0804: real time 0.0804 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.0219: real time 31.0563 + + eigenvalue-minimisations : 2392 + total energy-change (2. order) : 0.2912327E+01 (-0.1146718E+02) + number of electron 762.0000043 magnetization 0.0000000 + augmentation part -15.9383499 magnetization 0.0110285 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54835.07453579 + -Hartree energ DENC = -10991.21696256 + -exchange EXHF = 2070.60978508 + -V(xc)+E(xc) XCENC = 1530.04832538 + PAW double counting = 61696.81205927 -61091.43173311 + entropy T*S EENTRO = -0.04657782 + eigenvalues EBANDS = -4689.06781853 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1015.25450008 eV + + energy without entropy = -1015.20792226 energy(sigma->0) = -1015.23121117 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 20) --------------------------------------- + + + POTLOK: cpu time 0.2820: real time 0.2947 + SETDIJ: cpu time 3.7003: real time 3.7019 + EDDAV: cpu time 28.1620: real time 28.1785 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0778: real time 0.0779 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 32.2247: real time 32.2554 + + eigenvalue-minimisations : 2968 + total energy-change (2. order) :-0.3618130E+01 (-0.5228524E+01) + number of electron 762.0000043 magnetization -0.0000000 + augmentation part -15.7584737 magnetization -0.0132296 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54835.07453579 + -Hartree energ DENC = -10983.96516869 + -exchange EXHF = 2067.48289901 + -V(xc)+E(xc) XCENC = 1529.84156291 + PAW double counting = 61687.49349399 -61081.24173838 + entropy T*S EENTRO = -0.02510737 + eigenvalues EBANDS = -4697.49699388 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.87263019 eV + + energy without entropy = -1018.84752283 energy(sigma->0) = -1018.86007651 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 21) --------------------------------------- + + + POTLOK: cpu time 0.2797: real time 0.2959 + SETDIJ: cpu time 3.7047: real time 3.7064 + EDDAV: cpu time 26.7656: real time 26.7827 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0803: real time 0.0804 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.8327: real time 30.8678 + + eigenvalue-minimisations : 2624 + total energy-change (2. order) : 0.3383914E+01 (-0.7555779E+01) + number of electron 762.0000043 magnetization 0.0000000 + augmentation part -15.8708622 magnetization -0.0020975 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54835.07453579 + -Hartree energ DENC = -10982.86531701 + -exchange EXHF = 2068.56481365 + -V(xc)+E(xc) XCENC = 1529.78507596 + PAW double counting = 61690.98270572 -61085.26664642 + entropy T*S EENTRO = -0.08386223 + eigenvalues EBANDS = -4695.64390769 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1015.48871581 eV + + energy without entropy = -1015.40485359 energy(sigma->0) = -1015.44678470 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 22) --------------------------------------- + + + POTLOK: cpu time 0.2791: real time 0.2953 + SETDIJ: cpu time 3.7024: real time 3.7042 + EDDAV: cpu time 28.0010: real time 28.0190 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0783: real time 0.0783 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.0632: real time 32.0991 + + eigenvalue-minimisations : 2880 + total energy-change (2. order) :-0.2283567E+01 (-0.2900823E+01) + number of electron 762.0000043 magnetization -0.0000000 + augmentation part -15.9511781 magnetization -0.0089588 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54835.07453579 + -Hartree energ DENC = -10985.33546768 + -exchange EXHF = 2067.47487383 + -V(xc)+E(xc) XCENC = 1529.74862657 + PAW double counting = 61689.27640987 -61082.88870481 + entropy T*S EENTRO = -0.01817033 + eigenvalues EBANDS = -4695.06827199 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.77228232 eV + + energy without entropy = -1017.75411200 energy(sigma->0) = -1017.76319716 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 23) --------------------------------------- + + + POTLOK: cpu time 0.2960: real time 0.2961 + SETDIJ: cpu time 3.7033: real time 3.7051 + EDDAV: cpu time 26.7428: real time 26.7619 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0794: real time 0.0795 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.8240: real time 30.8450 + + eigenvalue-minimisations : 2440 + total energy-change (2. order) : 0.2934667E+01 (-0.1157097E+02) + number of electron 762.0000043 magnetization 0.0000000 + augmentation part -15.9248301 magnetization 0.0137522 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54835.07453579 + -Hartree energ DENC = -10991.50367613 + -exchange EXHF = 2071.92063130 + -V(xc)+E(xc) XCENC = 1530.10163327 + PAW double counting = 61700.62901169 -61095.20628801 + entropy T*S EENTRO = -0.03645750 + eigenvalues EBANDS = -4689.78089253 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.83761570 eV + + energy without entropy = -1014.80115820 energy(sigma->0) = -1014.81938695 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 24) --------------------------------------- + + + POTLOK: cpu time 0.2796: real time 0.2960 + SETDIJ: cpu time 3.7111: real time 3.7130 + EDDAV: cpu time 28.2003: real time 28.2210 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0790: real time 0.0790 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.2727: real time 32.3115 + + eigenvalue-minimisations : 3040 + total energy-change (2. order) :-0.4163921E+01 (-0.5386585E+01) + number of electron 762.0000043 magnetization -0.0000000 + augmentation part -15.7489051 magnetization 0.0071782 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54835.07453579 + -Hartree energ DENC = -10982.51084172 + -exchange EXHF = 2067.22571795 + -V(xc)+E(xc) XCENC = 1529.77819651 + PAW double counting = 61687.85056755 -61081.60430583 + entropy T*S EENTRO = -0.03133263 + eigenvalues EBANDS = -4698.74796090 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.00153686 eV + + energy without entropy = -1018.97020423 energy(sigma->0) = -1018.98587054 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 25) --------------------------------------- + + + POTLOK: cpu time 0.2937: real time 0.2939 + SETDIJ: cpu time 3.7057: real time 3.7076 + EDDAV: cpu time 26.9327: real time 26.9508 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0982: real time 0.0982 + MIXING: cpu time 0.0012: real time 0.0013 + -------------------------------------------- + LOOP: cpu time 31.0332: real time 31.0533 + + eigenvalue-minimisations : 2600 + total energy-change (2. order) : 0.3722203E+01 (-0.4563886E+01) + number of electron 762.0000043 magnetization -0.0000000 + augmentation part -16.0203857 magnetization 0.0007129 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54835.07453579 + -Hartree energ DENC = -10981.78833333 + -exchange EXHF = 2067.51915515 + -V(xc)+E(xc) XCENC = 1529.74565601 + PAW double counting = 61687.58473825 -61081.60264237 + entropy T*S EENTRO = -0.04195091 + eigenvalues EBANDS = -4695.73437852 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1015.27933351 eV + + energy without entropy = -1015.23738260 energy(sigma->0) = -1015.25835805 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 26) --------------------------------------- + + + POTLOK: cpu time 0.2863: real time 0.3003 + SETDIJ: cpu time 3.7062: real time 3.7080 + EDDAV: cpu time 28.0797: real time 28.0991 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.1528: real time 32.1879 + + eigenvalue-minimisations : 2968 + total energy-change (2. order) :-0.1604153E+01 (-0.2298386E+01) + number of electron 762.0000043 magnetization 0.0000000 + augmentation part -16.0129066 magnetization -0.0167739 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54835.07453579 + -Hartree energ DENC = -10986.56791095 + -exchange EXHF = 2068.92721471 + -V(xc)+E(xc) XCENC = 1529.92395142 + PAW double counting = 61690.15106183 -61083.29953989 + entropy T*S EENTRO = -0.04795202 + eigenvalues EBANDS = -4695.00873377 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1016.88348646 eV + + energy without entropy = -1016.83553444 energy(sigma->0) = -1016.85951045 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 27) --------------------------------------- + + + POTLOK: cpu time 0.2811: real time 0.2966 + SETDIJ: cpu time 3.7106: real time 3.7119 + EDDAV: cpu time 26.9539: real time 26.9722 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0797: real time 0.0797 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.0279: real time 31.0629 + + eigenvalue-minimisations : 2608 + total energy-change (2. order) : 0.8763362E+00 (-0.1368326E+02) + number of electron 762.0000043 magnetization 0.0000000 + augmentation part -15.9762035 magnetization 0.0007641 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54835.07453579 + -Hartree energ DENC = -10991.97791040 + -exchange EXHF = 2070.86059877 + -V(xc)+E(xc) XCENC = 1530.15518796 + PAW double counting = 61694.50196497 -61088.73446000 + entropy T*S EENTRO = -0.02605930 + eigenvalues EBANDS = -4689.82489447 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1016.00715026 eV + + energy without entropy = -1015.98109096 energy(sigma->0) = -1015.99412061 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 28) --------------------------------------- + + + POTLOK: cpu time 0.2821: real time 0.2966 + SETDIJ: cpu time 3.6983: real time 3.6997 + EDDAV: cpu time 28.1788: real time 28.1984 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.2394: real time 32.2748 + + eigenvalue-minimisations : 2992 + total energy-change (2. order) :-0.2849041E+01 (-0.4067074E+01) + number of electron 762.0000043 magnetization -0.0000000 + augmentation part -15.8088888 magnetization 0.0571780 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54835.07453579 + -Hartree energ DENC = -10980.16095847 + -exchange EXHF = 2066.79464620 + -V(xc)+E(xc) XCENC = 1529.69796706 + PAW double counting = 61675.77862831 -61069.26343643 + entropy T*S EENTRO = -0.02163741 + eigenvalues EBANDS = -4700.71982266 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.85619118 eV + + energy without entropy = -1018.83455377 energy(sigma->0) = -1018.84537247 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 29) --------------------------------------- + + + POTLOK: cpu time 0.3018: real time 0.3019 + SETDIJ: cpu time 3.7118: real time 3.7139 + EDDAV: cpu time 26.9188: real time 26.9364 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0800: real time 0.0800 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.0148: real time 31.0346 + + eigenvalue-minimisations : 2536 + total energy-change (2. order) : 0.4086273E+01 (-0.3411413E+01) + number of electron 762.0000043 magnetization 0.0000000 + augmentation part -16.1501436 magnetization 0.0741557 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54835.07453579 + -Hartree energ DENC = -10981.92341896 + -exchange EXHF = 2068.67444643 + -V(xc)+E(xc) XCENC = 1529.85775004 + PAW double counting = 61677.33903995 -61070.98831777 + entropy T*S EENTRO = -0.03790956 + eigenvalues EBANDS = -4696.72993063 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1014.76991828 eV + + energy without entropy = -1014.73200873 energy(sigma->0) = -1014.75096350 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 30) --------------------------------------- + + + POTLOK: cpu time 0.2953: real time 0.2954 + SETDIJ: cpu time 3.7111: real time 3.7129 + EDDAV: cpu time 27.7182: real time 27.7371 + DOS: cpu time 0.0017: real time 0.0017 + CHARGE: cpu time 0.0799: real time 0.0800 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.8071: real time 31.8280 + + eigenvalue-minimisations : 2992 + total energy-change (2. order) :-0.1740410E+01 (-0.1814850E+01) + number of electron 762.0000043 magnetization -0.0000000 + augmentation part -16.1338072 magnetization 0.1521680 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54835.07453579 + -Hartree energ DENC = -10982.79385659 + -exchange EXHF = 2069.39160212 + -V(xc)+E(xc) XCENC = 1529.99472320 + PAW double counting = 61673.57348008 -61066.39232259 + entropy T*S EENTRO = -0.03431639 + eigenvalues EBANDS = -4699.28806067 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1016.51032863 eV + + energy without entropy = -1016.47601224 energy(sigma->0) = -1016.49317043 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 31) --------------------------------------- + + + POTLOK: cpu time 0.2821: real time 0.2978 + SETDIJ: cpu time 3.7077: real time 3.7095 + EDDAV: cpu time 27.2899: real time 27.3077 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0785: real time 0.0785 + MIXING: cpu time 0.0008: real time 0.0008 + 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see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 32) --------------------------------------- + + + POTLOK: cpu time 0.2968: real time 0.2969 + SETDIJ: cpu time 3.6975: real time 3.6992 + EDDAV: cpu time 27.5026: real time 27.5196 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0760: real time 0.0767 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.5752: real time 31.5947 + + eigenvalue-minimisations : 2840 + total energy-change (2. order) :-0.2385458E+01 (-0.1701761E+01) + number of electron 762.0000043 magnetization -0.0000000 + augmentation part -16.2965919 magnetization 0.1805028 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54835.07453579 + -Hartree energ DENC = -10979.39069462 + -exchange EXHF = 2067.46631443 + -V(xc)+E(xc) XCENC = 1529.85514908 + PAW double counting = 61657.62631872 -61050.39802102 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.42341470 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.22592589 eV + + energy without entropy = -1017.22592589 energy(sigma->0) = -1017.22592589 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 33) --------------------------------------- + + + POTLOK: cpu time 0.2845: real time 0.3010 + SETDIJ: cpu time 3.7044: real time 3.7060 + EDDAV: cpu time 26.8606: real time 26.8777 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0772: real time 0.0777 + MIXING: cpu 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exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 34) --------------------------------------- + + + POTLOK: cpu time 0.2853: real time 0.3022 + SETDIJ: cpu time 3.7048: real time 3.7067 + EDDAV: cpu time 27.3609: real time 27.3798 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0788: real time 0.0788 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.4322: real time 31.4700 + + eigenvalue-minimisations : 2896 + total energy-change (2. order) :-0.9319445E+00 (-0.6439595E+00) + number of electron 762.0000043 magnetization 0.0000000 + augmentation part -16.1962718 magnetization 0.2301844 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54835.07453579 + -Hartree energ DENC = -10980.21771172 + -exchange EXHF = 2070.29778859 + -V(xc)+E(xc) XCENC = 1530.09775051 + PAW double counting = 61642.24075246 -61034.23785819 + entropy T*S EENTRO = -0.01786051 + eigenvalues EBANDS = -4703.61082409 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1016.40954073 eV + + energy without entropy = -1016.39168023 energy(sigma->0) = -1016.40061048 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 19( 35) --------------------------------------- + + + POTLOK: cpu time 0.2947: real time 0.2948 + SETDIJ: cpu time 3.6985: real time 3.7003 + EDDAV: cpu time 27.3128: real time 27.3320 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0791: real 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0.2139 + LOOP+: cpu time 1325.6227: real time 1326.9592 + + +--------------------------------------- Ionic step 20 ------------------------------------------- + + + + +--------------------------------------- Iteration 20( 1) --------------------------------------- + + + POTLOK: cpu time 0.2709: real time 0.2711 + SETDIJ: cpu time 3.7111: real time 3.7131 + EDDAV: cpu time 26.7091: real time 26.7265 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0783: real time 0.0783 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.7719: real time 30.7915 + + eigenvalue-minimisations : 2408 + total energy-change (2. order) : 0.4155757E+01 (-0.2581049E+02) + number of electron 762.0000045 magnetization 0.0000000 + augmentation part -16.1950810 magnetization 0.1570080 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54913.87090367 + -Hartree energ DENC = -10910.74950783 + -exchange EXHF = 2069.68977639 + -V(xc)+E(xc) XCENC = 1529.64218884 + PAW double counting = 61632.18292695 -61024.23176033 + entropy T*S EENTRO = -0.00345016 + eigenvalues EBANDS = -4687.40582847 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1010.63360028 eV + + energy without entropy = -1010.63015012 energy(sigma->0) = -1010.63187520 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 20( 2) --------------------------------------- + + + POTLOK: cpu time 0.2824: real time 0.2963 + SETDIJ: cpu time 3.7094: real time 3.7107 + EDDAV: cpu time 27.6115: real time 27.6302 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.6837: real time 31.7176 + + eigenvalue-minimisations : 3088 + total energy-change (2. order) :-0.8146404E+01 (-0.6463015E+01) + number of electron 762.0000047 magnetization -0.0000000 + augmentation part -16.1840417 magnetization 0.2246750 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54913.87090367 + -Hartree energ DENC = -10908.25378170 + -exchange EXHF = 2068.04114578 + -V(xc)+E(xc) XCENC = 1529.07389900 + PAW double counting = 61591.81920450 -60983.71008116 + entropy T*S EENTRO = -0.00320446 + eigenvalues EBANDS = -4695.98924032 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.78000403 eV + + energy without entropy = -1018.77679957 energy(sigma->0) = -1018.77840180 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 20( 3) --------------------------------------- + + + POTLOK: cpu time 0.2795: real time 0.2949 + SETDIJ: cpu time 3.7080: real time 3.7098 + EDDAV: cpu time 27.3293: real time 27.3472 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0805: real time 0.0805 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.3996: real time 31.4348 + + eigenvalue-minimisations : 2920 + total energy-change (2. order) : 0.3035653E+01 (-0.2121183E+01) + number of electron 762.0000048 magnetization 0.0000000 + augmentation part -16.2384285 magnetization 0.2202814 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54913.87090367 + -Hartree energ DENC = -10907.39168640 + -exchange EXHF = 2069.36512133 + -V(xc)+E(xc) XCENC = 1529.41750281 + PAW double counting = 61519.68356165 -60911.83898873 + entropy T*S EENTRO = -0.00244606 + eigenvalues EBANDS = -4695.21946958 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1015.74435064 eV + + energy without entropy = -1015.74190458 energy(sigma->0) = -1015.74312761 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 20( 4) --------------------------------------- + + + POTLOK: cpu time 0.2921: real time 0.2962 + SETDIJ: cpu time 3.6963: real time 3.6976 + EDDAV: cpu time 27.3164: real time 27.3363 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0787: real time 0.0787 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.3858: real time 31.4112 + + eigenvalue-minimisations : 2888 + total energy-change (2. order) :-0.3634033E+01 (-0.3807248E+01) + number of electron 762.0000049 magnetization -0.0000000 + augmentation part -16.2202227 magnetization 0.1914470 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54913.87090367 + -Hartree energ DENC = -10904.57732633 + -exchange EXHF = 2068.17536003 + -V(xc)+E(xc) XCENC = 1529.04678479 + PAW double counting = 61475.12252695 -60866.94036578 + entropy T*S EENTRO = -0.02800474 + eigenvalues EBANDS = -4700.41941283 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.37838358 eV + + energy without entropy = -1019.35037884 energy(sigma->0) = -1019.36438121 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 20( 5) --------------------------------------- + + + POTLOK: cpu time 0.2813: real time 0.2956 + SETDIJ: cpu time 3.6919: real time 3.6937 + EDDAV: cpu time 27.2528: real time 27.2716 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0786: real time 0.0786 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.3069: real time 31.3418 + + eigenvalue-minimisations : 2824 + total energy-change (2. order) : 0.2414535E+01 (-0.1479232E+01) + number of electron 762.0000049 magnetization -0.0000000 + augmentation part -16.4770827 magnetization 0.2161490 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54913.87090367 + -Hartree energ DENC = -10905.48955850 + -exchange EXHF = 2068.26649537 + -V(xc)+E(xc) XCENC = 1529.15528469 + PAW double counting = 61440.50074171 -60832.29568452 + entropy T*S EENTRO = -0.02745107 + eigenvalues EBANDS = -4697.31573043 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1016.96384842 eV + + energy without entropy = -1016.93639735 energy(sigma->0) = -1016.95012288 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 20( 6) --------------------------------------- + + + POTLOK: cpu time 0.2959: real time 0.2965 + SETDIJ: cpu time 3.6949: real time 3.6962 + EDDAV: cpu time 27.6502: real time 27.6672 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.7207: real time 31.7395 + + eigenvalue-minimisations : 2928 + total energy-change (2. order) :-0.9572792E+00 (-0.1035088E+01) + number of electron 762.0000050 magnetization -0.0000000 + augmentation part -16.4642516 magnetization 0.2931003 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54913.87090367 + -Hartree energ DENC = -10905.30394235 + -exchange EXHF = 2068.94291390 + -V(xc)+E(xc) XCENC = 1529.22881782 + PAW double counting = 61421.78622837 -60812.87646440 + entropy T*S EENTRO = -0.00289400 + eigenvalues EBANDS = -4699.93784126 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.92112760 eV + + energy without entropy = -1017.91823359 energy(sigma->0) = -1017.91968059 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 20( 7) --------------------------------------- + + + POTLOK: cpu time 0.2794: real time 0.2958 + SETDIJ: cpu time 3.6982: real time 3.6999 + EDDAV: cpu time 27.1860: real time 27.2036 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0787: real time 0.0787 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.2446: real time 31.2803 + + eigenvalue-minimisations : 2784 + total energy-change (2. order) : 0.1862347E+01 (-0.1089156E+01) + number of electron 762.0000050 magnetization -0.0000000 + augmentation part -16.2991481 magnetization 0.2614509 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54913.87090367 + -Hartree energ DENC = -10904.05026628 + -exchange EXHF = 2070.03017123 + -V(xc)+E(xc) XCENC = 1529.56097341 + PAW double counting = 61408.65281104 -60799.83946943 + entropy T*S EENTRO = -0.00005076 + eigenvalues EBANDS = -4700.65500368 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1016.05878015 eV + + energy without entropy = -1016.05872939 energy(sigma->0) = -1016.05875477 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 20( 8) --------------------------------------- + + + POTLOK: cpu time 0.2787: real time 0.2959 + SETDIJ: cpu time 3.6969: real time 3.6981 + EDDAV: cpu time 27.3626: real time 27.3809 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0792: real time 0.0792 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 31.4198: real time 31.4565 + + eigenvalue-minimisations : 2944 + total energy-change (2. order) :-0.3374631E+01 (-0.3540457E+01) + number of electron 762.0000050 magnetization 0.0000000 + augmentation part -16.3064115 magnetization 0.2115712 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54913.87090367 + -Hartree energ DENC = -10900.96833054 + -exchange EXHF = 2068.19469428 + -V(xc)+E(xc) XCENC = 1529.04122626 + PAW double counting = 61400.78548026 -60792.10007129 + entropy T*S EENTRO = -0.02373160 + eigenvalues EBANDS = -4704.60473311 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.43341140 eV + + energy without entropy = -1019.40967980 energy(sigma->0) = -1019.42154560 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 20( 9) --------------------------------------- + + + POTLOK: cpu time 0.3040: real time 0.3188 + SETDIJ: cpu time 3.6993: real time 3.7011 + EDDAV: cpu time 27.5264: real time 27.5450 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0785: real time 0.0785 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.6106: real time 31.6457 + + eigenvalue-minimisations : 2840 + total energy-change (2. order) : 0.2115387E+01 (-0.8999186E+00) + number of electron 762.0000050 magnetization -0.0000000 + augmentation part -16.5762157 magnetization 0.2457713 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54913.87090367 + -Hartree energ DENC = -10901.92904029 + -exchange EXHF = 2067.98172650 + -V(xc)+E(xc) XCENC = 1528.99077803 + PAW double counting = 61390.17173028 -60781.43370627 + entropy T*S EENTRO = -0.00092240 + eigenvalues EBANDS = -4701.34064432 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.31802414 eV + + energy without entropy = -1017.31710174 energy(sigma->0) = -1017.31756294 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 20( 10) --------------------------------------- + + + POTLOK: cpu time 0.2793: real time 0.2950 + SETDIJ: cpu time 3.7119: real time 3.7132 + EDDAV: cpu time 27.3470: real time 27.3664 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0800: real time 0.0800 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.4205: real time 31.4570 + + eigenvalue-minimisations : 2888 + total energy-change (2. order) :-0.3946905E+00 (-0.6948023E+00) + number of electron 762.0000050 magnetization -0.0000000 + augmentation part -16.5341098 magnetization 0.3182627 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54913.87090367 + -Hartree energ DENC = -10904.71190478 + -exchange EXHF = 2069.64033704 + -V(xc)+E(xc) XCENC = 1529.23105970 + PAW double counting = 61385.81125920 -60776.42910798 + entropy T*S EENTRO = -0.00369306 + eigenvalues EBANDS = -4701.49271915 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.71271469 eV + + energy without entropy = -1017.70902163 energy(sigma->0) = -1017.71086816 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 20( 11) --------------------------------------- + + + POTLOK: cpu time 0.2956: real time 0.2957 + SETDIJ: cpu time 3.6938: real time 3.6955 + EDDAV: cpu time 27.1051: real time 27.1248 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.1748: real time 31.1963 + + eigenvalue-minimisations : 2712 + total energy-change (2. order) : 0.1515371E+01 (-0.9413873E+00) + number of electron 762.0000050 magnetization -0.0000000 + augmentation part -16.3557071 magnetization 0.2760155 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54913.87090367 + -Hartree energ DENC = -10904.00785113 + -exchange EXHF = 2070.20201554 + -V(xc)+E(xc) XCENC = 1529.55832081 + PAW double counting = 61385.17068717 -60775.96183661 + entropy T*S EENTRO = -0.00002570 + eigenvalues EBANDS = -4701.40070776 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1016.19734335 eV + + energy without entropy = -1016.19731765 energy(sigma->0) = -1016.19733050 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 20( 12) --------------------------------------- + + + POTLOK: cpu time 0.2828: real time 0.2957 + SETDIJ: cpu time 3.6982: real time 3.7001 + EDDAV: cpu time 27.3898: real time 27.4086 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0788: real time 0.0797 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.4520: real time 31.4865 + + eigenvalue-minimisations : 2896 + total energy-change (2. order) :-0.3146888E+01 (-0.3318217E+01) + number of electron 762.0000050 magnetization 0.0000000 + augmentation part -16.3498097 magnetization 0.2356022 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54913.87090367 + -Hartree energ DENC = -10900.95767688 + -exchange EXHF = 2068.21295129 + -V(xc)+E(xc) XCENC = 1529.02445982 + PAW double counting = 61383.82850407 -60774.82132972 + entropy T*S EENTRO = -0.01375008 + eigenvalues EBANDS = -4704.85944373 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.34423090 eV + + energy without entropy = -1019.33048082 energy(sigma->0) = -1019.33735586 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 20( 13) --------------------------------------- + + + POTLOK: cpu time 0.3026: real time 0.3027 + SETDIJ: cpu time 3.6888: real time 3.6908 + EDDAV: cpu time 27.5016: real time 27.5209 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.5732: real time 31.5946 + + eigenvalue-minimisations : 2864 + total energy-change (2. order) : 0.1986719E+01 (-0.7681732E+00) + number of electron 762.0000050 magnetization -0.0000000 + augmentation part -16.6088457 magnetization 0.2562906 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54913.87090367 + -Hartree energ DENC = -10901.46701355 + -exchange EXHF = 2068.00444402 + -V(xc)+E(xc) XCENC = 1528.95646106 + PAW double counting = 61380.12926331 -60771.08620823 + entropy T*S EENTRO = -0.00004568 + eigenvalues EBANDS = -4702.13646686 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.35751159 eV + + energy without entropy = -1017.35746591 energy(sigma->0) = -1017.35748875 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 20( 14) --------------------------------------- + + + POTLOK: cpu time 0.2818: real time 0.2960 + SETDIJ: cpu time 3.7556: real time 3.7576 + EDDAV: cpu time 27.4045: real time 27.4243 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0773: real time 0.0773 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.5216: real time 31.5576 + + eigenvalue-minimisations : 2896 + total energy-change (2. order) :-0.3287937E+00 (-0.6366721E+00) + number of electron 762.0000050 magnetization -0.0000000 + augmentation part -16.5491348 magnetization 0.3144324 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54913.87090367 + -Hartree energ DENC = -10904.57656522 + -exchange EXHF = 2069.78914068 + -V(xc)+E(xc) XCENC = 1529.23381953 + PAW double counting = 61380.07100254 -60770.44893773 + entropy T*S EENTRO = -0.00463868 + eigenvalues EBANDS = -4701.99218071 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.68630527 eV + + energy without entropy = -1017.68166659 energy(sigma->0) = -1017.68398593 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 20( 15) --------------------------------------- + + + POTLOK: cpu time 0.2791: real time 0.2970 + SETDIJ: cpu time 3.7260: real time 3.7280 + EDDAV: cpu time 27.0542: real time 27.0738 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0788: real time 0.0788 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.1405: real time 31.1800 + + eigenvalue-minimisations : 2656 + total energy-change (2. order) : 0.1363439E+01 (-0.8471621E+00) + number of electron 762.0000050 magnetization -0.0000000 + augmentation part -16.3763786 magnetization 0.2774118 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54913.87090367 + -Hartree energ DENC = -10903.74167259 + -exchange EXHF = 2069.98247273 + -V(xc)+E(xc) XCENC = 1529.50185180 + PAW double counting = 61381.73158114 -60772.32224901 + entropy T*S EENTRO = -0.00004286 + eigenvalues EBANDS = -4701.71686222 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1016.32286666 eV + + energy without entropy = -1016.32282381 energy(sigma->0) = -1016.32284524 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 20( 16) --------------------------------------- + + + POTLOK: cpu time 0.2784: real time 0.2942 + SETDIJ: cpu time 3.6956: real time 3.6975 + EDDAV: cpu time 27.3727: real time 27.3911 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0791: real time 0.0791 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.4281: real time 31.4642 + + eigenvalue-minimisations : 2880 + total energy-change (2. order) :-0.2818757E+01 (-0.2850478E+01) + number of electron 762.0000050 magnetization 0.0000000 + augmentation part -16.3990430 magnetization 0.2404610 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54913.87090367 + -Hartree energ DENC = -10900.74310848 + -exchange EXHF = 2068.02487788 + -V(xc)+E(xc) XCENC = 1528.99219052 + PAW double counting = 61381.80435412 -60772.61236228 + entropy T*S EENTRO = -0.00595160 + eigenvalues EBANDS = -4704.84367790 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.14162342 eV + + energy without entropy = -1019.13567181 energy(sigma->0) = -1019.13864761 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 20( 17) --------------------------------------- + + + POTLOK: cpu time 0.2778: real time 0.2947 + SETDIJ: cpu time 3.6949: real time 3.6962 + EDDAV: cpu time 27.5626: real time 27.5809 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0794: real time 0.0795 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.6169: real time 31.6535 + + eigenvalue-minimisations : 2896 + total energy-change (2. order) : 0.1821079E+01 (-0.7017580E+00) + number of electron 762.0000050 magnetization -0.0000000 + augmentation part -16.6277428 magnetization 0.2545744 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54913.87090367 + -Hartree energ DENC = -10901.51071398 + -exchange EXHF = 2068.22912484 + -V(xc)+E(xc) XCENC = 1528.97258612 + PAW double counting = 61380.22518356 -60770.96922723 + entropy T*S EENTRO = -0.00000914 + eigenvalues EBANDS = -4702.50954310 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.32054460 eV + + energy without entropy = -1017.32053546 energy(sigma->0) = -1017.32054003 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 20( 18) --------------------------------------- + + + POTLOK: cpu time 0.2958: real time 0.2959 + SETDIJ: cpu time 3.7068: real time 3.7085 + EDDAV: cpu time 27.3405: real time 27.3587 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.4232: real time 31.4432 + + eigenvalue-minimisations : 2944 + total energy-change (2. order) :-0.3733613E+00 (-0.5407637E+00) + number of electron 762.0000050 magnetization -0.0000000 + augmentation part -16.5365303 magnetization 0.3153416 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54913.87090367 + -Hartree energ DENC = -10904.37238511 + -exchange EXHF = 2069.75919862 + -V(xc)+E(xc) XCENC = 1529.22813844 + PAW double counting = 61380.87849138 -60771.09569881 + entropy T*S EENTRO = -0.00288194 + eigenvalues EBANDS = -4702.33082283 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.69390592 eV + + energy without entropy = -1017.69102398 energy(sigma->0) = -1017.69246495 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 20( 19) --------------------------------------- + + + POTLOK: cpu time 0.2776: real time 0.2957 + SETDIJ: cpu time 3.6963: real time 3.6975 + EDDAV: cpu time 27.0337: real time 27.0525 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0780: real time 0.0785 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.0879: real time 31.1265 + + eigenvalue-minimisations : 2664 + total energy-change (2. order) : 0.1519402E+01 (-0.9094240E+00) + number of electron 762.0000050 magnetization -0.0000000 + augmentation part -16.3637380 magnetization 0.2710647 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54913.87090367 + -Hartree energ DENC = -10903.56991378 + -exchange EXHF = 2070.10809584 + -V(xc)+E(xc) XCENC = 1529.52698505 + PAW double counting = 61383.63184305 -60774.19496882 + entropy T*S EENTRO = -0.00003376 + eigenvalues EBANDS = -4701.91856596 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1016.17450406 eV + + energy without entropy = -1016.17447029 energy(sigma->0) = -1016.17448718 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 20( 20) --------------------------------------- + + + POTLOK: cpu time 0.2825: real time 0.2962 + SETDIJ: cpu time 3.6908: real time 3.6928 + EDDAV: cpu time 27.2713: real time 27.2904 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0791: real time 0.0791 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.3260: real time 31.3609 + + eigenvalue-minimisations : 2872 + total energy-change (2. order) :-0.3202347E+01 (-0.3334440E+01) + number of electron 762.0000050 magnetization 0.0000000 + augmentation part -16.3659014 magnetization 0.2381997 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54913.87090367 + -Hartree energ DENC = -10900.82930429 + -exchange EXHF = 2068.18666861 + -V(xc)+E(xc) XCENC = 1528.98988462 + PAW double counting = 61385.05735127 -60775.88983643 + entropy T*S EENTRO = -0.00730854 + eigenvalues EBANDS = -4705.12636113 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.37685155 eV + + energy without entropy = -1019.36954302 energy(sigma->0) = -1019.37319729 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 20( 21) --------------------------------------- + + + POTLOK: cpu time 0.2794: real time 0.2962 + SETDIJ: cpu time 3.7092: real time 3.7111 + EDDAV: cpu time 27.5722: real time 27.5904 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0769: real time 0.0778 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.6400: real time 31.6778 + + eigenvalue-minimisations : 2848 + total energy-change (2. order) : 0.2015326E+01 (-0.7726060E+00) + number of electron 762.0000050 magnetization 0.0000000 + augmentation part -16.6119253 magnetization 0.2516734 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54913.87090367 + -Hartree energ DENC = -10901.57037808 + -exchange EXHF = 2068.15449210 + -V(xc)+E(xc) XCENC = 1528.96221815 + PAW double counting = 61381.89522325 -60772.71308361 + entropy T*S EENTRO = -0.00001898 + eigenvalues EBANDS = -4702.33203314 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.36152599 eV + + energy without entropy = -1017.36150701 energy(sigma->0) = -1017.36151650 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 20( 22) --------------------------------------- + + + POTLOK: cpu time 0.2813: real time 0.2963 + SETDIJ: cpu time 3.6947: real time 3.6965 + EDDAV: cpu time 27.3356: real time 27.3557 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.3919: real time 31.4288 + + eigenvalue-minimisations : 2856 + total energy-change (2. order) :-0.3340101E+00 (-0.6248076E+00) + number of electron 762.0000050 magnetization -0.0000000 + augmentation part -16.5355767 magnetization 0.3031546 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54913.87090367 + -Hartree energ DENC = -10904.68703598 + -exchange EXHF = 2069.82650716 + -V(xc)+E(xc) XCENC = 1529.23764258 + PAW double counting = 61382.04905638 -60772.33706082 + entropy T*S EENTRO = -0.00373980 + eigenvalues EBANDS = -4702.02295995 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.69553611 eV + + energy without entropy = -1017.69179631 energy(sigma->0) = -1017.69366621 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 20( 23) --------------------------------------- + + + POTLOK: cpu time 0.2952: real time 0.2953 + SETDIJ: cpu time 3.7021: real time 3.7039 + EDDAV: cpu time 27.1023: real time 27.1203 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.1795: real time 31.1993 + + eigenvalue-minimisations : 2672 + total energy-change (2. order) : 0.1385980E+01 (-0.8648792E+00) + number of electron 762.0000050 magnetization -0.0000000 + augmentation part -16.3742235 magnetization 0.2617817 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54913.87090367 + -Hartree energ DENC = -10903.76311726 + -exchange EXHF = 2069.95280047 + -V(xc)+E(xc) XCENC = 1529.49307396 + PAW double counting = 61384.16599472 -60774.73305085 + entropy T*S EENTRO = -0.00001376 + eigenvalues EBANDS = -4701.66729811 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1016.30955651 eV + + energy without entropy = -1016.30954275 energy(sigma->0) = -1016.30954963 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 20( 24) --------------------------------------- + + + POTLOK: cpu time 0.2801: real time 0.2953 + SETDIJ: cpu time 3.7057: real time 3.7075 + EDDAV: cpu time 27.0793: real time 27.0967 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0793: real time 0.0793 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.1467: real time 31.1811 + + eigenvalue-minimisations : 2880 + total energy-change (2. order) :-0.2902714E+01 (-0.3078062E+01) + number of electron 762.0000050 magnetization 0.0000000 + augmentation part -16.3751378 magnetization 0.2375130 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54913.87090367 + -Hartree energ DENC = -10900.86512380 + -exchange EXHF = 2068.16900343 + -V(xc)+E(xc) XCENC = 1529.00150389 + PAW double counting = 61385.65671220 -60776.46367153 + entropy T*S EENTRO = -0.00553543 + eigenvalues EBANDS = -4704.94721357 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.21227048 eV + + energy without entropy = -1019.20673505 energy(sigma->0) = -1019.20950277 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 20( 25) --------------------------------------- + + + POTLOK: cpu time 0.2789: real time 0.2949 + SETDIJ: cpu time 3.6978: real time 3.6991 + EDDAV: cpu time 27.4825: real time 27.5017 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0785: real time 0.0785 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.5399: real time 31.5764 + + eigenvalue-minimisations : 2816 + total energy-change (2. order) : 0.1891225E+01 (-0.8091282E+00) + number of electron 762.0000050 magnetization 0.0000000 + augmentation part -16.5888645 magnetization 0.2531437 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54913.87090367 + -Hartree energ DENC = -10901.53532596 + -exchange EXHF = 2068.26259013 + -V(xc)+E(xc) XCENC = 1528.99141029 + PAW double counting = 61383.20342491 -60774.00877789 + entropy T*S EENTRO = -0.00002011 + eigenvalues EBANDS = -4702.47640127 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.32104556 eV + + energy without entropy = -1017.32102545 energy(sigma->0) = -1017.32103550 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 20( 26) --------------------------------------- + + + POTLOK: cpu time 0.2799: real time 0.2957 + SETDIJ: cpu time 3.6881: real time 3.6899 + EDDAV: cpu time 27.2758: real time 27.2953 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0782: real time 0.0782 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.3244: real time 31.3615 + + eigenvalue-minimisations : 2864 + total energy-change (2. order) :-0.4380179E+00 (-0.6350209E+00) + number of electron 762.0000050 magnetization -0.0000000 + augmentation part -16.5120603 magnetization 0.3041203 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54913.87090367 + -Hartree energ DENC = -10904.28320878 + -exchange EXHF = 2069.68573477 + -V(xc)+E(xc) XCENC = 1529.21904273 + PAW double counting = 61384.37061414 -60774.69917356 + entropy T*S EENTRO = -0.00227200 + eigenvalues EBANDS = -4702.29185508 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.75906345 eV + + energy without entropy = -1017.75679145 energy(sigma->0) = -1017.75792745 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 20( 27) --------------------------------------- + + + POTLOK: cpu time 0.2819: real time 0.2959 + SETDIJ: cpu time 3.6905: real time 3.6917 + EDDAV: cpu time 27.0767: real time 27.0960 + DOS: cpu time 0.0014: real time 0.0013 + CHARGE: cpu time 0.0788: real time 0.0788 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.1302: real time 31.1647 + + eigenvalue-minimisations : 2696 + total energy-change (2. order) : 0.1611512E+01 (-0.1003631E+01) + number of electron 762.0000050 magnetization -0.0000000 + augmentation part -16.3446527 magnetization 0.2624189 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54913.87090367 + -Hartree energ DENC = -10903.72980582 + -exchange EXHF = 2070.13258656 + -V(xc)+E(xc) XCENC = 1529.52874131 + PAW double counting = 61386.90134645 -60777.57283967 + entropy T*S EENTRO = -0.00001899 + eigenvalues EBANDS = -4701.64961544 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1016.14755128 eV + + energy without entropy = -1016.14753229 energy(sigma->0) = -1016.14754178 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 20( 28) --------------------------------------- + + + POTLOK: cpu time 0.3013: real time 0.3051 + SETDIJ: cpu time 3.7031: real time 3.7044 + EDDAV: cpu time 27.3794: real time 27.3973 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0878: real time 0.0878 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.4740: real time 31.4970 + + eigenvalue-minimisations : 2912 + total energy-change (2. order) :-0.3285381E+01 (-0.3534282E+01) + number of electron 762.0000050 magnetization 0.0000000 + augmentation part -16.3392083 magnetization 0.2358763 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54913.87090367 + -Hartree energ DENC = -10901.05132140 + -exchange EXHF = 2068.27843760 + -V(xc)+E(xc) XCENC = 1529.00765401 + PAW double counting = 61388.50387471 -60779.44282927 + entropy T*S EENTRO = -0.00916240 + eigenvalues EBANDS = -4704.96163954 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.43293196 eV + + energy without entropy = -1019.42376956 energy(sigma->0) = -1019.42835076 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 20( 29) --------------------------------------- + + + POTLOK: cpu time 0.2964: real time 0.2965 + SETDIJ: cpu time 3.6880: real time 3.6898 + EDDAV: cpu time 27.2675: real time 27.2851 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.3319: real time 31.3515 + + eigenvalue-minimisations : 2688 + total energy-change (2. order) : 0.2101767E+01 (-0.9092974E+00) + number of electron 762.0000050 magnetization 0.0000000 + augmentation part -16.5863482 magnetization 0.2458709 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54913.87090367 + -Hartree energ DENC = -10901.66485581 + -exchange EXHF = 2068.12372544 + -V(xc)+E(xc) XCENC = 1528.98003217 + PAW double counting = 61384.45284702 -60775.39984650 + entropy T*S EENTRO = -0.00007058 + eigenvalues EBANDS = -4702.06505060 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.33116453 eV + + energy without entropy = -1017.33109395 energy(sigma->0) = -1017.33112924 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 20( 30) --------------------------------------- + + + POTLOK: cpu time 0.2938: real time 0.2944 + SETDIJ: cpu time 3.6911: real time 3.6924 + EDDAV: cpu time 27.3152: real time 27.3342 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0784: real time 0.0784 + MIXING: cpu time 0.0009: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.3809: real time 31.4019 + + eigenvalue-minimisations : 2864 + total energy-change (2. order) :-0.4423270E+00 (-0.7454909E+00) + number of electron 762.0000050 magnetization -0.0000000 + augmentation part -16.5273346 magnetization 0.3032737 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54913.87090367 + -Hartree energ DENC = -10904.49009172 + -exchange EXHF = 2069.65342399 + -V(xc)+E(xc) XCENC = 1529.20962066 + PAW double counting = 61385.76060999 -60776.15268578 + entropy T*S EENTRO = -0.00678722 + eigenvalues EBANDS = -4701.98963573 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.77349149 eV + + energy without entropy = -1017.76670427 energy(sigma->0) = -1017.77009788 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 20( 31) --------------------------------------- + + + POTLOK: cpu time 0.2808: real time 0.2961 + SETDIJ: cpu time 3.7066: real time 3.7084 + EDDAV: cpu time 26.9958: real time 27.0152 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.0633: real time 31.0998 + + eigenvalue-minimisations : 2640 + total energy-change (2. order) : 0.1571383E+01 (-0.1046527E+01) + number of electron 762.0000050 magnetization -0.0000000 + augmentation part -16.3624419 magnetization 0.2561809 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54913.87090367 + -Hartree energ DENC = -10904.07748312 + -exchange EXHF = 2070.09257061 + -V(xc)+E(xc) XCENC = 1529.53159857 + PAW double counting = 61387.69563459 -60778.36335194 + entropy T*S EENTRO = -0.00022553 + eigenvalues EBANDS = -4701.32290573 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1016.20210822 eV + + energy without entropy = -1016.20188269 energy(sigma->0) = -1016.20199546 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 20( 32) --------------------------------------- + + + POTLOK: cpu time 0.2963: real time 0.2964 + SETDIJ: cpu time 3.6890: real time 3.6907 + EDDAV: cpu time 27.3451: real time 27.3636 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0789: real time 0.0789 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.4115: real time 31.4319 + + eigenvalue-minimisations : 2888 + total energy-change (2. order) :-0.3025958E+01 (-0.2853144E+01) + number of electron 762.0000050 magnetization 0.0000000 + augmentation part -16.3955926 magnetization 0.2422386 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54913.87090367 + -Hartree energ DENC = -10901.12429561 + -exchange EXHF = 2067.95317739 + -V(xc)+E(xc) XCENC = 1528.98745691 + PAW double counting = 61387.51517420 -60778.36912307 + entropy T*S EENTRO = -0.00106936 + eigenvalues EBANDS = -4704.43144106 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.22806627 eV + + energy without entropy = -1019.22699691 energy(sigma->0) = -1019.22753159 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 20( 33) --------------------------------------- + + + POTLOK: cpu time 0.2811: real time 0.2956 + SETDIJ: cpu time 3.6965: real time 3.6978 + EDDAV: cpu time 27.1794: real time 27.1974 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0788: real time 0.0793 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.2381: real time 31.2724 + + eigenvalue-minimisations : 2784 + total energy-change (2. order) : 0.1964245E+01 (-0.8481982E+00) + number of electron 762.0000050 magnetization 0.0000000 + augmentation part -16.5916765 magnetization 0.2516471 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54913.87090367 + -Hartree energ DENC = -10901.85093203 + -exchange EXHF = 2068.46570337 + -V(xc)+E(xc) XCENC = 1529.02457470 + PAW double counting = 61384.97384397 -60775.77529332 + entropy T*S EENTRO = -0.00002141 + eigenvalues EBANDS = -4702.34375049 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.26382087 eV + + energy without entropy = -1017.26379946 energy(sigma->0) = -1017.26381016 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 20( 34) --------------------------------------- + + + POTLOK: cpu time 0.2803: real time 0.2964 + SETDIJ: cpu time 3.7001: real time 3.7021 + EDDAV: cpu time 27.3883: real time 27.4081 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.4483: real time 31.4861 + + eigenvalue-minimisations : 2920 + total energy-change (2. order) :-0.6169374E+00 (-0.5760616E+00) + number of electron 762.0000050 magnetization -0.0000000 + augmentation part -16.4992739 magnetization 0.3009044 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54913.87090367 + -Hartree energ DENC = -10904.15510607 + -exchange EXHF = 2069.62163382 + -V(xc)+E(xc) XCENC = 1529.21718163 + PAW double counting = 61385.48432143 -60775.81037169 + entropy T*S EENTRO = -0.00011057 + eigenvalues EBANDS = -4702.48036113 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.88075825 eV + + energy without entropy = -1017.88064769 energy(sigma->0) = -1017.88070297 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 20( 35) --------------------------------------- + + + POTLOK: cpu time 0.2948: real time 0.2949 + SETDIJ: cpu time 3.7027: real time 3.7047 + EDDAV: cpu time 27.0733: real time 27.0915 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.1511: real time 31.1713 + + eigenvalue-minimisations : 2704 + total energy-change (2. order) : 0.1899828E+01 (-0.1070267E+01) + number of electron 762.0000050 magnetization -0.0000000 + augmentation part -16.3272032 magnetization 0.2612000 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54913.87090367 + -Hartree energ DENC = -10903.58722894 + -exchange EXHF = 2070.24910473 + -V(xc)+E(xc) XCENC = 1529.55696520 + PAW double counting = 61387.60785672 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0.542556 + 4.03753 9.43493 6.71730 0.615187 0.359060 0.211445 + 1.28471 4.09112 9.40380 0.116725 -0.080243 0.186106 + 4.04397 6.75038 9.55276 0.128239 -0.099006 0.056145 + 6.78725 9.45940 9.32988 -0.177098 0.071551 -0.086143 + 1.45609 9.45153 9.40192 -0.427086 0.063415 -0.159784 + ----------------------------------------------------------------------------------- + total drift: -0.057596 -0.297415 0.244817 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -1019.32774917 eV + + energy without entropy= -1019.32365376 energy(sigma->0) = -1019.32570146 + + d Force = 0.1726568E+01[ 0.819E+00, 0.263E+01] d Energy = 0.1609550E+01 0.117E+00 + d Force = 0.7905970E+02[ 0.624E+02, 0.957E+02] d Ewald = 0.7879637E+02 0.263E+00 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9770: real time 3.9790 + + +-------------------------------------------------------------------------------------------------------- + + + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0272: real time 0.0654 + FEWALD: cpu time 0.0042: real time 0.0042 + + real space projection operators: + total allocation : 64582.62 KBytes + max/ min on nodes : 4804.69 3678.44 + + ORTHCH: cpu time 0.2129: real time 0.2129 + LOOP+: cpu time 1321.1406: real time 1322.4773 + + +--------------------------------------- Ionic step 21 ------------------------------------------- + + + + +--------------------------------------- Iteration 21( 1) --------------------------------------- + + + POTLOK: cpu time 0.2676: real time 0.2676 + SETDIJ: cpu time 3.7060: real time 3.7078 + EDDAV: cpu time 26.9365: real time 26.9560 + DOS: cpu time 0.0014: real time 0.0013 + CHARGE: cpu time 0.0785: real time 0.0785 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.9909: real time 31.0123 + + eigenvalue-minimisations : 2568 + total energy-change (2. order) :-0.2208792E+00 (-0.5873732E+01) + number of electron 762.0000046 magnetization 0.0000000 + augmentation part -16.5506305 magnetization 0.2565772 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54938.85908693 + -Hartree energ DENC = -10879.68200372 + -exchange EXHF = 2068.05637542 + -V(xc)+E(xc) XCENC = 1528.88078013 + PAW double counting = 61385.81731219 -60776.83346212 + entropy T*S EENTRO = -0.00010424 + eigenvalues EBANDS = -4697.89794160 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1016.40517287 eV + + energy without entropy = -1016.40506863 energy(sigma->0) = -1016.40512075 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 21( 2) --------------------------------------- + + + POTLOK: cpu time 0.2793: real time 0.2961 + SETDIJ: cpu time 3.7080: real time 3.7098 + EDDAV: cpu time 27.4477: real time 27.4667 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0782: real time 0.0782 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.5155: real time 31.5531 + + eigenvalue-minimisations : 2960 + total energy-change (2. order) :-0.1684711E+01 (-0.1598871E+01) + number of electron 762.0000044 magnetization -0.0000001 + augmentation part -16.4820488 magnetization 0.2844439 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54938.85908693 + -Hartree energ DENC = -10880.93757549 + -exchange EXHF = 2069.01282460 + -V(xc)+E(xc) XCENC = 1528.96410872 + PAW double counting = 61373.22086870 -60763.72182934 + entropy T*S EENTRO = -0.00307998 + eigenvalues EBANDS = -4699.87907242 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.08988415 eV + + energy without entropy = -1018.08680416 energy(sigma->0) = -1018.08834416 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 21( 3) --------------------------------------- + + + POTLOK: cpu time 0.2790: real time 0.2948 + SETDIJ: cpu time 3.6897: real time 3.6915 + EDDAV: cpu time 27.3122: real time 27.3306 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0787: real time 0.0787 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.3617: real time 31.3978 + + eigenvalue-minimisations : 2888 + total energy-change (2. order) : 0.1888407E+01 (-0.1353977E+01) + number of electron 762.0000042 magnetization 0.0000000 + augmentation part -16.2898906 magnetization 0.2177096 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54938.85908693 + -Hartree energ DENC = -10880.76042603 + -exchange EXHF = 2070.04964340 + -V(xc)+E(xc) XCENC = 1529.35231930 + PAW double counting = 61359.60982152 -60750.45290216 + entropy T*S EENTRO = -0.00090373 + eigenvalues EBANDS = -4699.25290092 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1016.20147756 eV + + energy without entropy = -1016.20057383 energy(sigma->0) = -1016.20102570 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 21( 4) --------------------------------------- + + + POTLOK: cpu time 0.2863: real time 0.2960 + SETDIJ: cpu time 3.6922: real time 3.6941 + EDDAV: cpu time 27.4024: real time 27.4213 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0787: real time 0.0787 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.4618: real time 31.4924 + + eigenvalue-minimisations : 2904 + total energy-change (2. order) :-0.3264460E+01 (-0.2817555E+01) + number of electron 762.0000042 magnetization 0.0000000 + augmentation part -16.3827365 magnetization 0.2476520 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54938.85908693 + -Hartree energ DENC = -10877.75261758 + -exchange EXHF = 2067.51750469 + -V(xc)+E(xc) XCENC = 1528.75812095 + PAW double counting = 61351.23672589 -60742.32933778 + entropy T*S EENTRO = -0.00056173 + eigenvalues EBANDS = -4702.14964329 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.46593778 eV + + energy without entropy = -1019.46537605 energy(sigma->0) = -1019.46565692 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 21( 5) --------------------------------------- + + + POTLOK: cpu time 0.2811: real time 0.2952 + SETDIJ: cpu time 3.7145: real time 3.7161 + EDDAV: cpu time 27.2687: real time 27.2884 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0788: real time 0.0788 + MIXING: cpu time 0.0012: real time 0.0012 + -------------------------------------------- + LOOP: cpu time 31.3456: real time 31.3810 + + eigenvalue-minimisations : 2800 + total energy-change (2. order) : 0.2071785E+01 (-0.9873912E+00) + number of electron 762.0000041 magnetization 0.0000000 + augmentation part -16.5748573 magnetization 0.2594047 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54938.85908693 + -Hartree energ DENC = -10878.77684359 + -exchange EXHF = 2068.40631405 + -V(xc)+E(xc) XCENC = 1528.84255525 + PAW double counting = 61342.48867548 -60733.45721294 + entropy T*S EENTRO = -0.00008310 + eigenvalues EBANDS = -4700.15142943 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.39415320 eV + + energy without entropy = -1017.39407010 energy(sigma->0) = -1017.39411165 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 21( 6) --------------------------------------- + + + POTLOK: cpu time 0.2950: real time 0.2953 + SETDIJ: cpu time 3.7610: real time 3.7630 + EDDAV: cpu time 27.3628: real time 27.3805 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0783: real time 0.0784 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.4994: real time 31.5193 + + eigenvalue-minimisations : 2888 + total energy-change (2. order) :-0.8016603E+00 (-0.6620547E+00) + number of electron 762.0000041 magnetization -0.0000001 + augmentation part -16.4520831 magnetization 0.2691804 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54938.85908693 + -Hartree energ DENC = -10880.69356687 + -exchange EXHF = 2069.31658192 + -V(xc)+E(xc) XCENC = 1529.01708058 + PAW double counting = 61336.40881400 -60726.83717158 + entropy T*S EENTRO = -0.00014036 + eigenvalues EBANDS = -4700.66128221 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.19581346 eV + + energy without entropy = -1018.19567310 energy(sigma->0) = -1018.19574328 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 21( 7) --------------------------------------- + + + POTLOK: cpu time 0.2777: real time 0.2939 + SETDIJ: cpu time 3.7053: real time 3.7066 + EDDAV: cpu time 27.1698: real time 27.1886 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.2327: real time 31.2689 + + eigenvalue-minimisations : 2776 + total energy-change (2. order) : 0.1997933E+01 (-0.1340154E+01) + number of electron 762.0000040 magnetization -0.0000000 + augmentation part -16.2459367 magnetization 0.2085278 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54938.85908693 + -Hartree energ DENC = -10880.70919625 + -exchange EXHF = 2070.43147050 + -V(xc)+E(xc) XCENC = 1529.46576111 + PAW double counting = 61337.85951551 -60728.81464966 + entropy T*S EENTRO = -0.00026597 + eigenvalues EBANDS = -4699.68438725 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1016.19788095 eV + + energy without entropy = -1016.19761498 energy(sigma->0) = -1016.19774797 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 21( 8) --------------------------------------- + + + POTLOK: cpu time 0.2793: real time 0.2961 + SETDIJ: cpu time 3.7012: real time 3.7030 + EDDAV: cpu time 27.3815: real time 27.3991 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.4420: real time 31.4783 + + eigenvalue-minimisations : 2920 + total energy-change (2. order) :-0.3683639E+01 (-0.3701586E+01) + number of electron 762.0000040 magnetization 0.0000000 + augmentation part -16.2517335 magnetization 0.2347856 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54938.85908693 + -Hartree energ DENC = -10878.64537433 + -exchange EXHF = 2068.26913155 + -V(xc)+E(xc) XCENC = 1528.84174942 + PAW double counting = 61339.02246896 -60730.37921779 + entropy T*S EENTRO = -0.00063407 + eigenvalues EBANDS = -4702.24351468 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.88151987 eV + + energy without entropy = -1019.88088580 energy(sigma->0) = -1019.88120284 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 21( 9) --------------------------------------- + + + POTLOK: cpu time 0.2784: real time 0.2959 + SETDIJ: cpu time 3.7057: real time 3.7074 + EDDAV: cpu time 27.0230: real time 27.0418 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0784: real time 0.0784 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.0877: real time 31.1257 + + eigenvalue-minimisations : 2624 + total energy-change (2. order) : 0.2532647E+01 (-0.1366752E+01) + number of electron 762.0000041 magnetization 0.0000000 + augmentation part -16.5062600 magnetization 0.2487017 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54938.85908693 + -Hartree energ DENC = -10879.30817693 + -exchange EXHF = 2068.19587154 + -V(xc)+E(xc) XCENC = 1528.86846704 + PAW double counting = 61333.68357055 -60725.13390067 + entropy T*S EENTRO = -0.00011715 + eigenvalues EBANDS = -4698.90845801 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.34887257 eV + + energy without entropy = -1017.34875542 energy(sigma->0) = -1017.34881400 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 21( 10) --------------------------------------- + + + POTLOK: cpu time 0.2807: real time 0.2952 + SETDIJ: cpu time 3.7135: real time 3.7148 + EDDAV: cpu time 27.3443: real time 27.3637 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.4181: real time 31.4532 + + eigenvalue-minimisations : 2840 + total energy-change (2. order) :-0.1058308E+01 (-0.1173569E+01) + number of electron 762.0000040 magnetization -0.0000000 + augmentation part -16.4084566 magnetization 0.2464826 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54938.85908693 + -Hartree energ DENC = -10881.37479961 + -exchange EXHF = 2069.30291188 + -V(xc)+E(xc) XCENC = 1528.98704876 + PAW double counting = 61334.44952706 -60725.25717123 + entropy T*S EENTRO = -0.00453472 + eigenvalues EBANDS = -4699.76403383 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.40718063 eV + + energy without entropy = -1018.40264591 energy(sigma->0) = -1018.40491327 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 21( 11) --------------------------------------- + + + POTLOK: cpu time 0.2958: real time 0.2959 + SETDIJ: cpu time 3.7001: real time 3.7020 + EDDAV: cpu time 27.2606: real time 27.2800 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0782: real time 0.0782 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.3369: real time 31.3582 + + eigenvalue-minimisations : 2816 + total energy-change (2. order) : 0.2036160E+01 (-0.1494674E+01) + number of electron 762.0000040 magnetization -0.0000000 + augmentation part -16.2576168 magnetization 0.1919670 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54938.85908693 + -Hartree energ DENC = -10881.88179401 + -exchange EXHF = 2070.22410724 + -V(xc)+E(xc) XCENC = 1529.42433406 + PAW double counting = 61335.90468957 -60727.09681268 + entropy T*S EENTRO = -0.00044610 + eigenvalues EBANDS = -4698.19897017 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1016.37102101 eV + + energy without entropy = -1016.37057491 energy(sigma->0) = -1016.37079796 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 21( 12) --------------------------------------- + + + POTLOK: cpu time 0.2805: real time 0.2957 + SETDIJ: cpu time 3.7120: real time 3.7139 + EDDAV: cpu time 27.4242: real time 27.4415 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.4967: real time 31.5310 + + eigenvalue-minimisations : 2920 + total energy-change (2. order) :-0.3216856E+01 (-0.3272857E+01) + number of electron 762.0000040 magnetization 0.0000000 + augmentation part -16.2740893 magnetization 0.2352521 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54938.85908693 + -Hartree energ DENC = -10879.69314525 + -exchange EXHF = 2068.35586012 + -V(xc)+E(xc) XCENC = 1528.89443113 + PAW double counting = 61337.53226988 -60728.97303214 + entropy T*S EENTRO = -0.00330979 + eigenvalues EBANDS = -4700.95482249 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.58787749 eV + + energy without entropy = -1019.58456770 energy(sigma->0) = -1019.58622260 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 21( 13) --------------------------------------- + + + POTLOK: cpu time 0.2946: real time 0.2948 + SETDIJ: cpu time 3.7136: real time 3.7155 + EDDAV: cpu time 27.1439: real time 27.1617 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.2320: real time 31.2520 + + eigenvalue-minimisations : 2744 + total energy-change (2. order) : 0.2110370E+01 (-0.1169373E+01) + number of electron 762.0000040 magnetization 0.0000000 + augmentation part -16.5519317 magnetization 0.2638929 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54938.85908693 + -Hartree energ DENC = -10879.50699539 + -exchange EXHF = 2067.92404321 + -V(xc)+E(xc) XCENC = 1528.82647933 + PAW double counting = 61332.83239189 -60724.26349371 + entropy T*S EENTRO = -0.00005780 + eigenvalues EBANDS = -4698.54374587 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.47750728 eV + + energy without entropy = -1017.47744948 energy(sigma->0) = -1017.47747838 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 21( 14) --------------------------------------- + + + POTLOK: cpu time 0.2802: real time 0.2958 + SETDIJ: cpu time 3.6948: real time 3.6967 + EDDAV: cpu time 27.3539: real time 27.3718 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0921: real time 0.0921 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.4236: real time 31.4589 + + eigenvalue-minimisations : 2856 + total energy-change (2. order) :-0.6338053E+00 (-0.9013012E+00) + number of electron 762.0000040 magnetization -0.0000000 + augmentation part -16.4818347 magnetization 0.2758708 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54938.85908693 + -Hartree energ DENC = -10881.05789992 + -exchange EXHF = 2069.22785362 + -V(xc)+E(xc) XCENC = 1528.99843327 + PAW double counting = 61331.26357852 -60721.96159060 + entropy T*S EENTRO = -0.01366019 + eigenvalues EBANDS = -4699.82189838 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.11131262 eV + + energy without entropy = -1018.09765243 energy(sigma->0) = -1018.10448252 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 21( 15) --------------------------------------- + + + POTLOK: cpu time 0.2809: real time 0.2956 + SETDIJ: cpu time 3.7041: real time 3.7053 + EDDAV: cpu time 27.1795: real time 27.1977 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0782: real time 0.0782 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.2451: real time 31.2793 + + eigenvalue-minimisations : 2776 + total energy-change (2. order) : 0.1456427E+01 (-0.1408551E+01) + number of electron 762.0000040 magnetization 0.0000000 + augmentation part -16.3091258 magnetization 0.1932542 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54938.85908693 + -Hartree energ DENC = -10881.20327772 + -exchange EXHF = 2069.92117081 + -V(xc)+E(xc) XCENC = 1529.37986073 + PAW double counting = 61332.55553510 -60723.52310819 + entropy T*S EENTRO = -0.00754663 + eigenvalues EBANDS = -4699.03139039 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1016.65488523 eV + + energy without entropy = -1016.64733860 energy(sigma->0) = -1016.65111191 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 21( 16) --------------------------------------- + + + POTLOK: cpu time 0.2799: real time 0.2959 + SETDIJ: cpu time 3.7003: real time 3.7021 + EDDAV: cpu time 27.6673: real time 27.6850 + DOS: cpu time 0.0013: real time 0.0012 + CHARGE: cpu time 0.0782: real time 0.0782 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.7278: real time 31.7633 + + eigenvalue-minimisations : 2952 + total energy-change (2. order) :-0.1852833E+01 (-0.8951704E+00) + number of electron 762.0000040 magnetization 0.0000000 + augmentation part -16.5045524 magnetization 0.2715542 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54938.85908693 + -Hartree energ DENC = -10878.30961625 + -exchange EXHF = 2067.44891208 + -V(xc)+E(xc) XCENC = 1528.85664638 + PAW double counting = 61330.84852112 -60721.94198529 + entropy T*S EENTRO = -0.00000003 + eigenvalues EBANDS = -4700.66406723 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.50771815 eV + + energy without entropy = -1018.50771813 energy(sigma->0) = -1018.50771814 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 21( 17) --------------------------------------- + + + POTLOK: cpu time 0.2792: real time 0.2950 + SETDIJ: cpu time 3.6949: real time 3.6961 + EDDAV: cpu time 27.1010: real time 27.1193 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0777: real time 0.0782 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.1549: real time 31.1907 + + eigenvalue-minimisations : 2832 + total energy-change (2. order) : 0.9612529E+00 (-0.5980789E+00) + number of electron 762.0000041 magnetization 0.0000000 + augmentation part -16.5640313 magnetization 0.2806259 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54938.85908693 + -Hartree energ DENC = -10879.28707449 + -exchange EXHF = 2069.00983078 + -V(xc)+E(xc) XCENC = 1528.93761611 + PAW double counting = 61330.58431387 -60721.34141508 + entropy T*S EENTRO = -0.00052795 + eigenvalues EBANDS = -4700.70307955 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.54646524 eV + + energy without entropy = -1017.54593729 energy(sigma->0) = -1017.54620127 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 21( 18) --------------------------------------- + + + POTLOK: cpu time 0.3026: real time 0.3027 + SETDIJ: cpu time 3.7028: real time 3.7046 + EDDAV: cpu time 27.1967: real time 27.2152 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0763: real time 0.0763 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.2806: real time 31.3011 + + eigenvalue-minimisations : 2912 + total energy-change (2. order) :-0.5290310E+00 (-0.3610211E+00) + number of electron 762.0000040 magnetization -0.0000001 + augmentation part -16.5299192 magnetization 0.2789262 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54938.85908693 + -Hartree energ DENC = -10879.60403273 + -exchange EXHF = 2069.00732140 + -V(xc)+E(xc) XCENC = 1529.00573733 + PAW double counting = 61326.66140300 -60717.05772723 + entropy T*S EENTRO = -0.00000005 + eigenvalues EBANDS = -4701.34206900 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.07549621 eV + + energy without entropy = -1018.07549616 energy(sigma->0) = -1018.07549619 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 21( 19) --------------------------------------- + + + POTLOK: cpu time 0.2863: real time 0.3018 + SETDIJ: cpu time 3.6973: real time 3.6991 + EDDAV: cpu time 27.0058: real time 27.0246 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0923: real time 0.0923 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.0842: real time 31.1203 + + eigenvalue-minimisations : 2736 + total energy-change (2. order) : 0.9719696E+00 (-0.9982331E+00) + number of electron 762.0000040 magnetization -0.0000000 + augmentation part -16.3315065 magnetization 0.2165513 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54938.85908693 + -Hartree energ DENC = -10879.30671993 + -exchange EXHF = 2070.13022915 + -V(xc)+E(xc) XCENC = 1529.34735586 + PAW double counting = 61326.77530602 -60717.44916247 + entropy T*S EENTRO = -0.00007026 + eigenvalues EBANDS = -4701.85433608 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.10352665 eV + + energy without entropy = -1017.10345639 energy(sigma->0) = -1017.10349152 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 21( 20) --------------------------------------- + + + POTLOK: cpu time 0.2883: real time 0.3027 + SETDIJ: cpu time 3.7004: real time 3.7022 + EDDAV: cpu time 27.2360: real time 27.2560 + DOS: cpu time 0.0015: real time 0.0014 + CHARGE: cpu time 0.0784: real time 0.0784 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.3056: real time 31.3416 + + eigenvalue-minimisations : 2952 + total energy-change (2. order) :-0.1830686E+01 (-0.1803679E+01) + number of electron 762.0000040 magnetization 0.0000000 + augmentation part -16.3509629 magnetization 0.2264532 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54938.85908693 + -Hartree energ DENC = -10878.08227037 + -exchange EXHF = 2068.60119596 + -V(xc)+E(xc) XCENC = 1528.87004617 + PAW double counting = 61326.83810503 -60717.83621340 + entropy T*S EENTRO = -0.00571848 + eigenvalues EBANDS = -4702.57322832 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.93421237 eV + + energy without entropy = -1018.92849389 energy(sigma->0) = -1018.93135313 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 21( 21) --------------------------------------- + + + POTLOK: cpu time 0.2816: real time 0.2953 + SETDIJ: cpu time 3.6943: real time 3.6956 + EDDAV: cpu time 27.0743: real time 27.0933 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0785: real time 0.0785 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.1309: real time 31.1650 + + eigenvalue-minimisations : 2656 + total energy-change (2. order) : 0.1415930E+01 (-0.1036505E+01) + number of electron 762.0000041 magnetization 0.0000000 + augmentation part -16.5463864 magnetization 0.2447601 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54938.85908693 + -Hartree energ DENC = -10878.71223808 + -exchange EXHF = 2068.27188693 + -V(xc)+E(xc) XCENC = 1528.85127350 + PAW double counting = 61326.18045979 -60717.23940668 + entropy T*S EENTRO = -0.00011660 + eigenvalues EBANDS = -4700.12401275 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.51828281 eV + + energy without entropy = -1017.51816621 energy(sigma->0) = -1017.51822451 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 21( 22) --------------------------------------- + + + POTLOK: cpu time 0.2797: real time 0.2957 + SETDIJ: cpu time 3.7001: real time 3.7013 + EDDAV: cpu time 27.3703: real time 27.3879 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0770: real time 0.0770 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.4293: real time 31.4642 + + eigenvalue-minimisations : 2848 + total energy-change (2. order) :-0.6886196E+00 (-0.5725369E+00) + number of electron 762.0000040 magnetization -0.0000000 + augmentation part -16.4822766 magnetization 0.2794986 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54938.85908693 + -Hartree energ DENC = -10880.44117803 + -exchange EXHF = 2069.23443393 + -V(xc)+E(xc) XCENC = 1528.97129829 + PAW double counting = 61327.04521067 -60717.60104504 + entropy T*S EENTRO = -0.00011438 + eigenvalues EBANDS = -4700.66937891 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.20690240 eV + + energy without entropy = -1018.20678802 energy(sigma->0) = -1018.20684521 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 21( 23) --------------------------------------- + + + POTLOK: cpu time 0.2956: real time 0.2957 + SETDIJ: cpu time 3.6989: real time 3.7005 + EDDAV: cpu time 27.2487: real time 27.2669 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0788: real time 0.0788 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.3241: real time 31.3440 + + eigenvalue-minimisations : 2800 + total energy-change (2. order) : 0.2007848E+01 (-0.1287146E+01) + number of electron 762.0000040 magnetization -0.0000000 + augmentation part -16.2757860 magnetization 0.2156992 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54938.85908693 + -Hartree energ DENC = -10881.13053089 + -exchange EXHF = 2070.61817603 + -V(xc)+E(xc) XCENC = 1529.43908160 + PAW double counting = 61330.90239980 -60721.80649103 + entropy T*S EENTRO = -0.00069649 + eigenvalues EBANDS = -4699.47486445 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1016.19905436 eV + + energy without entropy = -1016.19835787 energy(sigma->0) = -1016.19870612 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 21( 24) --------------------------------------- + + + POTLOK: cpu time 0.2809: real time 0.2954 + SETDIJ: cpu time 3.6925: real time 3.6938 + EDDAV: cpu time 27.4457: real time 27.4642 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0784: real time 0.0784 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.4998: real time 31.5341 + + eigenvalue-minimisations : 2912 + total energy-change (2. order) :-0.3769768E+01 (-0.3823580E+01) + number of electron 762.0000040 magnetization 0.0000000 + augmentation part -16.2767912 magnetization 0.2392468 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54938.85908693 + -Hartree energ DENC = -10878.86819390 + -exchange EXHF = 2068.35459476 + -V(xc)+E(xc) XCENC = 1528.84984179 + PAW double counting = 61333.23561354 -60724.49460930 + entropy T*S EENTRO = -0.00026275 + eigenvalues EBANDS = -4702.29967759 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.96882238 eV + + energy without entropy = -1019.96855963 energy(sigma->0) = -1019.96869101 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 21( 25) --------------------------------------- + + + POTLOK: cpu time 0.2944: real time 0.2945 + SETDIJ: cpu time 3.7190: real time 3.7207 + EDDAV: cpu time 26.9414: real time 26.9599 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0775: real time 0.0776 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.0347: real time 31.0552 + + eigenvalue-minimisations : 2616 + total energy-change (2. order) : 0.2529084E+01 (-0.1288758E+01) + number of electron 762.0000041 magnetization 0.0000000 + augmentation part -16.4686855 magnetization 0.2345248 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54938.85908693 + -Hartree energ DENC = -10879.29208018 + -exchange EXHF = 2068.44309231 + -V(xc)+E(xc) XCENC = 1528.90337325 + PAW double counting = 61330.51770645 -60721.90006983 + entropy T*S EENTRO = -0.00018782 + eigenvalues EBANDS = -4699.36544331 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.43973806 eV + + energy without entropy = -1017.43955024 energy(sigma->0) = -1017.43964415 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 21( 26) --------------------------------------- + + + POTLOK: cpu time 0.2815: real time 0.2957 + SETDIJ: cpu time 3.7036: real time 3.7054 + EDDAV: cpu time 27.2935: real time 27.3124 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.3579: real time 31.3928 + + eigenvalue-minimisations : 2856 + total energy-change (2. order) :-0.9579300E+00 (-0.1161958E+01) + number of electron 762.0000040 magnetization -0.0000000 + augmentation part -16.4313495 magnetization 0.2657409 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54938.85908693 + -Hartree energ DENC = -10881.17070984 + -exchange EXHF = 2069.20265546 + -V(xc)+E(xc) XCENC = 1528.95893520 + PAW double counting = 61332.83338952 -60723.70536147 + entropy T*S EENTRO = -0.00593066 + eigenvalues EBANDS = -4699.76451736 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.39766809 eV + + energy without entropy = -1018.39173743 energy(sigma->0) = -1018.39470276 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 21( 27) --------------------------------------- + + + POTLOK: cpu time 0.2808: real time 0.2963 + SETDIJ: cpu time 3.7017: real time 3.7031 + EDDAV: cpu time 27.3996: real time 27.4194 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.4621: real time 31.4987 + + eigenvalue-minimisations : 2872 + total energy-change (2. order) : 0.1988748E+01 (-0.1352467E+01) + number of electron 762.0000040 magnetization -0.0000000 + augmentation part -16.2968025 magnetization 0.2011945 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54938.85908693 + -Hartree energ DENC = -10881.84569803 + -exchange EXHF = 2070.12221071 + -V(xc)+E(xc) XCENC = 1529.37005191 + PAW double counting = 61333.42190504 -60724.57555392 + entropy T*S EENTRO = -0.00091351 + eigenvalues EBANDS = -4698.15479376 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1016.40892049 eV + + energy without entropy = -1016.40800698 energy(sigma->0) = -1016.40846374 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 21( 28) --------------------------------------- + + + POTLOK: cpu time 0.2797: real time 0.2963 + SETDIJ: cpu time 3.6983: real time 3.7002 + EDDAV: cpu time 27.3997: real time 27.4181 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.4580: real time 31.4949 + + eigenvalue-minimisations : 2920 + total energy-change (2. order) :-0.3063805E+01 (-0.2884056E+01) + number of electron 762.0000040 magnetization 0.0000001 + augmentation part -16.3161282 magnetization 0.2261725 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54938.85908693 + -Hartree energ DENC = -10879.46112331 + -exchange EXHF = 2068.17531187 + -V(xc)+E(xc) XCENC = 1528.86597717 + PAW double counting = 61334.13430161 -60725.41211470 + entropy T*S EENTRO = -0.00169494 + eigenvalues EBANDS = -4701.02725419 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.47272542 eV + + energy without entropy = -1019.47103048 energy(sigma->0) = -1019.47187795 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 21( 29) --------------------------------------- + + + POTLOK: cpu time 0.2955: real time 0.2961 + SETDIJ: cpu time 3.6905: real time 3.6919 + EDDAV: cpu time 27.1352: real time 27.1557 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.2011: real time 31.2237 + + eigenvalue-minimisations : 2752 + total energy-change (2. order) : 0.1975565E+01 (-0.9847804E+00) + number of electron 762.0000040 magnetization 0.0000000 + augmentation part -16.5074336 magnetization 0.2336679 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54938.85908693 + -Hartree energ DENC = -10879.70297071 + -exchange EXHF = 2068.33831830 + -V(xc)+E(xc) XCENC = 1528.88268146 + PAW double counting = 61331.75626876 -60723.02783974 + entropy T*S EENTRO = -0.00002093 + eigenvalues EBANDS = -4698.99746884 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.49716064 eV + + energy without entropy = -1017.49713971 energy(sigma->0) = -1017.49715018 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 21( 30) --------------------------------------- + + + POTLOK: cpu time 0.2958: real time 0.2963 + SETDIJ: cpu time 3.7302: real time 3.7320 + EDDAV: cpu time 27.3389: real time 27.3573 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0784: real time 0.0784 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.4456: real time 31.4663 + + eigenvalue-minimisations : 2896 + total energy-change (2. order) :-0.6259027E+00 (-0.7457213E+00) + number of electron 762.0000040 magnetization -0.0000000 + augmentation part -16.4662792 magnetization 0.2769303 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54938.85908693 + -Hartree energ DENC = -10880.96784610 + -exchange EXHF = 2069.16034397 + -V(xc)+E(xc) XCENC = 1528.99213538 + PAW double counting = 61331.20945184 -60721.95327009 + entropy T*S EENTRO = -0.01130218 + eigenvalues EBANDS = -4699.80644719 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.12306330 eV + + energy without entropy = -1018.11176112 energy(sigma->0) = -1018.11741221 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 21( 31) --------------------------------------- + + + POTLOK: cpu time 0.2786: real time 0.2949 + SETDIJ: cpu time 3.7231: real time 3.7249 + EDDAV: cpu time 27.2005: real time 27.2187 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0795: real time 0.0795 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.2839: real time 31.3203 + + eigenvalue-minimisations : 2768 + total energy-change (2. order) : 0.1469534E+01 (-0.1235734E+01) + number of electron 762.0000040 magnetization 0.0000000 + augmentation part -16.3426058 magnetization 0.2130192 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54938.85908693 + -Hartree energ DENC = -10881.03258313 + -exchange EXHF = 2069.77021309 + -V(xc)+E(xc) XCENC = 1529.31942081 + PAW double counting = 61331.63235889 -60722.62316223 + entropy T*S EENTRO = -0.00689722 + eigenvalues EBANDS = -4698.96675051 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1016.65352923 eV + + energy without entropy = -1016.64663201 energy(sigma->0) = -1016.65008062 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 21( 32) --------------------------------------- + + + POTLOK: cpu time 0.2945: real time 0.2950 + SETDIJ: cpu time 3.6989: real time 3.7002 + EDDAV: cpu time 27.4263: real time 27.4451 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0780: real time 0.0781 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.5001: real time 31.5207 + + eigenvalue-minimisations : 2952 + total energy-change (2. order) :-0.2061171E+01 (-0.1184480E+01) + number of electron 762.0000040 magnetization 0.0000000 + augmentation part -16.5034046 magnetization 0.2554238 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54938.85908693 + -Hartree energ DENC = -10878.30135033 + -exchange EXHF = 2067.52756646 + -V(xc)+E(xc) XCENC = 1528.82183681 + PAW double counting = 61330.41539574 -60721.42304791 + entropy T*S EENTRO = -0.00009994 + eigenvalues EBANDS = -4701.00887213 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.71470024 eV + + energy without entropy = -1018.71460030 energy(sigma->0) = -1018.71465027 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 21( 33) --------------------------------------- + + + POTLOK: cpu time 0.2871: real time 0.3024 + SETDIJ: cpu time 3.6911: real time 3.6929 + EDDAV: cpu time 26.9498: real time 26.9694 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0929: real time 0.0929 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.0234: real time 31.0600 + + eigenvalue-minimisations : 2744 + total energy-change (2. order) : 0.1179413E+01 (-0.6230141E+00) + number of electron 762.0000041 magnetization 0.0000000 + augmentation part -16.5631754 magnetization 0.2531276 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54938.85908693 + -Hartree energ DENC = -10879.44636288 + -exchange EXHF = 2069.13134467 + -V(xc)+E(xc) XCENC = 1528.96332888 + PAW double counting = 61330.64509941 -60721.37247361 + entropy T*S EENTRO = -0.00004482 + eigenvalues EBANDS = -4700.71005034 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.53528762 eV + + energy without entropy = -1017.53524280 energy(sigma->0) = -1017.53526521 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 21( 34) --------------------------------------- + + + POTLOK: cpu time 0.2826: real time 0.2992 + SETDIJ: cpu time 3.7036: real time 3.7057 + EDDAV: cpu time 27.3317: real time 27.3487 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0783: real time 0.0783 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.3982: real time 31.4337 + + eigenvalue-minimisations : 2872 + total energy-change (2. order) :-0.5874136E+00 (-0.2841150E+00) + number of electron 762.0000040 magnetization -0.0000001 + augmentation part -16.4932810 magnetization 0.2820112 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54938.85908693 + -Hartree energ DENC = -10879.96986206 + -exchange EXHF = 2069.15088178 + -V(xc)+E(xc) XCENC = 1529.01842694 + PAW double counting = 61328.82182097 -60719.21568952 + entropy T*S EENTRO = -0.00000008 + eigenvalues EBANDS = -4701.18215029 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.12270120 eV + + energy without entropy = -1018.12270113 energy(sigma->0) = -1018.12270116 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 21( 35) --------------------------------------- + + + POTLOK: cpu time 0.2951: real time 0.2957 + SETDIJ: cpu time 3.7019: real time 3.7034 + EDDAV: cpu time 27.0582: real time 27.0768 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0784: real time 0.0784 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.1357: real time 31.1564 + + eigenvalue-minimisations : 2816 + total energy-change (2. order) : 0.1341025E+01 (-0.1055064E+01) + number of electron 762.0000040 magnetization -0.0000000 + augmentation part -16.3338736 magnetization 0.2285208 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54938.85908693 + -Hartree energ DENC = -10879.58738005 + -exchange EXHF = 2069.99140917 + -V(xc)+E(xc) XCENC = 1529.32111922 + PAW double counting = 61328.74683424 -60719.51512356 + entropy T*S EENTRO = -0.00046929 + eigenvalues EBANDS = -4700.99193673 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1016.78167594 eV + + energy without entropy = -1016.78120665 energy(sigma->0) = -1016.78144130 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 21( 36) --------------------------------------- + + + POTLOK: cpu time 0.2808: real time 0.2957 + SETDIJ: cpu time 3.6896: real time 3.6910 + EDDAV: cpu time 27.4228: real time 27.4415 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0789: real time 0.0789 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.4745: real time 31.5094 + + eigenvalue-minimisations : 2928 + total energy-change (2. order) :-0.2445376E+01 (-0.2208311E+01) + number of electron 762.0000040 magnetization 0.0000000 + augmentation part -16.3759888 magnetization 0.2366044 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54938.85908693 + -Hartree energ DENC = -10877.83586890 + -exchange EXHF = 2068.18127197 + -V(xc)+E(xc) XCENC = 1528.79380176 + PAW double counting = 61329.37686727 -60720.35023718 + entropy T*S EENTRO = -0.00411932 + eigenvalues EBANDS = -4702.64263875 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.22705208 eV + + energy without entropy = -1019.22293276 energy(sigma->0) = -1019.22499242 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 21( 37) --------------------------------------- + + + POTLOK: cpu time 0.2952: real time 0.2954 + SETDIJ: cpu time 3.6983: real time 3.7003 + EDDAV: cpu time 27.1295: real time 27.1492 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.2030: real time 31.2248 + + eigenvalue-minimisations : 2728 + total energy-change (2. order) : 0.1689948E+01 (-0.9512762E+00) + number of electron 762.0000040 magnetization 0.0000000 + augmentation part -16.5275426 magnetization 0.2297632 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54938.85908693 + -Hartree energ DENC = -10879.14100152 + -exchange EXHF = 2068.58405428 + -V(xc)+E(xc) XCENC = 1528.88481980 + PAW double counting = 61328.59880656 -60719.56785684 + entropy T*S EENTRO = -0.00004888 + eigenvalues EBANDS = -4700.14974831 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.53710384 eV + + energy without entropy = -1017.53705496 energy(sigma->0) = -1017.53707940 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 21( 38) --------------------------------------- + + + POTLOK: cpu time 0.2782: real time 0.2953 + SETDIJ: cpu time 3.6931: real time 3.6950 + EDDAV: cpu time 27.3075: real time 27.3271 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0773: real time 0.0778 + MIXING: cpu time 0.0012: real time 0.0012 + -------------------------------------------- + LOOP: cpu time 31.3588: real time 31.3978 + + eigenvalue-minimisations : 2856 + total energy-change (2. order) :-0.6460249E+00 (-0.5656005E+00) + number of electron 762.0000040 magnetization -0.0000001 + augmentation part -16.4599061 magnetization 0.2761169 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54938.85908693 + -Hartree energ DENC = -10880.97222527 + -exchange EXHF = 2069.33053897 + -V(xc)+E(xc) XCENC = 1529.00188815 + PAW double counting = 61329.05316880 -60719.61292246 + entropy T*S EENTRO = -0.00032688 + eigenvalues EBANDS = -4700.23712113 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.18312876 eV + + energy without entropy = -1018.18280188 energy(sigma->0) = -1018.18296532 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 21( 39) --------------------------------------- + + + POTLOK: cpu time 0.2815: real time 0.2960 + SETDIJ: cpu time 3.7043: real time 3.7062 + EDDAV: cpu time 27.0996: real time 27.1185 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0786: real time 0.0786 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.1665: real time 31.2019 + + eigenvalue-minimisations : 2720 + total energy-change (2. order) : 0.2008404E+01 (-0.1241083E+01) + number of electron 762.0000040 magnetization -0.0000000 + augmentation part -16.2902757 magnetization 0.2254220 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54938.85908693 + -Hartree energ DENC = -10881.31426750 + -exchange EXHF = 2070.45043499 + -V(xc)+E(xc) XCENC = 1529.42168090 + PAW double counting = 61332.15478458 -60723.13196919 + entropy T*S EENTRO = -0.00098918 + eigenvalues EBANDS = -4699.00827047 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + 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+-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9838: real time 3.9856 + + +-------------------------------------------------------------------------------------------------------- + + + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0271: real time 0.0650 + FEWALD: cpu time 0.0044: real time 0.0044 + + real space projection operators: + total allocation : 64590.94 KBytes + max/ min on nodes : 4803.19 3677.38 + + ORTHCH: cpu time 0.2134: real time 0.2135 + LOOP+: cpu time 1319.9992: real time 1321.3397 + + +--------------------------------------- Ionic step 22 ------------------------------------------- + + + + +--------------------------------------- Iteration 22( 1) --------------------------------------- + + + POTLOK: cpu time 0.2688: real time 0.2692 + SETDIJ: cpu time 3.7018: real time 3.7032 + EDDAV: cpu time 27.1517: real time 27.1707 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0785: real time 0.0785 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.2031: real time 31.2239 + + eigenvalue-minimisations : 2696 + total energy-change (2. order) :-0.1165128E+01 (-0.1733576E+01) + number of electron 762.0000039 magnetization 0.0000000 + augmentation part -16.4673338 magnetization 0.2269846 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54945.52874382 + -Hartree energ DENC = -10873.68067434 + -exchange EXHF = 2068.46919564 + -V(xc)+E(xc) XCENC = 1528.88551290 + PAW double counting = 61331.58085013 -60722.92607941 + entropy T*S EENTRO = -0.00009015 + eigenvalues EBANDS = -4698.25278163 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.33985268 eV + + energy without entropy = -1017.33976253 energy(sigma->0) = -1017.33980760 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 22( 2) --------------------------------------- + + + POTLOK: cpu time 0.2798: real time 0.2950 + SETDIJ: cpu time 3.7055: real time 3.7073 + EDDAV: cpu time 27.4317: real time 27.4516 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.4967: real time 31.5336 + + eigenvalue-minimisations : 2920 + total energy-change (2. order) :-0.1099463E+01 (-0.1287753E+01) + number of electron 762.0000038 magnetization -0.0000001 + augmentation part -16.4224118 magnetization 0.2579539 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54945.52874382 + -Hartree energ DENC = -10875.43547179 + -exchange EXHF = 2069.16111555 + -V(xc)+E(xc) XCENC = 1528.91738197 + PAW double counting = 61328.65275986 -60719.53338931 + entropy T*S EENTRO = -0.00542103 + eigenvalues EBANDS = -4698.78050470 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.43931528 eV + + energy without entropy = -1018.43389425 energy(sigma->0) = -1018.43660477 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 22( 3) --------------------------------------- + + + POTLOK: cpu time 0.2852: real time 0.2960 + SETDIJ: cpu time 3.7290: real time 3.7309 + EDDAV: cpu time 27.3116: real time 27.3293 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0784: real time 0.0789 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.4066: real time 31.4375 + + eigenvalue-minimisations : 2776 + total energy-change (2. order) : 0.2015905E+01 (-0.1326259E+01) + number of electron 762.0000037 magnetization -0.0000000 + augmentation part -16.3054927 magnetization 0.1998863 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54945.52874382 + -Hartree energ DENC = -10875.78608483 + -exchange EXHF = 2070.01586374 + -V(xc)+E(xc) XCENC = 1529.30838315 + PAW double counting = 61325.04023552 -60716.21947457 + entropy T*S EENTRO = -0.00043376 + eigenvalues EBANDS = -4697.36611404 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1016.42341060 eV + + energy without entropy = -1016.42297684 energy(sigma->0) = -1016.42319372 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 22( 4) --------------------------------------- + + + POTLOK: cpu time 0.2798: real time 0.2958 + SETDIJ: cpu time 3.7007: real time 3.7026 + EDDAV: cpu time 27.4971: real time 27.5190 + DOS: cpu time 0.0069: real time 0.0073 + CHARGE: cpu time 0.0865: real time 0.0871 + MIXING: cpu time 0.0015: real time 0.0015 + -------------------------------------------- + LOOP: cpu time 31.5739: real time 31.6147 + + eigenvalue-minimisations : 2904 + total energy-change (2. order) :-0.3129038E+01 (-0.3046563E+01) + number of electron 762.0000037 magnetization 0.0000000 + augmentation part -16.3030455 magnetization 0.2205127 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54945.52874382 + -Hartree energ DENC = -10873.30111183 + -exchange EXHF = 2068.25549721 + -V(xc)+E(xc) XCENC = 1528.82823503 + PAW double counting = 61324.02095565 -60715.31905761 + entropy T*S EENTRO = -0.00228010 + eigenvalues EBANDS = -4700.61890107 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.55244853 eV + + energy without entropy = -1019.55016843 energy(sigma->0) = -1019.55130848 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 22( 5) --------------------------------------- + + + POTLOK: cpu time 0.2929: real time 0.3075 + SETDIJ: cpu time 3.6913: real time 3.6936 + EDDAV: cpu time 27.3732: real time 27.3916 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0781: real time 0.0781 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.4364: real time 31.4718 + + eigenvalue-minimisations : 2880 + total energy-change (2. order) : 0.2093543E+01 (-0.1057447E+01) + number of electron 762.0000037 magnetization 0.0000000 + augmentation part -16.4918076 magnetization 0.2193531 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54945.52874382 + -Hartree energ DENC = -10873.61705147 + -exchange EXHF = 2068.37299415 + -V(xc)+E(xc) XCENC = 1528.85433858 + PAW double counting = 61320.93789995 -60712.28072179 + entropy T*S EENTRO = -0.00005902 + eigenvalues EBANDS = -4698.31052015 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.45890556 eV + + energy without entropy = -1017.45884654 energy(sigma->0) = -1017.45887605 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 22( 6) --------------------------------------- + + + POTLOK: cpu time 0.2829: real time 0.2957 + SETDIJ: cpu time 3.7010: real time 3.7028 + EDDAV: cpu time 27.4197: real time 27.4392 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.4830: real time 31.5172 + + eigenvalue-minimisations : 2888 + total energy-change (2. order) :-0.7578895E+00 (-0.8342324E+00) + number of electron 762.0000037 magnetization -0.0000001 + augmentation part -16.4530586 magnetization 0.2802103 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54945.52874382 + -Hartree energ DENC = -10874.80258598 + -exchange EXHF = 2069.06330188 + -V(xc)+E(xc) XCENC = 1528.92380487 + PAW double counting = 61320.62095803 -60711.44603341 + entropy T*S EENTRO = -0.01069189 + eigenvalues EBANDS = -4699.14976278 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.21679509 eV + + energy without entropy = -1018.20610321 energy(sigma->0) = -1018.21144915 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 22( 7) --------------------------------------- + + + POTLOK: cpu time 0.2803: real time 0.2959 + SETDIJ: cpu time 3.6884: real time 3.6903 + EDDAV: cpu time 27.1301: real time 27.1491 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0794: real time 0.0795 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.1804: real time 31.2170 + + eigenvalue-minimisations : 2720 + total energy-change (2. order) : 0.1742524E+01 (-0.1392171E+01) + number of electron 762.0000037 magnetization 0.0000000 + augmentation part -16.3249514 magnetization 0.2088082 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54945.52874382 + -Hartree energ DENC = -10875.27369877 + -exchange EXHF = 2070.04805634 + -V(xc)+E(xc) XCENC = 1529.32691657 + PAW double counting = 61321.00321989 -60712.13209611 + entropy T*S EENTRO = -0.02378519 + eigenvalues EBANDS = -4698.00709824 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1016.47427132 eV + + energy without entropy = -1016.45048613 energy(sigma->0) = -1016.46237873 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 22( 8) --------------------------------------- + + + POTLOK: cpu time 0.2809: real time 0.2955 + SETDIJ: cpu time 3.6995: real time 3.7009 + EDDAV: cpu time 27.6892: real time 27.7076 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0784: real time 0.0784 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.7503: real time 31.7847 + + eigenvalue-minimisations : 2896 + total energy-change (2. order) :-0.2257315E+01 (-0.9993258E+00) + number of electron 762.0000037 magnetization 0.0000000 + augmentation part -16.5025452 magnetization 0.2564585 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54945.52874382 + -Hartree energ DENC = -10872.43651099 + -exchange EXHF = 2067.41098246 + -V(xc)+E(xc) XCENC = 1528.80274354 + PAW double counting = 61319.17339028 -60710.29268704 + entropy T*S EENTRO = -0.00000001 + eigenvalues EBANDS = -4699.97371854 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.73158610 eV + + energy without entropy = -1018.73158610 energy(sigma->0) = -1018.73158610 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 22( 9) --------------------------------------- + + + POTLOK: cpu time 0.2793: real time 0.2962 + SETDIJ: cpu time 3.6934: real time 3.6951 + EDDAV: cpu time 27.0458: real time 27.0632 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0783: real time 0.0783 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.0991: real time 31.1350 + + eigenvalue-minimisations : 2728 + total energy-change (2. order) : 0.1251317E+01 (-0.7600531E+00) + number of electron 762.0000037 magnetization 0.0000000 + augmentation part -16.4877723 magnetization 0.2352414 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54945.52874382 + -Hartree energ DENC = -10874.24291693 + -exchange EXHF = 2069.70563497 + -V(xc)+E(xc) XCENC = 1529.04184592 + PAW double counting = 61319.75846406 -60710.61185059 + entropy T*S EENTRO = -0.00007219 + eigenvalues EBANDS = -4699.71558888 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.48026946 eV + + energy without entropy = -1017.48019727 energy(sigma->0) = -1017.48023336 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 22( 10) --------------------------------------- + + + POTLOK: cpu time 0.2774: real time 0.2939 + SETDIJ: cpu time 3.6987: real time 3.7001 + EDDAV: cpu time 27.4346: real time 27.4543 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0782: real time 0.0782 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.4912: real time 31.5288 + + eigenvalue-minimisations : 2936 + total energy-change (2. order) :-0.7642954E+00 (-0.4702540E+00) + number of electron 762.0000036 magnetization -0.0000001 + augmentation part -16.4374823 magnetization 0.2653727 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54945.52874382 + -Hartree energ DENC = -10874.58000809 + -exchange EXHF = 2069.08406885 + -V(xc)+E(xc) XCENC = 1528.97629166 + PAW double counting = 61316.09711886 -60706.77882901 + entropy T*S EENTRO = -0.00000889 + eigenvalues EBANDS = -4699.62741239 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.24456483 eV + + energy without entropy = -1018.24455594 energy(sigma->0) = -1018.24456039 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 22( 11) --------------------------------------- + + + POTLOK: cpu time 0.2951: real time 0.2952 + SETDIJ: cpu time 3.7204: real time 3.7223 + EDDAV: cpu time 27.2040: real time 27.2240 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0783: real time 0.0784 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.3003: real time 31.3222 + + eigenvalue-minimisations : 2744 + total energy-change (2. order) : 0.1431775E+01 (-0.1094148E+01) + number of electron 762.0000036 magnetization -0.0000000 + augmentation part -16.3384786 magnetization 0.2196117 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54945.52874382 + -Hartree energ DENC = -10873.86947128 + -exchange EXHF = 2069.65253850 + -V(xc)+E(xc) XCENC = 1529.22775037 + PAW double counting = 61315.95910509 -60706.99336206 + entropy T*S EENTRO = -0.00008337 + eigenvalues EBANDS = -4699.37348084 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1016.81278942 eV + + energy without entropy = -1016.81270604 energy(sigma->0) = -1016.81274773 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 22( 12) --------------------------------------- + + + POTLOK: cpu time 0.2788: real time 0.2954 + SETDIJ: cpu time 3.6961: real time 3.6981 + EDDAV: cpu time 27.4129: real time 27.4327 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0769: real time 0.0769 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.4669: real time 31.5054 + + eigenvalue-minimisations : 2912 + total energy-change (2. order) :-0.2510165E+01 (-0.2241483E+01) + number of electron 762.0000036 magnetization 0.0000000 + augmentation part -16.3259351 magnetization 0.2313152 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54945.52874382 + -Hartree energ DENC = -10872.46439278 + -exchange EXHF = 2068.42491708 + -V(xc)+E(xc) XCENC = 1528.79273413 + PAW double counting = 61318.14345474 -60709.24498799 + entropy T*S EENTRO = -0.00006764 + eigenvalues EBANDS = -4701.55882575 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.32295403 eV + + energy without entropy = -1019.32288639 energy(sigma->0) = -1019.32292021 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 22( 13) --------------------------------------- + + + POTLOK: cpu time 0.2962: real time 0.2964 + SETDIJ: cpu time 3.7624: real time 3.7644 + EDDAV: cpu time 26.9928: real time 27.0102 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.1315: real time 31.1510 + + eigenvalue-minimisations : 2752 + total energy-change (2. order) : 0.2225263E+01 (-0.1404393E+01) + number of electron 762.0000037 magnetization 0.0000000 + augmentation part -16.4009042 magnetization 0.1966797 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54945.52874382 + -Hartree energ DENC = -10874.25313568 + -exchange EXHF = 2069.36105218 + -V(xc)+E(xc) XCENC = 1529.05514819 + PAW double counting = 61319.43241265 -60710.73128182 + entropy T*S EENTRO = -0.00049944 + eigenvalues EBANDS = -4698.54560079 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.09769054 eV + + energy without entropy = -1017.09719109 energy(sigma->0) = -1017.09744081 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 22( 14) --------------------------------------- + + + POTLOK: cpu time 0.2789: real time 0.2964 + SETDIJ: cpu time 3.6944: real time 3.6962 + EDDAV: cpu time 27.3035: real time 27.3212 + DOS: cpu time 0.0018: real time 0.0021 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 31.3576: real time 31.3950 + + eigenvalue-minimisations : 2856 + total energy-change (2. order) :-0.1709221E+01 (-0.1331790E+01) + number of electron 762.0000036 magnetization -0.0000001 + augmentation part -16.3595821 magnetization 0.2456290 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54945.52874382 + -Hartree energ DENC = -10875.23288125 + -exchange EXHF = 2068.90871366 + -V(xc)+E(xc) XCENC = 1528.89063223 + PAW double counting = 61320.50679713 -60711.53006214 + entropy T*S EENTRO = -0.00089907 + eigenvalues EBANDS = -4698.93342659 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.80691185 eV + + energy without entropy = -1018.80601278 energy(sigma->0) = -1018.80646231 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 22( 15) --------------------------------------- + + + POTLOK: cpu time 0.2793: real time 0.2954 + SETDIJ: cpu time 3.7164: real time 3.7178 + EDDAV: cpu time 27.1477: real time 27.1677 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.2237: real time 31.2610 + + eigenvalue-minimisations : 2720 + total energy-change (2. order) : 0.2555458E+01 (-0.1370442E+01) + number of electron 762.0000036 magnetization -0.0000000 + augmentation part -16.2839182 magnetization 0.2029014 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54945.52874382 + -Hartree energ DENC = -10875.74707258 + -exchange EXHF = 2070.10308219 + -V(xc)+E(xc) XCENC = 1529.30526498 + PAW double counting = 61321.55881930 -60712.95349660 + entropy T*S EENTRO = -0.00023665 + eigenvalues EBANDS = -4697.10202905 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1016.25145421 eV + + energy without entropy = -1016.25121757 energy(sigma->0) = -1016.25133589 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 22( 16) --------------------------------------- + + + POTLOK: cpu time 0.2785: real time 0.2954 + SETDIJ: cpu time 3.7007: real time 3.7020 + EDDAV: cpu time 27.3649: real time 27.3837 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0794: real time 0.0794 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.4257: real time 31.4627 + + eigenvalue-minimisations : 2880 + total energy-change (2. order) :-0.3590461E+01 (-0.3796583E+01) + number of electron 762.0000036 magnetization 0.0000000 + augmentation part -16.2570688 magnetization 0.2105778 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54945.52874382 + -Hartree energ DENC = -10874.18994330 + -exchange EXHF = 2068.68330972 + -V(xc)+E(xc) XCENC = 1528.86813338 + PAW double counting = 61323.36247473 -60714.82455139 + entropy T*S EENTRO = -0.01349876 + eigenvalues EBANDS = -4700.31205380 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.84191524 eV + + energy without entropy = -1019.82841649 energy(sigma->0) = -1019.83516586 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 22( 17) --------------------------------------- + + + POTLOK: cpu time 0.2976: real time 0.3025 + SETDIJ: cpu time 3.6939: real time 3.6958 + EDDAV: cpu time 27.4875: real time 27.5072 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0781: real time 0.0786 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.5592: real time 31.5863 + + eigenvalue-minimisations : 2928 + total energy-change (2. order) : 0.2303411E+01 (-0.1231740E+01) + number of electron 762.0000036 magnetization -0.0000000 + augmentation part -16.4617758 magnetization 0.2040555 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54945.52874382 + -Hartree energ DENC = -10874.34152752 + -exchange EXHF = 2068.22309740 + -V(xc)+E(xc) XCENC = 1528.89267375 + PAW double counting = 61319.57756279 -60711.12172179 + entropy T*S EENTRO = -0.00106382 + eigenvalues EBANDS = -4697.35173956 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.53850458 eV + + energy without entropy = -1017.53744075 energy(sigma->0) = -1017.53797267 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 22( 18) --------------------------------------- + + + POTLOK: cpu time 0.2949: real time 0.2951 + SETDIJ: cpu time 3.7136: real time 3.7156 + EDDAV: cpu time 27.3468: real time 27.3646 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.4352: real time 31.4552 + + eigenvalue-minimisations : 2864 + total energy-change (2. order) :-0.5138970E+00 (-0.8195567E+00) + number of electron 762.0000036 magnetization -0.0000000 + augmentation part -16.4912160 magnetization 0.2658616 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54945.52874382 + -Hartree energ DENC = -10875.20670770 + -exchange EXHF = 2068.97220972 + -V(xc)+E(xc) XCENC = 1528.94571298 + PAW double counting = 61319.45393464 -60710.44958062 + entropy T*S EENTRO = -0.02109691 + eigenvalues EBANDS = -4698.33108783 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.05240155 eV + + energy without entropy = -1018.03130464 energy(sigma->0) = -1018.04185310 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 22( 19) --------------------------------------- + + + POTLOK: cpu time 0.2783: real time 0.2958 + SETDIJ: cpu time 3.7007: real time 3.7025 + EDDAV: cpu time 27.2007: real time 27.2206 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0779: real time 0.0779 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.2600: real time 31.2992 + + eigenvalue-minimisations : 2776 + total energy-change (2. order) : 0.9704386E+00 (-0.1319782E+01) + number of electron 762.0000037 magnetization 0.0000000 + augmentation part -16.3470536 magnetization 0.2156828 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54945.52874382 + -Hartree energ DENC = -10875.64559153 + -exchange EXHF = 2069.72613397 + -V(xc)+E(xc) XCENC = 1529.28098397 + PAW double counting = 61321.86288439 -60712.94371231 + entropy T*S EENTRO = -0.00556202 + eigenvalues EBANDS = -4697.94131365 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.08196300 eV + + energy without entropy = -1017.07640098 energy(sigma->0) = -1017.07918199 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 22( 20) --------------------------------------- + + + POTLOK: cpu time 0.2829: real time 0.2960 + SETDIJ: cpu time 3.6994: real time 3.7008 + EDDAV: cpu time 27.6066: real time 27.6258 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0769: real time 0.0769 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.6681: real time 31.7018 + + eigenvalue-minimisations : 2888 + total energy-change (2. order) :-0.1165448E+01 (-0.5057154E+00) + number of electron 762.0000037 magnetization 0.0000000 + augmentation part -16.5293367 magnetization 0.2467180 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54945.52874382 + -Hartree energ DENC = -10872.29052788 + -exchange EXHF = 2067.56918022 + -V(xc)+E(xc) XCENC = 1528.85622880 + PAW double counting = 61318.11163130 -60709.17689828 + entropy T*S EENTRO = -0.00000007 + eigenvalues EBANDS = -4699.90123920 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.24741092 eV + + energy without entropy = -1018.24741085 energy(sigma->0) = -1018.24741089 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 22( 21) --------------------------------------- + + + POTLOK: cpu time 0.2785: real time 0.2962 + SETDIJ: cpu time 3.7018: real time 3.7036 + EDDAV: cpu time 27.1972: real time 27.2154 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0781: real time 0.0781 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 31.2581: real time 31.2956 + + eigenvalue-minimisations : 2880 + total energy-change (2. order) : 0.6186377E+00 (-0.5027827E+00) + number of electron 762.0000037 magnetization 0.0000000 + augmentation part -16.5017017 magnetization 0.2322280 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54945.52874382 + -Hartree energ DENC = -10873.44986843 + -exchange EXHF = 2069.42737225 + -V(xc)+E(xc) XCENC = 1528.99450811 + PAW double counting = 61317.15975000 -60707.91562366 + entropy T*S EENTRO = -0.00043855 + eigenvalues EBANDS = -4700.42868716 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.62877326 eV + + energy without entropy = -1017.62833471 energy(sigma->0) = -1017.62855398 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 22( 22) --------------------------------------- + + + POTLOK: cpu time 0.2792: real time 0.2954 + SETDIJ: cpu time 3.7005: real time 3.7017 + EDDAV: cpu time 27.2995: real time 27.3204 + DOS: cpu time 0.0014: real time 0.0013 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.3590: real time 31.3975 + + eigenvalue-minimisations : 2968 + total energy-change (2. order) :-0.3218635E+00 (-0.1582190E+00) + number of electron 762.0000036 magnetization -0.0000001 + augmentation part -16.5109231 magnetization 0.2471812 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54945.52874382 + -Hartree energ DENC = -10873.58110807 + -exchange EXHF = 2068.93308236 + -V(xc)+E(xc) XCENC = 1528.95801670 + PAW double counting = 61314.24005155 -60704.84446685 + entropy T*S EENTRO = -0.00329826 + eigenvalues EBANDS = -4700.23712839 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.95063678 eV + + energy without entropy = -1017.94733852 energy(sigma->0) = -1017.94898765 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 22( 23) --------------------------------------- + + + POTLOK: cpu time 0.2809: real time 0.2954 + SETDIJ: cpu time 3.6921: real time 3.6939 + EDDAV: cpu time 27.1409: real time 27.1583 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0787: real time 0.0787 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.1947: real time 31.2284 + + eigenvalue-minimisations : 2840 + total energy-change (2. order) : 0.4570817E+00 (-0.5526741E+00) + number of electron 762.0000036 magnetization -0.0000000 + augmentation part -16.4314917 magnetization 0.2235034 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54945.52874382 + -Hartree energ DENC = -10873.24497345 + -exchange EXHF = 2069.29280809 + -V(xc)+E(xc) XCENC = 1529.08752143 + PAW double counting = 61314.26508679 -60704.96139103 + entropy T*S EENTRO = -0.00066966 + eigenvalues EBANDS = -4700.51615143 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.49355509 eV + + energy without entropy = -1017.49288543 energy(sigma->0) = -1017.49322026 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 22( 24) --------------------------------------- + + + POTLOK: cpu time 0.2797: real time 0.2940 + SETDIJ: cpu time 3.6999: real time 3.7018 + EDDAV: cpu time 27.2518: real time 27.2688 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.3112: real time 31.3444 + + eigenvalue-minimisations : 2920 + total energy-change (2. order) :-0.8329163E+00 (-0.7062697E+00) + number of electron 762.0000036 magnetization 0.0000000 + augmentation part -16.4911512 magnetization 0.2280606 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54945.52874382 + -Hartree energ DENC = -10872.14572560 + -exchange EXHF = 2068.38889831 + -V(xc)+E(xc) XCENC = 1528.82531152 + PAW double counting = 61314.72136776 -60705.43923884 + entropy T*S EENTRO = -0.00070811 + eigenvalues EBANDS = -4701.26059057 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.32647136 eV + + energy without entropy = -1018.32576325 energy(sigma->0) = -1018.32611730 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 22( 25) --------------------------------------- + + + POTLOK: cpu time 0.2957: real time 0.2965 + SETDIJ: cpu time 3.7049: real time 3.7062 + EDDAV: cpu time 27.2768: real time 27.2960 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0770: real time 0.0770 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.3567: real time 31.3782 + + eigenvalue-minimisations : 2744 + total energy-change (2. order) : 0.6732361E+00 (-0.6018701E+00) + number of electron 762.0000037 magnetization 0.0000000 + augmentation part -16.5514187 magnetization 0.2162350 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54945.52874382 + -Hartree energ DENC = -10873.10416811 + -exchange EXHF = 2068.96742120 + -V(xc)+E(xc) XCENC = 1528.91938608 + PAW double counting = 61315.23127848 -60705.86085702 + entropy T*S EENTRO = -0.00000286 + eigenvalues EBANDS = -4700.39050724 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.65323529 eV + + energy without entropy = -1017.65323243 energy(sigma->0) = -1017.65323386 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 22( 26) --------------------------------------- + + + POTLOK: cpu time 0.2866: real time 0.3031 + SETDIJ: cpu time 3.6989: real time 3.7007 + EDDAV: cpu time 27.1403: real time 27.1589 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 31.2055: real time 31.2424 + + eigenvalue-minimisations : 2840 + total energy-change (2. order) :-0.4032561E+00 (-0.1935281E+00) + number of electron 762.0000036 magnetization -0.0000001 + augmentation part -16.4779181 magnetization 0.2505264 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54945.52874382 + -Hartree energ DENC = -10873.62461340 + -exchange EXHF = 2069.16989067 + -V(xc)+E(xc) XCENC = 1528.96538921 + PAW double counting = 61315.32485936 -60705.73671398 + entropy T*S EENTRO = -0.00012661 + eigenvalues EBANDS = -4700.73939078 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.05649135 eV + + energy without entropy = -1018.05636474 energy(sigma->0) = -1018.05642805 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 22( 27) --------------------------------------- + + + POTLOK: cpu time 0.2866: real time 0.3030 + SETDIJ: cpu time 3.6956: real time 3.6975 + EDDAV: cpu time 27.0817: real time 27.1024 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0782: real time 0.0782 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.1445: real time 31.1835 + + eigenvalue-minimisations : 2800 + total energy-change (2. order) : 0.1249765E+01 (-0.1071217E+01) + number of electron 762.0000036 magnetization -0.0000000 + augmentation part -16.3264271 magnetization 0.2021391 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54945.52874382 + -Hartree energ DENC = -10874.01932704 + -exchange EXHF = 2070.07649078 + -V(xc)+E(xc) XCENC = 1529.25498045 + PAW double counting = 61318.15575648 -60708.91926497 + entropy T*S EENTRO = -0.00233197 + eigenvalues EBANDS = -4699.93724400 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1016.80672607 eV + + energy without entropy = -1016.80439410 energy(sigma->0) = -1016.80556008 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 22( 28) --------------------------------------- + + + POTLOK: cpu time 0.2815: real time 0.2958 + SETDIJ: cpu time 3.7004: real time 3.7023 + EDDAV: cpu time 27.5323: real time 27.5514 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.5937: real time 31.6290 + + eigenvalue-minimisations : 2928 + total energy-change (2. order) :-0.2374612E+01 (-0.1997785E+01) + number of electron 762.0000036 magnetization 0.0000000 + augmentation part -16.4104251 magnetization 0.2144152 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54945.52874382 + -Hartree energ DENC = -10872.43613184 + -exchange EXHF = 2068.07152708 + -V(xc)+E(xc) XCENC = 1528.75443898 + PAW double counting = 61319.18958685 -60710.17207516 + entropy T*S EENTRO = -0.00308159 + eigenvalues EBANDS = -4701.16981668 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.18133818 eV + + energy without entropy = -1019.17825659 energy(sigma->0) = -1019.17979739 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 22( 29) --------------------------------------- + + + POTLOK: cpu time 0.2946: real time 0.2948 + SETDIJ: cpu time 3.6998: real time 3.7015 + EDDAV: cpu time 27.3809: real time 27.3999 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 31.4551: real time 31.4758 + + eigenvalue-minimisations : 2840 + total energy-change (2. order) : 0.1538924E+01 (-0.8762135E+00) + number of electron 762.0000037 magnetization 0.0000000 + augmentation part -16.5259246 magnetization 0.2000357 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54945.52874382 + -Hartree energ DENC = -10873.12679000 + -exchange EXHF = 2068.71809637 + -V(xc)+E(xc) XCENC = 1528.85497318 + PAW double counting = 61317.89997168 -60708.79894933 + entropy T*S EENTRO = -0.00000431 + eigenvalues EBANDS = -4699.77392588 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.64241412 eV + + energy without entropy = -1017.64240981 energy(sigma->0) = -1017.64241197 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 22( 30) --------------------------------------- + + + POTLOK: cpu time 0.2957: real time 0.2958 + SETDIJ: cpu time 3.7287: real time 3.7307 + EDDAV: cpu time 27.3382: real time 27.3565 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.4427: real time 31.4631 + + eigenvalue-minimisations : 2824 + total energy-change (2. order) :-0.4780882E+00 (-0.4026741E+00) + number of electron 762.0000036 magnetization -0.0000001 + augmentation part -16.4397966 magnetization 0.2427579 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54945.52874382 + -Hartree energ DENC = -10874.70510862 + -exchange EXHF = 2069.44229903 + -V(xc)+E(xc) XCENC = 1529.00915252 + PAW double counting = 61317.15385617 -60707.73514158 + entropy T*S EENTRO = -0.00013135 + eigenvalues EBANDS = -4699.86964262 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.12050228 eV + + energy without entropy = -1018.12037093 energy(sigma->0) = -1018.12043661 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 22( 31) --------------------------------------- + + + POTLOK: cpu time 0.2818: real time 0.2962 + SETDIJ: cpu time 3.6916: real time 3.6934 + EDDAV: cpu time 27.3048: real time 27.3232 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0802: real time 0.0802 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.3606: real time 31.3952 + + eigenvalue-minimisations : 2808 + total energy-change (2. order) : 0.1848118E+01 (-0.1258081E+01) + number of electron 762.0000036 magnetization -0.0000000 + augmentation part -16.2675422 magnetization 0.1967847 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54945.52874382 + -Hartree energ DENC = -10875.49423721 + -exchange EXHF = 2070.50488191 + -V(xc)+E(xc) XCENC = 1529.39064186 + PAW double counting = 61321.02675528 -60712.07370515 + entropy T*S EENTRO = -0.00966189 + eigenvalues EBANDS = -4698.20127290 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1016.27238392 eV + + energy without entropy = -1016.26272203 energy(sigma->0) = -1016.26755297 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 22( 32) --------------------------------------- + + + POTLOK: cpu time 0.3013: real time 0.3014 + SETDIJ: cpu time 3.7081: real time 3.7100 + EDDAV: cpu time 27.4253: real time 27.4428 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0782: real time 0.0787 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.5152: real time 31.5351 + + eigenvalue-minimisations : 2888 + total energy-change (2. order) :-0.3406212E+01 (-0.2776476E+01) + number of electron 762.0000037 magnetization 0.0000001 + augmentation part -16.3865738 magnetization 0.2230990 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54945.52874382 + -Hartree energ DENC = -10872.94894715 + -exchange EXHF = 2067.70834817 + -V(xc)+E(xc) XCENC = 1528.73264284 + PAW double counting = 61322.18855032 -60713.45894369 + entropy T*S EENTRO = -0.00002291 + eigenvalues EBANDS = -4700.48443731 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.67859554 eV + + energy without entropy = -1019.67857263 energy(sigma->0) = -1019.67858408 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 22( 33) --------------------------------------- + + + POTLOK: cpu time 0.2805: real time 0.2951 + SETDIJ: cpu time 3.7005: real time 3.7023 + EDDAV: cpu time 27.0475: real time 27.0664 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.1080: real time 31.1433 + + eigenvalue-minimisations : 2768 + total energy-change (2. order) : 0.2131451E+01 (-0.1063854E+01) + number of electron 762.0000037 magnetization 0.0000000 + augmentation part -16.4481394 magnetization 0.1818796 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54945.52874382 + -Hartree energ DENC = -10873.39319280 + -exchange EXHF = 2069.26248284 + -V(xc)+E(xc) XCENC = 1528.96501745 + PAW double counting = 61320.52764231 -60711.66827205 + entropy T*S EENTRO = -0.00000053 + eigenvalues EBANDS = -4699.82503562 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.54714423 eV + + energy without entropy = -1017.54714370 energy(sigma->0) = -1017.54714397 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 22( 34) --------------------------------------- + + + POTLOK: cpu time 0.2786: real time 0.2964 + SETDIJ: cpu time 3.7197: real time 3.7217 + EDDAV: cpu time 27.3711: real time 27.3909 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0783: real time 0.0783 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.4501: real time 31.4896 + + eigenvalue-minimisations : 2896 + total energy-change (2. order) :-0.8726431E+00 (-0.7961974E+00) + number of electron 762.0000036 magnetization -0.0000001 + augmentation part -16.3312661 magnetization 0.2104247 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54945.52874382 + -Hartree energ DENC = -10874.73587564 + -exchange EXHF = 2069.63387648 + -V(xc)+E(xc) XCENC = 1529.04867599 + PAW double counting = 61320.33150851 -60711.24193545 + entropy T*S EENTRO = -0.00401674 + eigenvalues EBANDS = -4700.03623463 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.41978731 eV + + energy without entropy = -1018.41577057 energy(sigma->0) = -1018.41777894 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 22( 35) --------------------------------------- + + + POTLOK: cpu time 0.2947: real time 0.2948 + SETDIJ: cpu time 3.6928: real time 3.6949 + EDDAV: cpu time 27.2735: real time 27.2918 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0791: real time 0.0798 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.3422: real time 31.3633 + + eigenvalue-minimisations : 2840 + total energy-change (2. order) : 0.2152264E+01 (-0.1444167E+01) + number of electron 762.0000036 magnetization -0.0000000 + augmentation part -16.2282752 magnetization 0.1679727 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54945.52874382 + -Hartree energ DENC = -10875.78294161 + -exchange EXHF = 2070.10889717 + -V(xc)+E(xc) XCENC = 1529.36508798 + PAW double counting = 61322.21463388 -60713.67354438 + entropy T*S EENTRO = -0.00590885 + eigenvalues EBANDS = -4697.07796199 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1016.26752362 eV + + energy without entropy = -1016.26161477 energy(sigma->0) = -1016.26456919 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 22( 36) --------------------------------------- + + + POTLOK: cpu time 0.2790: real time 0.2940 + SETDIJ: cpu time 3.7303: real time 3.7321 + EDDAV: cpu time 27.3900: real time 27.4097 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0781: real time 0.0781 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.4798: real time 31.5163 + + eigenvalue-minimisations : 2880 + total energy-change (2. order) :-0.3565850E+01 (-0.3072257E+01) + number of electron 762.0000037 magnetization 0.0000001 + augmentation part -16.3006601 magnetization 0.2115047 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54945.52874382 + -Hartree energ DENC = -10874.16190601 + -exchange EXHF = 2068.04808747 + -V(xc)+E(xc) XCENC = 1528.78064017 + PAW double counting = 61323.92449033 -60715.51494356 + entropy T*S EENTRO = -0.00080003 + eigenvalues EBANDS = -4699.49315600 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.83337344 eV + + energy without entropy = -1019.83257342 energy(sigma->0) = -1019.83297343 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 22( 37) --------------------------------------- + + + POTLOK: cpu time 0.2950: real time 0.2952 + SETDIJ: cpu time 3.7012: real time 3.7031 + EDDAV: cpu time 27.1336: real time 27.1526 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0797: real time 0.0797 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.2118: real time 31.2329 + + eigenvalue-minimisations : 2832 + total energy-change (2. order) : 0.2808360E+01 (-0.1539487E+01) + number of electron 762.0000037 magnetization -0.0000000 + augmentation part -16.3571484 magnetization 0.1796266 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54945.52874382 + -Hartree energ DENC = -10874.66230604 + -exchange EXHF = 2069.13237914 + -V(xc)+E(xc) XCENC = 1528.97926591 + PAW double counting = 61322.77468933 -60714.34661979 + entropy T*S EENTRO = -0.00388983 + eigenvalues EBANDS = -4697.48274591 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.02501300 eV + + energy without entropy = -1017.02112317 energy(sigma->0) = -1017.02306809 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 22( 38) --------------------------------------- + + + POTLOK: cpu time 0.2821: real time 0.2967 + SETDIJ: cpu time 3.6927: real time 3.6939 + EDDAV: cpu time 27.3895: real time 27.4101 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0784: real time 0.0784 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.4451: real time 31.4815 + + eigenvalue-minimisations : 2872 + total energy-change (2. order) :-0.1713779E+01 (-0.1429659E+01) + number of electron 762.0000037 magnetization -0.0000000 + augmentation part -16.3579854 magnetization 0.2133268 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54945.52874382 + -Hartree energ DENC = -10874.83151056 + -exchange EXHF = 2068.50699341 + -V(xc)+E(xc) XCENC = 1528.90598533 + PAW double counting = 61323.85059305 -60715.08950724 + entropy T*S EENTRO = -0.03793483 + eigenvalues EBANDS = -4698.62762564 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.73879232 eV + + energy without entropy = -1018.70085748 energy(sigma->0) = -1018.71982490 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 22( 39) --------------------------------------- + + + POTLOK: cpu time 0.2794: real time 0.2953 + SETDIJ: cpu time 3.6999: real time 3.7016 + EDDAV: cpu time 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If you find | +| spurious results, we suggest increasing NELM, if you were close to | +| convergence or switching to a different ALGO or adjusting the | +| density mixing parameters otherwise. | +| | + ----------------------------------------------------------------------------- + + + optimized coefficients for linear combined projectors, energy window -32.97 11.25 + species Ce NT= 1 L= 0 0.990 -0.097 + species Ce NT= 1 L= 1 0.969 -0.001 + species Ce NT= 1 L= 2 0.726 -0.775 + species Ce NT= 1 L= 3 0.984 0.986 + species O NT= 2 L= 0 0.901 -0.969 + species O NT= 2 L= 1 0.851 -0.934 + + + + total charge + +# of ion s p d f tot +-------------------------------------------------- + 1 2.034 5.848 0.963 0.799 9.643 + 2 2.036 5.845 0.969 0.809 9.659 + 3 2.035 5.849 0.975 0.808 9.668 + 4 2.033 5.847 0.951 0.777 9.607 + 5 2.031 5.846 0.914 0.760 9.551 + 6 2.029 5.842 0.925 0.769 9.565 + 7 2.033 5.847 0.952 0.781 9.613 + 8 2.030 5.843 0.941 0.785 9.599 + 9 2.062 5.830 1.023 1.451 10.367 + 10 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+-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9826: real time 3.9846 + + +-------------------------------------------------------------------------------------------------------- + + + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0318: real time 0.0744 + FEWALD: cpu time 0.0061: real time 0.0063 + + real space projection operators: + total allocation : 64587.19 KBytes + max/ min on nodes : 4801.38 3682.88 + + ORTHCH: cpu time 0.2124: real time 0.2124 + LOOP+: cpu time 1321.1316: real time 1322.5181 + + +--------------------------------------- Ionic step 23 ------------------------------------------- + + + + +--------------------------------------- Iteration 23( 1) --------------------------------------- + + + POTLOK: cpu time 0.2711: real time 0.2711 + SETDIJ: cpu time 3.6933: real time 3.6951 + EDDAV: cpu time 26.9337: real time 26.9536 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0786: real time 0.0786 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.9789: real time 31.0007 + + eigenvalue-minimisations : 2712 + total energy-change (2. order) :-0.1909062E-01 (-0.4006784E+01) + number of electron 762.0000031 magnetization 0.0000000 + augmentation part -16.4451330 magnetization 0.2193085 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54965.57605043 + -Hartree energ DENC = -10856.92698094 + -exchange EXHF = 2069.40602846 + -V(xc)+E(xc) XCENC = 1528.97018836 + PAW double counting = 61323.46609410 -60714.63148763 + entropy T*S EENTRO = -0.00017781 + eigenvalues EBANDS = -4696.14499969 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.32442758 eV + + energy without entropy = -1017.32424977 energy(sigma->0) = -1017.32433868 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 2) --------------------------------------- + + + POTLOK: cpu time 0.2801: real time 0.2954 + SETDIJ: cpu time 3.6977: real time 3.6996 + EDDAV: cpu time 27.6251: real time 27.6452 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0785: real time 0.0785 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.6838: real time 31.7211 + + eigenvalue-minimisations : 3064 + total energy-change (2. order) :-0.1539048E+01 (-0.7266022E+00) + number of electron 762.0000027 magnetization 0.0000000 + augmentation part -16.3881009 magnetization 0.2236772 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54965.57605043 + -Hartree energ DENC = -10855.29083028 + -exchange EXHF = 2068.47026994 + -V(xc)+E(xc) XCENC = 1528.83945795 + PAW double counting = 61310.01005954 -60700.89648434 + entropy T*S EENTRO = -0.00703606 + eigenvalues EBANDS = -4698.52582004 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.86347573 eV + + energy without entropy = -1018.85643967 energy(sigma->0) = -1018.85995770 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 3) --------------------------------------- + + + POTLOK: cpu time 0.2805: real time 0.2952 + SETDIJ: cpu time 3.6969: real time 3.6987 + EDDAV: cpu time 27.2240: real time 27.2427 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0791: real time 0.0791 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.2827: real time 31.3179 + + eigenvalue-minimisations : 2856 + total energy-change (2. order) : 0.1793444E+01 (-0.1412269E+01) + number of electron 762.0000025 magnetization 0.0000000 + augmentation part -16.2152887 magnetization 0.1377624 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54965.57605043 + -Hartree energ DENC = -10856.30233698 + -exchange EXHF = 2070.12850324 + -V(xc)+E(xc) XCENC = 1529.26973249 + PAW double counting = 61302.30503222 -60693.62275307 + entropy T*S EENTRO = -0.02102849 + eigenvalues EBANDS = -4697.36408896 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.07003198 eV + + energy without entropy = -1017.04900349 energy(sigma->0) = -1017.05951773 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 4) --------------------------------------- + + + POTLOK: cpu time 0.2793: real time 0.2952 + SETDIJ: cpu time 3.6966: real time 3.6987 + EDDAV: cpu time 27.5665: real time 27.5865 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0783: real time 0.0783 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.6231: real time 31.6611 + + eigenvalue-minimisations : 2880 + total energy-change (2. order) :-0.2325190E+01 (-0.1167894E+01) + number of electron 762.0000024 magnetization 0.0000001 + augmentation part -16.4112315 magnetization 0.2087504 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54965.57605043 + -Hartree energ DENC = -10854.85491830 + -exchange EXHF = 2067.59222491 + -V(xc)+E(xc) XCENC = 1528.70535541 + PAW double counting = 61295.30038814 -60686.79310124 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4697.88207859 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.39522211 eV + + energy without entropy = -1019.39522211 energy(sigma->0) = -1019.39522211 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 5) --------------------------------------- + + + POTLOK: cpu time 0.2795: real time 0.2951 + SETDIJ: cpu time 3.7309: real time 3.7328 + EDDAV: cpu time 26.9699: real time 26.9890 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0779: real time 0.0779 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.0604: real time 31.0970 + + eigenvalue-minimisations : 2808 + total energy-change (2. order) : 0.1549592E+01 (-0.1090071E+01) + number of electron 762.0000024 magnetization 0.0000000 + augmentation part -16.3637412 magnetization 0.1722609 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54965.57605043 + -Hartree energ DENC = -10856.08823187 + -exchange EXHF = 2070.03748378 + -V(xc)+E(xc) XCENC = 1529.04071993 + PAW double counting = 61292.98553248 -60684.32449323 + entropy T*S EENTRO = -0.00000110 + eigenvalues EBANDS = -4698.03354805 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.84563048 eV + + energy without entropy = -1017.84562938 energy(sigma->0) = -1017.84562993 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 6) --------------------------------------- + + + POTLOK: cpu time 0.2935: real time 0.2936 + SETDIJ: cpu time 3.6938: real time 3.6958 + EDDAV: cpu time 27.3277: real time 27.3448 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0770: real time 0.0770 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.3944: real time 31.4137 + + eigenvalue-minimisations : 2896 + total energy-change (2. order) :-0.1304941E+01 (-0.9295897E+00) + number of electron 762.0000023 magnetization 0.0000000 + augmentation part -16.2659139 magnetization 0.1912036 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54965.57605043 + -Hartree energ DENC = -10855.84405461 + -exchange EXHF = 2069.24721955 + -V(xc)+E(xc) XCENC = 1528.92876083 + PAW double counting = 61288.40145326 -60679.64692027 + entropy T*S EENTRO = -0.00033027 + eigenvalues EBANDS = -4698.77360745 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.15057140 eV + + energy without entropy = -1019.15024113 energy(sigma->0) = -1019.15040626 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 7) --------------------------------------- + + + POTLOK: cpu time 0.2798: real time 0.2952 + SETDIJ: cpu time 3.7012: real time 3.7029 + EDDAV: cpu time 26.9876: real time 27.0051 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.0486: real time 31.0832 + + eigenvalue-minimisations : 2840 + total energy-change (2. order) : 0.2119734E+01 (-0.1386786E+01) + number of electron 762.0000023 magnetization 0.0000000 + augmentation part -16.2045584 magnetization 0.1440482 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54965.57605043 + -Hartree energ DENC = -10856.80257391 + -exchange EXHF = 2069.86110197 + -V(xc)+E(xc) XCENC = 1529.22368551 + PAW double counting = 61287.41063542 -60679.15577258 + entropy T*S EENTRO = -0.00046250 + eigenvalues EBANDS = -4696.10435878 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.03083730 eV + + energy without entropy = -1017.03037479 energy(sigma->0) = -1017.03060605 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 8) --------------------------------------- + + + POTLOK: cpu time 0.2839: real time 0.2961 + SETDIJ: cpu time 3.6938: real time 3.6956 + EDDAV: cpu time 27.2316: real time 27.2491 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0773: real time 0.0780 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.2890: real time 31.3212 + + eigenvalue-minimisations : 2888 + total energy-change (2. order) :-0.3213765E+01 (-0.2807045E+01) + number of electron 762.0000023 magnetization 0.0000000 + augmentation part -16.1964639 magnetization 0.1704930 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54965.57605043 + -Hartree energ DENC = -10856.82651765 + -exchange EXHF = 2068.72011244 + -V(xc)+E(xc) XCENC = 1528.77295623 + PAW double counting = 61290.23497473 -60682.02499539 + entropy T*S EENTRO = -0.00021182 + eigenvalues EBANDS = -4697.65782819 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.24460209 eV + + energy without entropy = -1020.24439026 energy(sigma->0) = -1020.24449618 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 9) --------------------------------------- + + + POTLOK: cpu time 0.2798: real time 0.2949 + SETDIJ: cpu time 3.7343: real time 3.7362 + EDDAV: cpu time 26.9764: real time 26.9942 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0795: real time 0.0795 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.0725: real time 31.1072 + + eigenvalue-minimisations : 2816 + total energy-change (2. order) : 0.3405000E+01 (-0.1838529E+01) + number of electron 762.0000022 magnetization -0.0000000 + augmentation part -16.2024693 magnetization 0.1177962 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54965.57605043 + -Hartree energ DENC = -10857.24148531 + -exchange EXHF = 2069.68526207 + -V(xc)+E(xc) XCENC = 1529.07471586 + PAW double counting = 61290.96482806 -60683.01560367 + entropy T*S EENTRO = -0.03101024 + eigenvalues EBANDS = -4694.81321603 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1016.83960169 eV + + energy without entropy = -1016.80859145 energy(sigma->0) = -1016.82409657 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 10) --------------------------------------- + + + POTLOK: cpu time 0.2804: real time 0.2948 + SETDIJ: cpu time 3.7045: real time 3.7064 + EDDAV: cpu time 27.3836: real time 27.4020 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0783: real time 0.0783 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.4489: real time 31.4836 + + eigenvalue-minimisations : 2808 + total energy-change (2. order) :-0.2770679E+01 (-0.2021781E+01) + number of electron 762.0000022 magnetization 0.0000000 + augmentation part -16.2983244 magnetization 0.1800064 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54965.57605043 + -Hartree energ DENC = -10856.59943108 + -exchange EXHF = 2067.82201255 + -V(xc)+E(xc) XCENC = 1528.76317340 + PAW double counting = 61293.09791486 -60684.91185164 + entropy T*S EENTRO = -0.02525633 + eigenvalues EBANDS = -4696.29375025 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.61028092 eV + + energy without entropy = -1019.58502458 energy(sigma->0) = -1019.59765275 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 11) --------------------------------------- + + + POTLOK: cpu time 0.2942: real time 0.2943 + SETDIJ: cpu time 3.7103: real time 3.7124 + EDDAV: cpu time 27.1967: real time 27.2141 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0786: real time 0.0786 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.2823: real time 31.3019 + + eigenvalue-minimisations : 2816 + total energy-change (2. order) : 0.2354252E+01 (-0.1965613E+01) + number of electron 762.0000022 magnetization 0.0000000 + augmentation part -16.1886752 magnetization 0.1273009 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54965.57605043 + -Hartree energ DENC = -10860.03065579 + -exchange EXHF = 2070.24133230 + -V(xc)+E(xc) XCENC = 1529.33097981 + PAW double counting = 61296.24912591 -60688.27124476 + entropy T*S EENTRO = -0.02788934 + eigenvalues EBANDS = -4693.28458453 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.25602882 eV + + energy without entropy = -1017.22813948 energy(sigma->0) = -1017.24208415 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 12) --------------------------------------- + + + POTLOK: cpu time 0.2785: real time 0.2949 + SETDIJ: cpu time 3.7023: real time 3.7037 + EDDAV: cpu time 27.6864: real time 27.7052 + DOS: cpu time 0.0015: real time 0.0014 + CHARGE: cpu time 0.0782: real time 0.0782 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 31.7479: real time 31.7844 + + eigenvalue-minimisations : 2856 + total energy-change (2. order) :-0.1691780E+01 (-0.9192135E+00) + number of electron 762.0000023 magnetization 0.0000001 + augmentation part -16.3783530 magnetization 0.2043026 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54965.57605043 + -Hartree energ DENC = -10858.07634048 + -exchange EXHF = 2067.65848046 + -V(xc)+E(xc) XCENC = 1528.86639373 + PAW double counting = 61292.05583717 -60683.91056496 + entropy T*S EENTRO = -0.01541386 + eigenvalues EBANDS = -4694.06310839 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.94780874 eV + + energy without entropy = -1018.93239489 energy(sigma->0) = -1018.94010181 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 13) --------------------------------------- + + + POTLOK: cpu time 0.2952: real time 0.2953 + SETDIJ: cpu time 3.7031: real time 3.7053 + EDDAV: cpu time 27.3171: real time 27.3380 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0793: real time 0.0793 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 31.3972: real time 31.4204 + + eigenvalue-minimisations : 2920 + total energy-change (2. order) : 0.1373063E+01 (-0.1383980E+01) + number of electron 762.0000023 magnetization -0.0000000 + augmentation part -16.2714648 magnetization 0.1641831 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54965.57605043 + -Hartree energ DENC = -10857.91610854 + -exchange EXHF = 2069.41792991 + -V(xc)+E(xc) XCENC = 1529.06319438 + PAW double counting = 61293.20586122 -60684.84032651 + entropy T*S EENTRO = -0.00909717 + eigenvalues EBANDS = -4695.03310691 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.57474605 eV + + energy without entropy = -1017.56564888 energy(sigma->0) = -1017.57019746 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 14) --------------------------------------- + + + POTLOK: cpu time 0.2792: real time 0.2947 + SETDIJ: cpu time 3.7514: real time 3.7535 + EDDAV: cpu time 27.4519: real time 27.4726 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.5626: real time 31.6009 + + eigenvalue-minimisations : 2872 + total energy-change (2. order) :-0.1332147E+01 (-0.5272779E+00) + number of electron 762.0000022 magnetization 0.0000000 + augmentation part -16.3940788 magnetization 0.2006863 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54965.57605043 + -Hartree energ DENC = -10856.29351051 + -exchange EXHF = 2067.97952833 + -V(xc)+E(xc) XCENC = 1528.84114671 + PAW double counting = 61290.90176823 -60682.40357360 + entropy T*S EENTRO = -0.00000309 + eigenvalues EBANDS = -4696.46915670 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.90689306 eV + + energy without entropy = -1018.90688998 energy(sigma->0) = -1018.90689152 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 15) --------------------------------------- + + + POTLOK: cpu time 0.2824: real time 0.2957 + SETDIJ: cpu time 3.7081: real time 3.7099 + EDDAV: cpu time 26.8466: real time 26.8646 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0773: real time 0.0773 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.9168: real time 30.9499 + + eigenvalue-minimisations : 2696 + total energy-change (2. order) : 0.1476198E+01 (-0.9991274E+00) + number of electron 762.0000022 magnetization -0.0000000 + augmentation part -16.2225204 magnetization 0.1601594 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54965.57605043 + -Hartree energ DENC = -10858.50229049 + -exchange EXHF = 2070.80000526 + -V(xc)+E(xc) XCENC = 1529.33196607 + PAW double counting = 61291.27579296 -60682.88473965 + entropy T*S EENTRO = -0.00011016 + eigenvalues EBANDS = -4695.98822671 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.43069515 eV + + energy without entropy = -1017.43058499 energy(sigma->0) = -1017.43064007 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 16) --------------------------------------- + + + POTLOK: cpu time 0.2822: real time 0.2952 + SETDIJ: cpu time 3.6890: real time 3.6907 + EDDAV: cpu time 27.3420: real time 27.3616 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.3928: real time 31.4270 + + eigenvalue-minimisations : 2928 + total energy-change (2. order) :-0.2215317E+01 (-0.1977939E+01) + number of electron 762.0000022 magnetization 0.0000001 + augmentation part -16.2619258 magnetization 0.1869278 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54965.57605043 + -Hartree energ DENC = -10857.44850566 + -exchange EXHF = 2068.76316988 + -V(xc)+E(xc) XCENC = 1528.86758316 + PAW double counting = 61288.13970642 -60679.87580507 + entropy T*S EENTRO = -0.01831344 + eigenvalues EBANDS = -4696.61075460 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.64601174 eV + + energy without entropy = -1019.62769830 energy(sigma->0) = -1019.63685502 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 17) --------------------------------------- + + + POTLOK: cpu time 0.2794: real time 0.2976 + SETDIJ: cpu time 3.6987: real time 3.7005 + EDDAV: cpu time 27.2242: real time 27.2438 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0783: real time 0.0783 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.2829: real time 31.3225 + + eigenvalue-minimisations : 2848 + total energy-change (2. order) : 0.1677904E+01 (-0.1813089E+01) + number of electron 762.0000022 magnetization -0.0000000 + augmentation part -16.3298732 magnetization 0.1574156 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54965.57605043 + -Hartree energ DENC = -10855.96434839 + -exchange EXHF = 2068.31473677 + -V(xc)+E(xc) XCENC = 1528.89500832 + PAW double counting = 61284.76989097 -60676.57429749 + entropy T*S EENTRO = -0.02611942 + eigenvalues EBANDS = -4695.91988576 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.96810744 eV + + energy without entropy = -1017.94198802 energy(sigma->0) = -1017.95504773 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 18) --------------------------------------- + + + POTLOK: cpu time 0.2954: real time 0.2955 + SETDIJ: cpu time 3.6961: real time 3.6982 + EDDAV: cpu time 27.3938: real time 27.4127 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.4651: real time 31.4862 + + eigenvalue-minimisations : 2832 + total energy-change (2. order) :-0.7193197E+00 (-0.7418395E+00) + number of electron 762.0000022 magnetization 0.0000000 + augmentation part -16.4111098 magnetization 0.2040412 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54965.57605043 + -Hartree energ DENC = -10856.45152571 + -exchange EXHF = 2068.39263465 + -V(xc)+E(xc) XCENC = 1528.83814059 + PAW double counting = 61286.26209276 -60677.69192540 + entropy T*S EENTRO = -0.00936075 + eigenvalues EBANDS = -4696.56439086 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.68742715 eV + + energy without entropy = -1018.67806639 energy(sigma->0) = -1018.68274677 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 19) --------------------------------------- + + + POTLOK: cpu time 0.2803: real time 0.2951 + SETDIJ: cpu time 3.7080: real time 3.7095 + EDDAV: cpu time 27.0941: real time 27.1119 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0782: real time 0.0788 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.1629: real time 31.1975 + + eigenvalue-minimisations : 2752 + total energy-change (2. order) : 0.1749513E+01 (-0.1286482E+01) + number of electron 762.0000022 magnetization 0.0000000 + augmentation part -16.2279775 magnetization 0.1428196 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54965.57605043 + -Hartree energ DENC = -10859.49402688 + -exchange EXHF = 2070.95502050 + -V(xc)+E(xc) XCENC = 1529.37976776 + PAW double counting = 61292.69665948 -60684.25328018 + entropy T*S EENTRO = -0.02841910 + eigenvalues EBANDS = -4694.73054319 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1016.93791405 eV + + energy without entropy = -1016.90949495 energy(sigma->0) = -1016.92370450 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 20) --------------------------------------- + + + POTLOK: cpu time 0.2791: real time 0.2962 + SETDIJ: cpu time 3.6906: real time 3.6924 + EDDAV: cpu time 27.4303: real time 27.4495 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0788: real time 0.0788 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.4811: real time 31.5192 + + eigenvalue-minimisations : 2832 + total energy-change (2. order) :-0.2144247E+01 (-0.1009080E+01) + number of electron 762.0000022 magnetization 0.0000000 + augmentation part -16.4366522 magnetization 0.1824793 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54965.57605043 + -Hartree energ DENC = -10856.44655011 + -exchange EXHF = 2067.54860517 + -V(xc)+E(xc) XCENC = 1528.80459088 + PAW double counting = 61289.65739993 -60681.26910774 + entropy T*S EENTRO = -0.00246821 + eigenvalues EBANDS = -4695.91153827 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.08216077 eV + + energy without entropy = -1019.07969256 energy(sigma->0) = -1019.08092667 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 21) --------------------------------------- + + + POTLOK: cpu time 0.2803: real time 0.2965 + SETDIJ: cpu time 3.6906: real time 3.6925 + EDDAV: cpu time 27.1987: real time 27.2185 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0773: real time 0.0773 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.2491: real time 31.2870 + + eigenvalue-minimisations : 2872 + total energy-change (2. order) : 0.9394259E+00 (-0.5019796E+00) + number of electron 762.0000022 magnetization 0.0000000 + augmentation part -16.4809382 magnetization 0.1705844 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54965.57605043 + -Hartree energ DENC = -10856.21706331 + -exchange EXHF = 2069.12265716 + -V(xc)+E(xc) XCENC = 1528.89052821 + PAW double counting = 61287.13797724 -60678.37577378 + entropy T*S EENTRO = -0.00000393 + eigenvalues EBANDS = -4697.23796408 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.14273492 eV + + energy without entropy = -1018.14273099 energy(sigma->0) = -1018.14273295 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 22) --------------------------------------- + + + POTLOK: cpu time 0.2815: real time 0.2963 + SETDIJ: cpu time 3.6959: real time 3.6974 + EDDAV: cpu time 27.2709: real time 27.2899 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.3277: real time 31.3629 + + eigenvalue-minimisations : 2904 + total energy-change (2. order) :-0.3161153E+00 (-0.1458860E+00) + number of electron 762.0000022 magnetization -0.0000000 + augmentation part -16.3824912 magnetization 0.2103665 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54965.57605043 + -Hartree energ DENC = -10856.27549552 + -exchange EXHF = 2069.36146856 + -V(xc)+E(xc) XCENC = 1528.96232894 + PAW double counting = 61283.50743158 -60674.43921875 + entropy T*S EENTRO = -0.00400694 + eigenvalues EBANDS = -4698.10826571 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.45885026 eV + + energy without entropy = -1018.45484332 energy(sigma->0) = -1018.45684679 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 23) --------------------------------------- + + + POTLOK: cpu time 0.3355: real time 0.3356 + SETDIJ: cpu time 3.6922: real time 3.6941 + EDDAV: cpu time 26.9861: real time 27.0051 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0009: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.0938: real time 31.1147 + + eigenvalue-minimisations : 2840 + total energy-change (2. order) : 0.1151742E+01 (-0.9919969E+00) + number of electron 762.0000022 magnetization 0.0000000 + augmentation part -16.2436296 magnetization 0.1653207 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54965.57605043 + -Hartree energ DENC = -10856.63837133 + -exchange EXHF = 2069.91988327 + -V(xc)+E(xc) XCENC = 1529.21077714 + PAW double counting = 61283.70286151 -60675.03054100 + entropy T*S EENTRO = -0.00748836 + eigenvalues EBANDS = -4697.00113720 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.30710839 eV + + energy without entropy = -1017.29962004 energy(sigma->0) = -1017.30336421 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 24) --------------------------------------- + + + POTLOK: cpu time 0.2815: real time 0.2950 + SETDIJ: cpu time 3.7008: real time 3.7027 + EDDAV: cpu time 27.2850: real time 27.3026 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0783: real time 0.0783 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.3479: real time 31.3808 + + eigenvalue-minimisations : 2920 + total energy-change (2. order) :-0.2375291E+01 (-0.1918483E+01) + number of electron 762.0000022 magnetization 0.0000001 + augmentation part -16.3558113 magnetization 0.1860104 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54965.57605043 + -Hartree energ DENC = -10855.13728879 + -exchange EXHF = 2067.97817585 + -V(xc)+E(xc) XCENC = 1528.68542290 + PAW double counting = 61285.22952176 -60676.69938894 + entropy T*S EENTRO = -0.00001844 + eigenvalues EBANDS = -4698.27573089 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.68239899 eV + + energy without entropy = -1019.68238055 energy(sigma->0) = -1019.68238977 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 25) --------------------------------------- + + + POTLOK: cpu time 0.2940: real time 0.2949 + SETDIJ: cpu time 3.7028: real time 3.7045 + EDDAV: cpu time 26.8557: real time 26.8743 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.9322: real time 30.9534 + + eigenvalue-minimisations : 2752 + total energy-change (2. order) : 0.1855490E+01 (-0.1266737E+01) + number of electron 762.0000022 magnetization 0.0000000 + augmentation part -16.3490998 magnetization 0.1310125 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54965.57605043 + -Hartree energ DENC = -10855.94019794 + -exchange EXHF = 2069.78225407 + -V(xc)+E(xc) XCENC = 1529.02346435 + PAW double counting = 61286.17802620 -60677.57847168 + entropy T*S EENTRO = -0.00000994 + eigenvalues EBANDS = -4697.82888126 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.82690863 eV + + energy without entropy = -1017.82689869 energy(sigma->0) = -1017.82690366 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 26) --------------------------------------- + + + POTLOK: cpu time 0.2874: real time 0.2972 + SETDIJ: cpu time 3.6923: real time 3.6942 + EDDAV: cpu time 27.2286: real time 27.2474 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0773: real time 0.0778 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.2879: real time 31.3188 + + eigenvalue-minimisations : 2872 + total energy-change (2. order) :-0.1394567E+01 (-0.1021593E+01) + number of electron 762.0000022 magnetization 0.0000000 + augmentation part -16.2315752 magnetization 0.1692462 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54965.57605043 + -Hartree energ DENC = -10856.53816989 + -exchange EXHF = 2069.44176189 + -V(xc)+E(xc) XCENC = 1528.94026592 + PAW double counting = 61286.26514249 -60677.58379329 + entropy T*S EENTRO = -0.00094352 + eigenvalues EBANDS = -4698.28264705 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.22147589 eV + + energy without entropy = -1019.22053236 energy(sigma->0) = -1019.22100413 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 27) --------------------------------------- + + + POTLOK: cpu time 0.2807: real time 0.2961 + SETDIJ: cpu time 3.6957: real time 3.6975 + EDDAV: cpu time 27.0781: real time 27.0963 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0783: real time 0.0783 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.1353: real time 31.1707 + + eigenvalue-minimisations : 2760 + total energy-change (2. order) : 0.2535488E+01 (-0.1538470E+01) + number of electron 762.0000022 magnetization 0.0000000 + augmentation part -16.1610043 magnetization 0.1371277 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54965.57605043 + -Hartree energ DENC = -10858.29122780 + -exchange EXHF = 2070.31749990 + -V(xc)+E(xc) XCENC = 1529.30849542 + PAW double counting = 61288.69728752 -60680.61919360 + entropy T*S EENTRO = -0.00141422 + eigenvalues EBANDS = -4694.63434237 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1016.68598758 eV + + energy without entropy = -1016.68457336 energy(sigma->0) = -1016.68528047 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 28) --------------------------------------- + + + POTLOK: cpu time 0.2808: real time 0.2951 + SETDIJ: cpu time 3.6977: real time 3.6995 + EDDAV: cpu time 27.2648: real time 27.2824 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0782: real time 0.0782 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.3240: real time 31.3577 + + eigenvalue-minimisations : 2856 + total energy-change (2. order) :-0.3865411E+01 (-0.3653141E+01) + number of electron 762.0000022 magnetization 0.0000000 + augmentation part -16.1775662 magnetization 0.1621041 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54965.57605043 + -Hartree energ DENC = -10857.87307342 + -exchange EXHF = 2068.72197916 + -V(xc)+E(xc) XCENC = 1528.78474780 + PAW double counting = 61291.95448045 -60683.98493432 + entropy T*S EENTRO = -0.01454363 + eigenvalues EBANDS = -4696.67696219 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.55139858 eV + + energy without entropy = -1020.53685495 energy(sigma->0) = -1020.54412677 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 29) --------------------------------------- + + + POTLOK: cpu time 0.2953: real time 0.2954 + SETDIJ: cpu time 3.7049: real time 3.7067 + EDDAV: cpu time 27.1307: real time 27.1488 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0795: real time 0.0795 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.2128: real time 31.2328 + + eigenvalue-minimisations : 2816 + total energy-change (2. order) : 0.3033379E+01 (-0.2244834E+01) + number of electron 762.0000022 magnetization -0.0000000 + augmentation part -16.2127093 magnetization 0.1222475 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54965.57605043 + -Hartree energ DENC = -10857.60035948 + -exchange EXHF = 2068.81224309 + -V(xc)+E(xc) XCENC = 1528.96805584 + PAW double counting = 61290.19476265 -60682.39305712 + entropy T*S EENTRO = -0.03842529 + eigenvalues EBANDS = -4693.99814726 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.51802000 eV + + energy without entropy = -1017.47959472 energy(sigma->0) = -1017.49880736 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 30) --------------------------------------- + + + POTLOK: cpu time 0.2923: real time 0.2929 + SETDIJ: cpu time 3.6969: real time 3.6982 + EDDAV: cpu time 27.4569: real time 27.4767 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.5254: real time 31.5471 + + eigenvalue-minimisations : 2872 + total energy-change (2. order) :-0.1465175E+01 (-0.1429780E+01) + number of electron 762.0000022 magnetization 0.0000000 + augmentation part -16.3663181 magnetization 0.1806423 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54965.57605043 + -Hartree energ DENC = -10857.90230698 + -exchange EXHF = 2067.98035947 + -V(xc)+E(xc) XCENC = 1528.83287012 + PAW double counting = 61292.53090727 -60684.36953803 + entropy T*S EENTRO = -0.03330987 + eigenvalues EBANDS = -4694.55908501 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.98319545 eV + + energy without entropy = -1018.94988558 energy(sigma->0) = -1018.96654052 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 31) --------------------------------------- + + + POTLOK: cpu time 0.2784: real time 0.2956 + SETDIJ: cpu time 3.7101: real time 3.7120 + EDDAV: cpu time 27.0184: real time 27.0371 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0860: real time 0.0860 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 31.0956: real time 31.1333 + + eigenvalue-minimisations : 2744 + total energy-change (2. order) : 0.1422414E+01 (-0.2202559E+01) + number of electron 762.0000022 magnetization 0.0000000 + augmentation part -16.2076474 magnetization 0.0969791 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54965.57605043 + -Hartree energ DENC = -10861.33178029 + -exchange EXHF = 2070.43455927 + -V(xc)+E(xc) XCENC = 1529.40891541 + PAW double counting = 61297.85069501 -60689.76892171 + entropy T*S EENTRO = -0.01525501 + eigenvalues EBANDS = -4692.67590125 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.56078101 eV + + energy without entropy = -1017.54552600 energy(sigma->0) = -1017.55315350 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 32) --------------------------------------- + + + POTLOK: cpu time 0.2961: real time 0.2962 + SETDIJ: cpu time 3.6915: real time 3.6932 + EDDAV: cpu time 27.6512: real time 27.6706 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.7189: real time 31.7402 + + eigenvalue-minimisations : 2864 + total energy-change (2. order) :-0.1414168E+01 (-0.7012644E+00) + number of electron 762.0000022 magnetization 0.0000000 + augmentation part -16.4405036 magnetization 0.1305013 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54965.57605043 + -Hartree energ DENC = -10857.40320755 + -exchange EXHF = 2067.66283613 + -V(xc)+E(xc) XCENC = 1528.89002477 + PAW double counting = 61292.32382643 -60684.14090607 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.84443009 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.97494882 eV + + energy without entropy = -1018.97494882 energy(sigma->0) = -1018.97494882 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 33) --------------------------------------- + + + POTLOK: cpu time 0.2814: real time 0.2954 + SETDIJ: cpu time 3.6885: real time 3.6904 + EDDAV: cpu time 26.8120: real time 26.8301 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0788: real time 0.0788 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.8630: real time 30.8969 + + eigenvalue-minimisations : 2696 + total energy-change (2. order) : 0.9179860E+00 (-0.7419486E+00) + number of electron 762.0000022 magnetization 0.0000000 + augmentation part -16.3633962 magnetization 0.0859138 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54965.57605043 + -Hartree energ DENC = -10856.18289241 + -exchange EXHF = 2069.97430668 + -V(xc)+E(xc) XCENC = 1529.10783547 + PAW double counting = 61289.19413361 -60680.66809296 + entropy T*S EENTRO = -0.00000002 + eigenvalues EBANDS = -4698.01916080 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.05696285 eV + + energy without entropy = -1018.05696283 energy(sigma->0) = -1018.05696284 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 34) --------------------------------------- + + + POTLOK: cpu time 0.2795: real time 0.2968 + SETDIJ: cpu time 3.6976: real time 3.6995 + EDDAV: cpu time 27.0181: real time 27.0374 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.0754: real time 31.1140 + + eigenvalue-minimisations : 2880 + total energy-change (2. order) :-0.6977460E+00 (-0.4758088E+00) + number of electron 762.0000022 magnetization 0.0000000 + augmentation part -16.2271879 magnetization 0.1389240 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -54965.57605043 + -Hartree energ DENC = -10854.62391557 + -exchange EXHF = 2069.38995445 + -V(xc)+E(xc) XCENC = 1528.96957802 + PAW double counting = 61284.07045399 -60675.46807246 + entropy T*S EENTRO = -0.01550563 + eigenvalues EBANDS = -4699.61410925 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.75470888 eV + + energy without entropy = -1018.73920326 energy(sigma->0) = -1018.74695607 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 23( 35) --------------------------------------- + + + POTLOK: cpu time 0.2941: real time 0.2943 + SETDIJ: cpu time 3.6934: real time 3.6952 + EDDAV: cpu time 27.3191: real time 27.3368 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0809: real time 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0.751252 + 4.04840 9.43796 6.71738 0.366901 0.445021 0.268234 + 1.28720 4.09369 9.40756 0.235198 -0.192625 0.037535 + 4.04482 6.74757 9.54979 0.021508 -0.181905 0.107680 + 6.78400 9.46144 9.32603 -0.195442 0.078730 0.068504 + 1.44547 9.45118 9.39826 -0.296540 0.144082 -0.107070 + ----------------------------------------------------------------------------------- + total drift: 0.357862 -0.654600 -0.079628 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -1019.04549517 eV + + energy without entropy= -1019.04531075 energy(sigma->0) = -1019.04540296 + + d Force = 0.4991102E+00[ 0.453E+00, 0.545E+00] d Energy = 0.5604016E+00-0.613E-01 + d Force = 0.2004711E+02[ 0.188E+02, 0.213E+02] d Ewald = 0.2004731E+02-0.198E-03 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9663: real time 3.9681 + + +-------------------------------------------------------------------------------------------------------- + + + Conjugate gradient step on ions: + trial-energy change: -0.560402 1 .order -0.499110 -0.545302 -0.452918 + (g-gl).g = 0.178E+01 g.g = 0.220E+01 gl.gl = 0.103E+02 + g(Force) = 0.220E+01 g(Stress)= 0.000E+00 ortho = 0.402E+00 + gamma = 0.17329 + trial = 0.24059 + opt step = 0.96237 (harmonic = 1.42012) maximal distance =0.08498505 + next E = -1020.094437 (d E = -1.60934) + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0269: real time 0.0552 + FEWALD: cpu time 0.0042: real time 0.0042 + + real space projection operators: + total allocation : 64605.81 KBytes + max/ min on nodes : 4802.56 3687.00 + + ORTHCH: cpu time 0.2134: real time 0.2134 + LOOP+: cpu time 1317.6309: real time 1318.9598 + + +--------------------------------------- Ionic step 24 ------------------------------------------- + + + + +--------------------------------------- Iteration 24( 1) --------------------------------------- + + + POTLOK: cpu time 0.2684: real time 0.2684 + SETDIJ: cpu time 3.6937: real time 3.6957 + EDDAV: cpu time 26.7784: real time 26.7968 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0782: real time 0.0782 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.8210: real time 30.8415 + + eigenvalue-minimisations : 2520 + total energy-change (2. order) : 0.5165450E+01 (-0.2867787E+02) + number of electron 762.0000015 magnetization -0.0000001 + augmentation part -16.2769941 magnetization 0.1036193 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55011.20179590 + -Hartree energ DENC = -10814.03620835 + -exchange EXHF = 2068.69294657 + -V(xc)+E(xc) XCENC = 1528.89125815 + PAW double counting = 61288.72359316 -60680.60673373 + entropy T*S EENTRO = -0.02255760 + eigenvalues EBANDS = -4687.31460050 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1012.76114021 eV + + energy without entropy = -1012.73858261 energy(sigma->0) = -1012.74986141 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 24( 2) --------------------------------------- + + + POTLOK: cpu time 0.2787: real time 0.2978 + SETDIJ: cpu time 3.6977: real time 3.6996 + EDDAV: cpu time 27.8307: real time 27.8498 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0767: real time 0.0767 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.8860: real time 31.9261 + + eigenvalue-minimisations : 3064 + total energy-change (2. order) :-0.7289606E+01 (-0.3805882E+01) + number of electron 762.0000010 magnetization 0.0000000 + augmentation part -16.2726274 magnetization 0.1466359 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55011.20179590 + -Hartree energ DENC = -10806.52231221 + -exchange EXHF = 2066.45099378 + -V(xc)+E(xc) XCENC = 1528.14978150 + PAW double counting = 61311.28157457 -60702.91888640 + entropy T*S EENTRO = -0.00000523 + eigenvalues EBANDS = -4699.40305456 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.05074645 eV + + energy without entropy = -1020.05074122 energy(sigma->0) = -1020.05074383 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 24( 3) --------------------------------------- + + + POTLOK: cpu time 0.2821: real time 0.2967 + SETDIJ: cpu time 3.7049: real time 3.7067 + EDDAV: cpu time 27.2003: real time 27.2182 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.1064: real time 0.1064 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.2960: real time 31.3303 + + eigenvalue-minimisations : 2936 + total energy-change (2. order) : 0.2732280E+01 (-0.1861430E+01) + number of electron 762.0000007 magnetization -0.0000000 + augmentation part -16.0758886 magnetization 0.0812439 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55011.20179590 + -Hartree energ DENC = -10814.51917366 + -exchange EXHF = 2071.57769752 + -V(xc)+E(xc) XCENC = 1529.08149269 + PAW double counting = 61294.37667399 -60686.21126565 + entropy T*S EENTRO = -0.00317302 + eigenvalues EBANDS = -4694.53187994 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1017.31846598 eV + + energy without entropy = -1017.31529296 energy(sigma->0) = -1017.31687947 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 24( 4) --------------------------------------- + + + POTLOK: cpu time 0.2812: real time 0.2954 + SETDIJ: cpu time 3.6994: real time 3.7014 + EDDAV: cpu time 27.4813: real time 27.4991 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0892: real time 0.0897 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 31.5537: real time 31.5882 + + eigenvalue-minimisations : 2952 + total energy-change (2. order) :-0.3943147E+01 (-0.4023045E+01) + number of electron 762.0000005 magnetization -0.0000001 + augmentation part -16.0762640 magnetization 0.0460000 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55011.20179590 + -Hartree energ DENC = -10816.86898727 + -exchange EXHF = 2069.37851707 + -V(xc)+E(xc) XCENC = 1528.75073647 + PAW double counting = 61273.75847284 -60666.01842931 + entropy T*S EENTRO = -0.03227943 + eigenvalues EBANDS = -4693.14080554 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.26161308 eV + + energy without entropy = -1021.22933365 energy(sigma->0) = -1021.24547336 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 24( 5) --------------------------------------- + + + POTLOK: cpu time 0.2798: real time 0.2944 + SETDIJ: cpu time 3.6953: real time 3.6972 + EDDAV: cpu time 27.4558: real time 27.4751 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0791: real time 0.0791 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.5123: real time 31.5481 + + eigenvalue-minimisations : 2944 + total energy-change (2. order) : 0.2218739E+01 (-0.1660719E+01) + number of electron 762.0000004 magnetization -0.0000000 + augmentation part -16.2421762 magnetization 0.0572578 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55011.20179590 + -Hartree energ DENC = -10815.35174379 + -exchange EXHF = 2067.99445687 + -V(xc)+E(xc) XCENC = 1528.69952442 + PAW double counting = 61254.49747923 -60646.99508516 + entropy T*S EENTRO = -0.03425089 + eigenvalues EBANDS = -4690.76441694 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.04287416 eV + + energy without entropy = -1019.00862327 energy(sigma->0) = -1019.02574871 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 24( 6) --------------------------------------- + + + POTLOK: cpu time 0.2951: real time 0.2952 + SETDIJ: cpu time 3.7255: real time 3.7275 + EDDAV: cpu time 27.5459: real time 27.5673 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0779: real time 0.0779 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.6467: real time 31.6701 + + eigenvalue-minimisations : 2856 + total energy-change (2. order) :-0.2907698E+00 (-0.8515276E+00) + number of electron 762.0000003 magnetization -0.0000000 + augmentation part -16.3153710 magnetization 0.1480853 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55011.20179590 + -Hartree energ DENC = -10816.91742396 + -exchange EXHF = 2068.97041344 + -V(xc)+E(xc) XCENC = 1528.75778010 + PAW double counting = 61248.80254115 -60640.86778400 + entropy T*S EENTRO = -0.02717721 + eigenvalues EBANDS = -4690.96315562 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.33364400 eV + + energy without entropy = -1019.30646679 energy(sigma->0) = -1019.32005539 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 24( 7) --------------------------------------- + + + POTLOK: cpu time 0.2785: real time 0.2951 + SETDIJ: cpu time 3.6947: real time 3.6965 + EDDAV: cpu time 27.1785: real time 27.1956 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0781: real time 0.0781 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.2322: real time 31.2678 + + eigenvalue-minimisations : 2728 + total energy-change (2. order) : 0.9303782E+00 (-0.1790493E+01) + number of electron 762.0000003 magnetization -0.0000000 + augmentation part -16.1900801 magnetization 0.0404675 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55011.20179590 + -Hartree energ DENC = -10818.98828493 + -exchange EXHF = 2070.28783557 + -V(xc)+E(xc) XCENC = 1529.25685529 + PAW double counting = 61247.09693769 -60639.20449778 + entropy T*S EENTRO = -0.02020810 + eigenvalues EBANDS = -4689.74306562 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.40326577 eV + + energy without entropy = -1018.38305767 energy(sigma->0) = -1018.39316172 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 24( 8) --------------------------------------- + + + POTLOK: cpu time 0.2791: real time 0.2966 + SETDIJ: cpu time 3.6912: real time 3.6930 + EDDAV: cpu time 27.5987: real time 27.6174 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.6491: real time 31.6871 + + eigenvalue-minimisations : 2920 + total energy-change (2. order) :-0.1184580E+01 (-0.6447899E+00) + number of electron 762.0000003 magnetization -0.0000000 + augmentation part -16.4042793 magnetization -0.0069250 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55011.20179590 + -Hartree energ DENC = -10813.92116207 + -exchange EXHF = 2067.60827039 + -V(xc)+E(xc) XCENC = 1528.71256801 + PAW double counting = 61237.32834533 -60629.33529387 + entropy T*S EENTRO = -0.00000936 + eigenvalues EBANDS = -4692.89172670 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.58784617 eV + + energy without entropy = -1019.58783681 energy(sigma->0) = -1019.58784149 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 24( 9) --------------------------------------- + + + POTLOK: cpu time 0.2803: real time 0.2954 + SETDIJ: cpu time 3.6945: real time 3.6965 + EDDAV: cpu time 27.1533: real time 27.1730 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0783: real time 0.0783 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.2089: real time 31.2456 + + eigenvalue-minimisations : 2864 + total energy-change (2. order) : 0.5523336E+00 (-0.4659014E+00) + number of electron 762.0000003 magnetization -0.0000000 + augmentation part -16.4077132 magnetization -0.0527276 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55011.20179590 + -Hartree energ DENC = -10812.38929155 + -exchange EXHF = 2069.44721524 + -V(xc)+E(xc) XCENC = 1528.77903935 + PAW double counting = 61229.71995336 -60621.30526843 + entropy T*S EENTRO = -0.00000530 + eigenvalues EBANDS = -4696.19831737 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.03551259 eV + + energy without entropy = -1019.03550729 energy(sigma->0) = -1019.03550994 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 24( 10) --------------------------------------- + + + POTLOK: cpu time 0.2796: real time 0.2966 + SETDIJ: cpu time 3.6962: real time 3.6981 + EDDAV: cpu time 27.5432: real time 27.5621 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0773: real time 0.0773 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.5986: real time 31.6363 + + eigenvalue-minimisations : 2960 + total energy-change (2. order) :-0.1903823E+00 (-0.8580772E-01) + number of electron 762.0000003 magnetization -0.0000000 + augmentation part -16.4020564 magnetization -0.0774549 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55011.20179590 + -Hartree energ DENC = -10811.29962546 + -exchange EXHF = 2069.40692596 + -V(xc)+E(xc) XCENC = 1528.78111796 + PAW double counting = 61221.21663540 -60612.55934724 + entropy T*S EENTRO = -0.00767153 + eigenvalues EBANDS = -4697.67509213 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.22589493 eV + + energy without entropy = -1019.21822340 energy(sigma->0) = -1019.22205917 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 24( 11) --------------------------------------- + + + POTLOK: cpu time 0.2958: real time 0.2959 + SETDIJ: cpu time 3.7267: real time 3.7285 + EDDAV: cpu time 27.4344: real time 27.4528 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.5364: real time 31.5566 + + eigenvalue-minimisations : 3136 + total energy-change (2. order) : 0.2409919E-03 (-0.8267539E-01) + number of electron 762.0000003 magnetization -0.0000000 + augmentation part -16.4483308 magnetization -0.1093348 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55011.20179590 + -Hartree energ DENC = -10809.55872361 + -exchange EXHF = 2069.02395994 + -V(xc)+E(xc) XCENC = 1528.70949214 + PAW double counting = 61214.56648802 -60605.85651989 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.02151263 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.22565394 eV + + energy without entropy = -1019.22565394 energy(sigma->0) = -1019.22565394 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 24( 12) --------------------------------------- + + + POTLOK: cpu time 0.2843: real time 0.2968 + SETDIJ: cpu time 3.6955: real time 3.6974 + EDDAV: cpu time 27.4032: real time 27.4234 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0779: real time 0.0779 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.4630: real time 31.4977 + + eigenvalue-minimisations : 3048 + total energy-change (2. order) :-0.2872624E-01 (-0.2611603E-01) + number of electron 762.0000003 magnetization -0.0000000 + augmentation part -16.4412603 magnetization -0.1181814 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55011.20179590 + -Hartree energ DENC = -10808.56859201 + -exchange EXHF = 2069.37973529 + -V(xc)+E(xc) XCENC = 1528.70382214 + PAW double counting = 61213.01593260 -60604.13730713 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.55913317 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.25438018 eV + + energy without entropy = -1019.25438018 energy(sigma->0) = -1019.25438018 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 24( 13) --------------------------------------- + + + POTLOK: cpu time 0.2963: real time 0.2964 + SETDIJ: cpu time 3.6955: real time 3.6973 + EDDAV: cpu time 27.2964: real time 27.3161 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0782: real time 0.0782 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.3685: real time 31.3901 + + eigenvalue-minimisations : 2960 + total energy-change (2. order) : 0.8653966E-02 (-0.3092712E-01) + number of electron 762.0000003 magnetization -0.0000000 + augmentation part -16.4323093 magnetization -0.1306204 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55011.20179590 + -Hartree energ DENC = -10808.46807487 + -exchange EXHF = 2069.55143362 + -V(xc)+E(xc) XCENC = 1528.72490902 + PAW double counting = 61212.73954345 -60603.79702399 + entropy T*S EENTRO = -0.00000001 + eigenvalues EBANDS = -4700.90767554 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.24572622 eV + + energy without entropy = -1019.24572621 energy(sigma->0) = -1019.24572621 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 24( 14) --------------------------------------- + + + POTLOK: cpu time 0.2797: real time 0.2949 + SETDIJ: cpu time 3.6942: real time 3.6962 + EDDAV: cpu time 27.7962: real time 27.8171 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.8498: real time 31.8879 + + eigenvalue-minimisations : 3320 + total energy-change (2. order) :-0.1659973E-01 (-0.6917279E-02) + number of electron 762.0000003 magnetization -0.0000000 + augmentation part -16.4512063 magnetization -0.1444417 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55011.20179590 + -Hartree energ DENC = -10808.20808193 + -exchange EXHF = 2069.41061434 + -V(xc)+E(xc) XCENC = 1528.69790471 + PAW double counting = 61212.39548014 -60603.42405868 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.04534662 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.26232594 eV + + energy without entropy = -1019.26232594 energy(sigma->0) = -1019.26232594 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 24( 15) --------------------------------------- + + + POTLOK: cpu time 0.2842: real time 0.2970 + SETDIJ: cpu time 3.7220: real time 3.7238 + EDDAV: cpu time 27.3215: real time 27.3397 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.4072: real time 31.4400 + + eigenvalue-minimisations : 3040 + total energy-change (2. order) : 0.6184158E-02 (-0.1996435E-01) + number of electron 762.0000003 magnetization -0.0000000 + augmentation part -16.4631500 magnetization -0.1487448 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55011.20179590 + -Hartree energ DENC = -10808.13484755 + -exchange EXHF = 2069.44993667 + -V(xc)+E(xc) XCENC = 1528.69275074 + PAW double counting = 61212.67537334 -60603.64250745 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.20800964 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.25614179 eV + + energy without entropy = -1019.25614179 energy(sigma->0) = -1019.25614179 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 24( 16) --------------------------------------- + + + POTLOK: cpu time 0.2797: real time 0.2958 + SETDIJ: cpu time 3.7022: real time 3.7036 + EDDAV: cpu time 27.5211: real time 27.5406 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0773: real time 0.0773 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 31.5824: real time 31.6195 + + eigenvalue-minimisations : 3136 + total energy-change (2. order) :-0.7816402E-02 (-0.3999337E-02) + number of electron 762.0000003 magnetization -0.0000000 + augmentation part -16.4600647 magnetization -0.1495261 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55011.20179590 + -Hartree energ DENC = -10808.17799401 + -exchange EXHF = 2069.52208590 + -V(xc)+E(xc) XCENC = 1528.70155792 + PAW double counting = 61212.79903921 -60603.70426043 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.31554888 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.26395819 eV + + energy without entropy = -1019.26395819 energy(sigma->0) = -1019.26395819 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 24( 17) --------------------------------------- + + + POTLOK: cpu time 0.2796: real time 0.2959 + SETDIJ: cpu time 3.6901: real time 3.6921 + EDDAV: cpu time 27.3500: real time 27.3702 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.3991: real time 31.4376 + + eigenvalue-minimisations : 3024 + total energy-change (2. order) : 0.3045195E-02 (-0.8685940E-02) + number of electron 762.0000003 magnetization -0.0000000 + augmentation part -16.4579505 magnetization -0.1518194 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55011.20179590 + -Hartree energ DENC = -10808.17514839 + -exchange EXHF = 2069.51870123 + -V(xc)+E(xc) XCENC = 1528.70178031 + PAW double counting = 61213.24956704 -60604.13370382 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.33327146 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.26091299 eV + + energy without entropy = -1019.26091299 energy(sigma->0) = -1019.26091299 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 24( 18) --------------------------------------- + + + POTLOK: cpu time 0.2950: real time 0.2957 + SETDIJ: cpu time 3.6969: real time 3.6982 + EDDAV: cpu time 27.5652: real time 27.5857 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.6367: real time 31.6592 + + eigenvalue-minimisations : 3208 + total energy-change (2. order) :-0.3884611E-02 (-0.1345076E-02) + number of electron 762.0000003 magnetization -0.0000000 + augmentation part -16.4604492 magnetization -0.1554423 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55011.20179590 + -Hartree energ DENC = -10808.13490746 + -exchange EXHF = 2069.49236777 + -V(xc)+E(xc) XCENC = 1528.69189491 + PAW double counting = 61213.86160566 -60604.73557615 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.35134443 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.26479761 eV + + energy without entropy = -1019.26479761 energy(sigma->0) = -1019.26479761 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 24( 19) --------------------------------------- + + + POTLOK: cpu time 0.2816: real time 0.2960 + SETDIJ: cpu time 3.7021: real time 3.7037 + EDDAV: cpu time 27.2731: real time 27.2907 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0781: real time 0.0781 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.3372: real time 31.3707 + + eigenvalue-minimisations : 2992 + total energy-change (2. order) : 0.1822309E-02 (-0.4868888E-02) + number of electron 762.0000003 magnetization -0.0000000 + augmentation part -16.4641043 magnetization -0.1570456 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55011.20179590 + -Hartree energ DENC = -10808.13880021 + -exchange EXHF = 2069.49434561 + -V(xc)+E(xc) XCENC = 1528.68932481 + PAW double counting = 61214.23560011 -60605.09518808 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.35941963 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.26297530 eV + + energy without entropy = -1019.26297530 energy(sigma->0) = -1019.26297530 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 24( 20) --------------------------------------- + + + POTLOK: cpu time 0.2814: real time 0.2958 + SETDIJ: cpu time 3.7258: real time 3.7271 + EDDAV: cpu time 27.3131: real time 27.3325 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0782: real time 0.0782 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.4007: real time 31.4359 + + eigenvalue-minimisations : 2984 + total energy-change (2. order) :-0.1885096E-02 (-0.8616724E-03) + number of electron 762.0000003 magnetization -0.0000000 + augmentation part -16.4618877 magnetization -0.1571862 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55011.20179590 + -Hartree energ DENC = -10808.16586329 + -exchange EXHF = 2069.51477508 + -V(xc)+E(xc) XCENC = 1528.69223233 + PAW double counting = 61214.40277739 -60605.24635397 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.37359005 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.26486039 eV + + energy without entropy = -1019.26486039 energy(sigma->0) = -1019.26486039 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 24( 21) --------------------------------------- + + + POTLOK: cpu time 0.2802: real time 0.2939 + SETDIJ: cpu time 3.6908: real time 3.6927 + EDDAV: cpu time 27.3945: real time 27.4148 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.4452: real time 31.4810 + + eigenvalue-minimisations : 3032 + total energy-change (2. order) : 0.8418175E-03 (-0.2090880E-02) + number of electron 762.0000003 magnetization -0.0000000 + augmentation part -16.4610094 magnetization -0.1580441 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55011.20179590 + -Hartree energ DENC = -10808.18383169 + -exchange EXHF = 2069.51893646 + -V(xc)+E(xc) XCENC = 1528.69373097 + PAW double counting = 61214.67466299 -60605.51576964 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.36290976 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.26401858 eV + + energy without entropy = -1019.26401858 energy(sigma->0) = -1019.26401858 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 24( 22) --------------------------------------- + + + POTLOK: cpu time 0.2776: real time 0.2951 + SETDIJ: cpu time 3.7017: real time 3.7030 + EDDAV: cpu time 27.4818: real time 27.5000 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0773: real time 0.0773 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.5405: real time 31.5775 + + eigenvalue-minimisations : 3112 + total energy-change (2. order) :-0.8959734E-03 (-0.3086142E-03) + number of electron 762.0000003 magnetization -0.0000000 + augmentation part -16.4615801 magnetization -0.1598182 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55011.20179590 + -Hartree energ DENC = -10808.17394425 + -exchange EXHF = 2069.50748294 + -V(xc)+E(xc) XCENC = 1528.69045417 + PAW double counting = 61214.94937172 -60605.79034140 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.35909983 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.26491455 eV + + energy without entropy = -1019.26491455 energy(sigma->0) = -1019.26491455 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 24( 23) --------------------------------------- + + + POTLOK: cpu time 0.2831: real time 0.2964 + SETDIJ: cpu time 3.6904: real time 3.6923 + EDDAV: cpu time 27.2844: real time 27.3031 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.3372: real time 31.3711 + + eigenvalue-minimisations : 2960 + total energy-change (2. order) : 0.4159641E-03 (-0.1042660E-02) + number of electron 762.0000003 magnetization -0.0000000 + augmentation part -16.4629346 magnetization -0.1607734 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55011.20179590 + -Hartree energ DENC = -10808.16435035 + -exchange EXHF = 2069.50432556 + -V(xc)+E(xc) XCENC = 1528.68904923 + PAW double counting = 61215.09111564 -60605.92944655 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.36635422 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.26449859 eV + + energy without entropy = -1019.26449858 energy(sigma->0) = -1019.26449859 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 24( 24) --------------------------------------- + + + POTLOK: cpu time 0.2800: real time 0.2962 + SETDIJ: cpu time 3.6941: real time 3.6954 + EDDAV: cpu time 27.2817: real time 27.3019 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0768: real time 0.0768 + MIXING: cpu time 0.0009: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.3348: real time 31.3725 + + eigenvalue-minimisations : 2936 + total energy-change (2. order) :-0.4249550E-03 (-0.2029888E-03) + number of electron 762.0000003 magnetization -0.0000000 + augmentation part -16.4619375 magnetization -0.1606495 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55011.20179590 + -Hartree energ DENC = -10808.17032388 + -exchange EXHF = 2069.51319715 + -V(xc)+E(xc) XCENC = 1528.69041946 + PAW double counting = 61215.14239359 -60605.97627532 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.37549664 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.26492354 eV + + energy without entropy = -1019.26492354 energy(sigma->0) = -1019.26492354 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 24( 25) --------------------------------------- + + + POTLOK: cpu time 0.2959: real time 0.2961 + SETDIJ: cpu time 3.7140: real time 3.7159 + EDDAV: cpu time 27.3382: real time 27.3561 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0766: real time 0.0767 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.4269: real time 31.4469 + + eigenvalue-minimisations : 3016 + total energy-change (2. order) : 0.1648698E-03 (-0.4322625E-03) + number of electron 762.0000003 magnetization -0.0000000 + augmentation part -16.4612231 magnetization -0.1610541 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55011.20179590 + -Hartree energ DENC = -10808.17483997 + -exchange EXHF = 2069.51533212 + -V(xc)+E(xc) XCENC = 1528.69121144 + PAW double counting = 61215.24659066 -60606.08079616 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.37341887 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.26475867 eV + + energy without entropy = -1019.26475867 energy(sigma->0) = -1019.26475867 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 24( 26) --------------------------------------- + + + POTLOK: cpu time 0.2784: real time 0.2957 + SETDIJ: cpu time 3.6954: real time 3.6974 + EDDAV: cpu time 27.4083: real time 27.4278 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.4618: real time 31.5006 + + eigenvalue-minimisations : 3080 + total energy-change (2. order) :-0.2104855E-03 (-0.7832333E-04) + number of electron 762.0000003 magnetization -0.0000000 + augmentation part -16.4616174 magnetization -0.1619256 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55011.20179590 + -Hartree energ DENC = -10808.16699489 + -exchange EXHF = 2069.51005499 + -V(xc)+E(xc) XCENC = 1528.68997600 + PAW double counting = 61215.36263037 -60606.19835749 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.37344024 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.26496916 eV + + energy without entropy = -1019.26496916 energy(sigma->0) = -1019.26496916 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 24( 27) --------------------------------------- + + + POTLOK: cpu time 0.2780: real time 0.2951 + SETDIJ: cpu time 3.6967: real time 3.6986 + EDDAV: cpu time 27.2979: real time 27.3166 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 31.3527: real time 31.3903 + + eigenvalue-minimisations : 2944 + total energy-change (2. order) : 0.5914619E-04 (-0.2183275E-03) + number of electron 762.0000003 magnetization -0.0000000 + augmentation part -16.4621890 magnetization -0.1624131 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55011.20179590 + -Hartree energ DENC = -10808.15970099 + -exchange EXHF = 2069.50865750 + -V(xc)+E(xc) XCENC = 1528.68929491 + PAW double counting = 61215.40572609 -60606.24093286 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.37911677 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.26491001 eV + + energy without entropy = -1019.26491001 energy(sigma->0) = -1019.26491001 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 24( 28) --------------------------------------- + + + POTLOK: cpu time 0.2825: real time 0.2961 + SETDIJ: cpu time 3.7148: real time 3.7166 + EDDAV: cpu time 27.2286: real time 27.2489 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0782: real time 0.0782 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.3064: real time 31.3420 + + eigenvalue-minimisations : 2904 + total energy-change (2. order) :-0.1106844E-03 (-0.6021370E-04) + number of electron 762.0000003 magnetization -0.0000000 + augmentation part -16.4619023 magnetization -0.1623653 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55011.20179590 + -Hartree energ DENC = -10808.15964768 + -exchange EXHF = 2069.51239053 + -V(xc)+E(xc) XCENC = 1528.68990738 + PAW double counting = 61215.41537383 -60606.24901144 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.38519541 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.26502069 eV + + energy without entropy = -1019.26502069 energy(sigma->0) = -1019.26502069 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 24( 29) --------------------------------------- + + + POTLOK: cpu time 0.2941: real time 0.2947 + SETDIJ: cpu time 3.6974: real time 3.6987 + EDDAV: cpu time 27.1286: real time 27.1468 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0846: real time 0.0855 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 31.2071: real time 31.2280 + + eigenvalue-minimisations : 2872 + total energy-change (2. order) : 0.5878550E-05 (-0.9306493E-04) + number of electron 762.0000003 magnetization -0.0000000 + augmentation part -16.4615366 magnetization -0.1625429 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55011.20179590 + -Hartree energ DENC = -10808.16007952 + -exchange EXHF = 2069.51350191 + -V(xc)+E(xc) XCENC = 1528.69025272 + PAW double counting = 61215.44635524 -60606.28005718 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.38615008 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.26501482 eV + + energy without entropy = -1019.26501482 energy(sigma->0) = -1019.26501482 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 24( 30) --------------------------------------- + + + POTLOK: cpu time 0.2961: real time 0.2962 + SETDIJ: cpu time 3.7598: real time 3.7617 + EDDAV: cpu time 27.3560: real time 27.3724 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0781: real time 0.0781 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.4922: real time 31.5106 + + eigenvalue-minimisations : 3016 + total energy-change (2. order) :-0.6590753E-04 (-0.2928812E-04) + number of electron 762.0000003 magnetization -0.0000000 + augmentation part -16.4617974 magnetization -0.1629063 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55011.20179590 + -Hartree energ DENC = -10808.15551969 + -exchange EXHF = 2069.51121818 + -V(xc)+E(xc) XCENC = 1528.68972861 + PAW double counting = 61215.49025736 -60606.32471300 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.38721429 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.26508072 eV + + energy without entropy = -1019.26508072 energy(sigma->0) = -1019.26508072 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 24( 31) --------------------------------------- + + + POTLOK: cpu time 0.2786: real time 0.2951 + SETDIJ: cpu time 3.7068: real time 3.7086 + EDDAV: cpu time 27.1401: real time 27.1595 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.2047: real time 31.2424 + + eigenvalue-minimisations : 2872 + total energy-change (2. order) :-0.1391034E-04 (-0.5324555E-04) + number of electron 762.0000003 magnetization -0.0000000 + augmentation part -16.4620342 magnetization -0.1631190 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55011.20179590 + -Hartree energ DENC = -10808.15166145 + -exchange EXHF = 2069.51066478 + -V(xc)+E(xc) XCENC = 1528.68938376 + PAW double counting = 61215.49832965 -60606.33246445 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.39050902 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.26509463 eV + + energy without entropy = -1019.26509463 energy(sigma->0) = -1019.26509463 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 24( 32) --------------------------------------- + + + POTLOK: cpu time 0.2955: real time 0.2961 + SETDIJ: cpu time 3.6906: real time 3.6920 + EDDAV: cpu time 27.0618: real time 27.0805 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0782: real time 0.0787 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.1283: real time 31.1495 + + eigenvalue-minimisations : 2832 + total energy-change (2. order) :-0.4445139E-04 (-0.2579147E-04) + number of electron 762.0000003 magnetization -0.0000000 + augmentation part -16.4619534 magnetization -0.1631255 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55011.20179590 + -Hartree energ DENC = -10808.15077279 + -exchange EXHF = 2069.51218772 + -V(xc)+E(xc) XCENC = 1528.68962191 + PAW double counting = 61215.49694710 -60606.33033797 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.39394716 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.26513908 eV + + energy without entropy = -1019.26513908 energy(sigma->0) = -1019.26513908 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 24( 33) --------------------------------------- + + + POTLOK: cpu time 0.2820: real time 0.2957 + SETDIJ: cpu time 3.6901: real time 3.6915 + EDDAV: cpu time 27.0314: real time 27.0506 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.0827: real time 31.1171 + + eigenvalue-minimisations : 2800 + total energy-change (2. order) :-0.2249259E-04 (-0.2801857E-04) + number of electron 762.0000003 magnetization -0.0000000 + augmentation part -16.4617876 magnetization -0.1631959 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55011.20179590 + -Hartree energ DENC = -10808.15044689 + -exchange EXHF = 2069.51275427 + -V(xc)+E(xc) XCENC = 1528.68976553 + PAW double counting = 61215.50527449 -60606.33856830 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.39510279 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.26516158 eV + + energy without entropy = -1019.26516158 energy(sigma->0) = -1019.26516158 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 24( 34) --------------------------------------- + + + POTLOK: cpu time 0.2834: real time 0.2954 + SETDIJ: cpu time 3.6928: real time 3.6945 + EDDAV: cpu time 26.9412: real time 26.9591 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0793: real time 0.0793 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.9990: real time 31.0306 + + eigenvalue-minimisations : 2728 + total energy-change (2. order) :-0.3444968E-04 (-0.1719281E-04) + number of electron 762.0000003 magnetization -0.0000000 + augmentation part -16.4618317 magnetization -0.1633733 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55011.20179590 + -Hartree energ DENC = -10808.14835220 + -exchange EXHF = 2069.51184231 + -V(xc)+E(xc) XCENC = 1528.68954756 + PAW double counting = 61215.52100036 -60606.35457823 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.39581793 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.26519603 eV + + energy without entropy = -1019.26519603 energy(sigma->0) = -1019.26519603 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 24( 35) --------------------------------------- + + + POTLOK: cpu time 0.2956: real time 0.2957 + SETDIJ: cpu time 3.6957: real time 3.6974 + EDDAV: cpu time 26.7014: real time 26.7198 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0783: real time 0.0783 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.7730: real time 30.7932 + + eigenvalue-minimisations : 2560 + total energy-change (2. order) :-0.2450578E-04 (-0.2049574E-04) + number of electron 762.0000003 magnetization -0.0000000 + augmentation part -16.4619424 magnetization -0.1634892 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55011.20179590 + -Hartree energ DENC = -10808.14630061 + -exchange EXHF = 2069.51149012 + -V(xc)+E(xc) XCENC = 1528.68938903 + PAW double counting = 61215.52444932 -60606.35798368 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.39742681 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.26522053 eV + + energy without entropy = -1019.26522053 energy(sigma->0) = -1019.26522053 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 24( 36) --------------------------------------- + + + POTLOK: cpu time 0.2801: real time 0.2955 + SETDIJ: cpu time 3.6937: real time 3.6952 + EDDAV: cpu time 27.0659: real time 27.0852 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.1197: real time 31.1558 + + eigenvalue-minimisations : 2784 + total energy-change (2. order) :-0.2919058E-04 (-0.1618979E-04) + number of electron 762.0000003 magnetization -0.0000000 + augmentation part -16.4619348 magnetization -0.1635061 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55011.20179590 + -Hartree energ DENC = -10808.14551174 + -exchange EXHF = 2069.51208759 + -V(xc)+E(xc) XCENC = 1528.68947467 + PAW double counting = 61215.52245786 -60606.35569874 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.39922146 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.26524972 eV + + energy without entropy = -1019.26524972 energy(sigma->0) = -1019.26524972 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 24( 37) --------------------------------------- + + + POTLOK: cpu time 0.2968: real time 0.2969 + SETDIJ: cpu time 3.6973: real time 3.6992 + EDDAV: cpu time 26.5202: real time 26.5361 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0781: real time 0.0781 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.5946: real time 30.6125 + + eigenvalue-minimisations : 2368 + total energy-change (2. order) :-0.2469103E-04 (-0.1530512E-04) + number of electron 762.0000003 magnetization -0.0000000 + augmentation part -16.4618680 magnetization -0.1635486 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55011.20179590 + -Hartree energ DENC = -10808.14513792 + -exchange EXHF = 2069.51239304 + -V(xc)+E(xc) XCENC = 1528.68953613 + PAW double counting = 61215.52350510 -60606.35665994 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.40007293 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.26527441 eV + + energy without entropy = -1019.26527441 energy(sigma->0) = -1019.26527441 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 24( 38) --------------------------------------- + + + POTLOK: cpu time 0.2781: real time 0.2953 + SETDIJ: cpu time 3.6989: real time 3.7001 + EDDAV: cpu time 26.4127: real time 26.4308 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.4695: real time 30.5060 + + eigenvalue-minimisations : 2272 + total energy-change (2. order) :-0.2628742E-04 (-0.1340765E-04) + number of electron 762.0000003 magnetization -0.0000000 + augmentation part -16.4618810 magnetization -0.1636405 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55011.20179590 + -Hartree energ DENC = -10808.14433829 + -exchange EXHF = 2069.51206141 + -V(xc)+E(xc) XCENC = 1528.68945099 + PAW double counting = 61215.52762489 -60606.36087654 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.40038526 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.26530070 eV + + energy without entropy = -1019.26530070 energy(sigma->0) = -1019.26530070 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 24( 39) --------------------------------------- + + + POTLOK: cpu time 0.2823: real time 0.2962 + SETDIJ: cpu time 3.6937: real time 3.6955 + EDDAV: cpu time 26.3555: real time 26.3726 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0782: real time 0.0782 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 30.4121: real time 30.4449 + + eigenvalue-minimisations : 2176 + total energy-change (2. order) :-0.2392574E-04 (-0.1346138E-04) + number of electron 762.0000003 magnetization -0.0000000 + augmentation part -16.4619385 magnetization -0.1637144 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald 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4.05590 9.44668 6.71582 -0.555249 -0.456470 -0.299044 + 1.29567 4.08670 9.40798 0.171170 0.147437 0.247915 + 4.04729 6.73970 9.54998 -0.182010 0.015281 0.109828 + 6.77556 9.46649 9.32417 -0.091639 -0.191393 0.197882 + 1.43086 9.45775 9.38880 -0.220360 -0.210948 0.098965 + ----------------------------------------------------------------------------------- + total drift: -0.051068 0.042891 -0.019025 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -1019.26534881 eV + + energy without entropy= -1019.26534881 energy(sigma->0) = -1019.26534881 + + d Force = 0.8093896E+00[ 0.260E+00, 0.136E+01] d Energy = 0.2198536E+00 0.590E+00 + d Force = 0.4561947E+02[ 0.347E+02, 0.565E+02] d Ewald = 0.4562575E+02-0.628E-02 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9741: real time 3.9766 + + +-------------------------------------------------------------------------------------------------------- + + + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0267: real time 0.0798 + FEWALD: cpu time 0.0042: real time 0.0042 + + real space projection operators: + total allocation : 64593.81 KBytes + max/ min on nodes : 4797.25 3688.06 + + ORTHCH: cpu time 0.2171: real time 0.2178 + LOOP+: cpu time 1317.2956: real time 1318.6787 + + +--------------------------------------- Ionic step 25 ------------------------------------------- + + + + +--------------------------------------- Iteration 25( 1) --------------------------------------- + + + POTLOK: cpu time 0.2970: real time 0.2970 + SETDIJ: cpu time 3.6986: real time 3.7006 + EDDAV: cpu time 25.8669: real time 25.8841 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0784: real time 0.0784 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.9431: real time 29.9624 + + eigenvalue-minimisations : 1952 + total energy-change (2. order) : 0.2746705E+00 (-0.1513246E+01) + number of electron 762.0000010 magnetization 0.0000000 + augmentation part -16.4709472 magnetization -0.1655966 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55018.80751872 + -Hartree energ DENC = -10800.79767776 + -exchange EXHF = 2069.47084664 + -V(xc)+E(xc) XCENC = 1528.66445779 + PAW double counting = 61215.52354020 -60606.35652926 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.80073097 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.99065409 eV + + energy without entropy = -1018.99065409 energy(sigma->0) = -1018.99065409 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 2) --------------------------------------- + + + POTLOK: cpu time 0.2818: real time 0.2965 + SETDIJ: cpu time 3.6971: real time 3.6984 + EDDAV: cpu time 27.3992: real time 27.4224 + DOS: cpu time 0.0086: real time 0.0088 + CHARGE: cpu time 0.0842: real time 0.0851 + MIXING: cpu time 0.0016: real time 0.0016 + -------------------------------------------- + LOOP: cpu time 31.4739: real time 31.5146 + + eigenvalue-minimisations : 3056 + total energy-change (2. order) :-0.2780116E+00 (-0.1520743E+00) + number of electron 762.0000014 magnetization -0.0000000 + augmentation part -16.4675254 magnetization -0.1686781 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55018.80751872 + -Hartree energ DENC = -10800.57193391 + -exchange EXHF = 2069.46970316 + -V(xc)+E(xc) XCENC = 1528.65095531 + PAW double counting = 61217.18409509 -60607.99472857 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.31219608 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.26866572 eV + + energy without entropy = -1019.26866572 energy(sigma->0) = -1019.26866572 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 3) --------------------------------------- + + + POTLOK: cpu time 0.2916: real time 0.3059 + SETDIJ: cpu time 3.7324: real time 3.7345 + EDDAV: cpu time 27.7454: real time 27.7658 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.8482: real time 31.8847 + + eigenvalue-minimisations : 3320 + total energy-change (2. order) :-0.2828249E-01 (-0.1636068E-01) + number of electron 762.0000016 magnetization -0.0000000 + augmentation part -16.4634732 magnetization -0.1729440 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55018.80751872 + -Hartree energ DENC = -10800.58066841 + -exchange EXHF = 2069.51812317 + -V(xc)+E(xc) XCENC = 1528.66171252 + PAW double counting = 61215.09225834 -60605.89412331 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.39968980 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.29694822 eV + + energy without entropy = -1019.29694822 energy(sigma->0) = -1019.29694822 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 4) --------------------------------------- + + + POTLOK: cpu time 0.2801: real time 0.2954 + SETDIJ: cpu time 3.6965: real time 3.6983 + EDDAV: cpu time 28.1371: real time 28.1565 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.1935: real time 32.2299 + + eigenvalue-minimisations : 3576 + total energy-change (2. order) : 0.1126919E-02 (-0.3714943E-02) + number of electron 762.0000018 magnetization -0.0000000 + augmentation part -16.4648045 magnetization -0.1750135 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55018.80751872 + -Hartree energ DENC = -10800.46080755 + -exchange EXHF = 2069.47588340 + -V(xc)+E(xc) XCENC = 1528.65870623 + PAW double counting = 61212.82582392 -60603.63360939 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.46725719 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.29582130 eV + + energy without entropy = -1019.29582130 energy(sigma->0) = -1019.29582130 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 5) --------------------------------------- + + + POTLOK: cpu time 0.2801: real time 0.2965 + SETDIJ: cpu time 3.6995: real time 3.7015 + EDDAV: cpu time 27.6357: real time 27.6558 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.6955: real time 31.7340 + + eigenvalue-minimisations : 3240 + total energy-change (2. order) :-0.6993288E-03 (-0.1762959E-02) + number of electron 762.0000019 magnetization -0.0000000 + augmentation part -16.4661767 magnetization -0.1749350 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55018.80751872 + -Hartree energ DENC = -10800.37661711 + -exchange EXHF = 2069.48549230 + -V(xc)+E(xc) XCENC = 1528.65823931 + PAW double counting = 61211.25083239 -60602.06062430 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.55928249 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.29652063 eV + + energy without entropy = -1019.29652063 energy(sigma->0) = -1019.29652063 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 6) --------------------------------------- + + + POTLOK: cpu time 0.2947: real time 0.2948 + SETDIJ: cpu time 3.7017: real time 3.7035 + EDDAV: cpu time 28.0617: real time 28.0794 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0773: real time 0.0773 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.1376: real time 32.1571 + + eigenvalue-minimisations : 3608 + total energy-change (2. order) :-0.3949718E-03 (-0.6520457E-03) + number of electron 762.0000019 magnetization -0.0000000 + augmentation part -16.4657719 magnetization -0.1744936 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55018.80751872 + -Hartree energ DENC = -10800.33630691 + -exchange EXHF = 2069.49293240 + -V(xc)+E(xc) XCENC = 1528.65849444 + PAW double counting = 61210.24197740 -60601.04954830 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.60990391 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.29691560 eV + + energy without entropy = -1019.29691560 energy(sigma->0) = -1019.29691560 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 7) --------------------------------------- + + + POTLOK: cpu time 0.2804: real time 0.2964 + SETDIJ: cpu time 3.7049: real time 3.7066 + EDDAV: cpu time 27.8557: real time 27.8736 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0783: real time 0.0783 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.9213: real time 31.9569 + + eigenvalue-minimisations : 3368 + total energy-change (2. order) :-0.2492724E-03 (-0.2986581E-03) + number of electron 762.0000020 magnetization -0.0000000 + augmentation part -16.4651942 magnetization -0.1742668 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55018.80751872 + -Hartree energ DENC = -10800.30243238 + -exchange EXHF = 2069.48542310 + -V(xc)+E(xc) XCENC = 1528.65677279 + PAW double counting = 61209.62785061 -60600.43527814 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.63494013 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.29716487 eV + + energy without entropy = -1019.29716487 energy(sigma->0) = -1019.29716487 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 8) --------------------------------------- + + + POTLOK: cpu time 0.2781: real time 0.2953 + SETDIJ: cpu time 3.7011: real time 3.7028 + EDDAV: cpu time 28.0856: real time 28.1048 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.1444: real time 32.1825 + + eigenvalue-minimisations : 3512 + total energy-change (2. order) :-0.1234636E-03 (-0.1421986E-03) + number of electron 762.0000020 magnetization -0.0000000 + augmentation part -16.4650524 magnetization -0.1741181 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55018.80751872 + -Hartree energ DENC = -10800.30988928 + -exchange EXHF = 2069.48875065 + -V(xc)+E(xc) XCENC = 1528.65710105 + PAW double counting = 61209.23443215 -60600.04258214 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.63054004 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.29728833 eV + + energy without entropy = -1019.29728833 energy(sigma->0) = -1019.29728833 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 9) --------------------------------------- + + + POTLOK: cpu time 0.2783: real time 0.2956 + SETDIJ: cpu time 3.7060: real time 3.7077 + EDDAV: cpu time 28.0485: real time 28.0698 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0781: real time 0.0781 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.1130: real time 32.1531 + + eigenvalue-minimisations : 3520 + total energy-change (2. order) :-0.7627611E-04 (-0.7615748E-04) + number of electron 762.0000020 magnetization -0.0000000 + augmentation part -16.4654087 magnetization -0.1742513 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55018.80751872 + -Hartree energ DENC = -10800.31495993 + -exchange EXHF = 2069.48765870 + -V(xc)+E(xc) XCENC = 1528.65711961 + PAW double counting = 61208.99640196 -60599.80537031 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.62365393 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.29736461 eV + + energy without entropy = -1019.29736461 energy(sigma->0) = -1019.29736461 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 10) --------------------------------------- + + + POTLOK: cpu time 0.2779: real time 0.2949 + SETDIJ: cpu time 3.7015: real time 3.7030 + EDDAV: cpu time 28.0721: real time 28.0920 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0791: real time 0.0791 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.1327: real time 32.1711 + + eigenvalue-minimisations : 3552 + total energy-change (2. order) :-0.5285975E-04 (-0.4238254E-04) + number of electron 762.0000020 magnetization -0.0000000 + augmentation part -16.4653710 magnetization -0.1742708 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55018.80751872 + -Hartree energ DENC = -10800.31808067 + -exchange EXHF = 2069.48887479 + -V(xc)+E(xc) XCENC = 1528.65734547 + PAW double counting = 61208.82265893 -60599.63162618 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.62202909 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.29741747 eV + + energy without entropy = -1019.29741747 energy(sigma->0) = -1019.29741747 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 11) --------------------------------------- + + + POTLOK: cpu time 0.2961: real time 0.2973 + SETDIJ: cpu time 3.7002: real time 3.7015 + EDDAV: cpu time 27.8728: real time 27.8914 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 31.9490: real time 31.9701 + + eigenvalue-minimisations : 3392 + total energy-change (2. order) :-0.3886742E-04 (-0.2925473E-04) + number of electron 762.0000020 magnetization -0.0000000 + augmentation part -16.4654807 magnetization -0.1744051 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55018.80751872 + -Hartree energ DENC = -10800.31538350 + -exchange EXHF = 2069.48768662 + -V(xc)+E(xc) XCENC = 1528.65715305 + PAW double counting = 61208.72179760 -60599.53081928 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.62333012 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.29745634 eV + + energy without entropy = -1019.29745634 energy(sigma->0) = -1019.29745634 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 12) --------------------------------------- + + + POTLOK: cpu time 0.2817: real time 0.2957 + SETDIJ: cpu time 3.7451: real time 3.7465 + EDDAV: cpu time 27.7536: real time 27.7738 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0782: real time 0.0782 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.8608: real time 31.8963 + + eigenvalue-minimisations : 3376 + total energy-change (2. order) :-0.3250075E-04 (-0.2257533E-04) + number of electron 762.0000020 magnetization -0.0000000 + augmentation part -16.4654710 magnetization -0.1745026 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55018.80751872 + -Hartree energ DENC = -10800.31522852 + -exchange EXHF = 2069.48841936 + -V(xc)+E(xc) XCENC = 1528.65718037 + PAW double counting = 61208.65560557 -60599.46454542 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.62435948 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.29748884 eV + + energy without entropy = -1019.29748884 energy(sigma->0) = -1019.29748884 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 13) --------------------------------------- + + + POTLOK: cpu time 0.2943: real time 0.2950 + SETDIJ: cpu time 3.6989: real time 3.7002 + EDDAV: cpu time 27.7064: real time 27.7252 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0770: real time 0.0770 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.7789: real time 31.7995 + + eigenvalue-minimisations : 3256 + total energy-change (2. order) :-0.2948466E-04 (-0.1754473E-04) + number of electron 762.0000020 magnetization -0.0000000 + augmentation part -16.4655065 magnetization -0.1746230 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55018.80751872 + -Hartree energ DENC = -10800.31394106 + -exchange EXHF = 2069.48810727 + -V(xc)+E(xc) XCENC = 1528.65709735 + PAW double counting = 61208.60776892 -60599.41664889 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.62534119 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.29751832 eV + + energy without entropy = -1019.29751832 energy(sigma->0) = -1019.29751832 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 14) --------------------------------------- + + + POTLOK: cpu time 0.2808: real time 0.2960 + SETDIJ: cpu time 3.7034: real time 3.7053 + EDDAV: cpu time 26.7403: real time 26.7596 + DOS: cpu time 0.0016: real time 0.0018 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.8050: real time 30.8415 + + eigenvalue-minimisations : 2576 + total energy-change (2. order) :-0.2661340E-04 (-0.1455271E-04) + number of electron 762.0000020 magnetization -0.0000000 + augmentation part -16.4655239 magnetization -0.1747030 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55018.80751872 + -Hartree energ DENC = -10800.31277955 + -exchange EXHF = 2069.48827052 + -V(xc)+E(xc) XCENC = 1528.65705839 + PAW double counting = 61208.58051258 -60599.38936626 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.62667990 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.29754494 eV + + energy without entropy = -1019.29754494 energy(sigma->0) = -1019.29754494 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 15) --------------------------------------- + + + POTLOK: cpu time 0.2782: real time 0.2949 + SETDIJ: cpu time 3.7010: real time 3.7028 + EDDAV: cpu time 26.2594: real time 26.2786 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0936: real time 0.0936 + MIXING: cpu time 0.0013: real time 0.0013 + -------------------------------------------- + LOOP: cpu time 30.3349: real time 30.3725 + + eigenvalue-minimisations : 2200 + total energy-change (2. order) :-0.2443672E-04 (-0.1332345E-04) + number of electron 762.0000020 magnetization -0.0000000 + augmentation part -16.4655467 magnetization -0.1748086 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55018.80751872 + -Hartree energ DENC = -10800.31138534 + -exchange EXHF = 2069.48818991 + -V(xc)+E(xc) XCENC = 1528.65698995 + PAW double counting = 61208.55867069 -60599.36743232 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.62804153 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.29756937 eV + + energy without entropy = -1019.29756937 energy(sigma->0) = -1019.29756937 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 16) --------------------------------------- + + + POTLOK: cpu time 0.2820: real time 0.2956 + SETDIJ: cpu time 3.7031: real time 3.7044 + EDDAV: cpu time 26.3595: real time 26.3779 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0802: real time 0.0802 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.4267: real time 30.4601 + + eigenvalue-minimisations : 2224 + total energy-change (2. order) :-0.2338132E-04 (-0.1250523E-04) + number of electron 762.0000020 magnetization -0.0000000 + augmentation part -16.4655753 magnetization -0.1748728 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55018.80751872 + -Hartree energ DENC = -10800.31010307 + -exchange EXHF = 2069.48824149 + -V(xc)+E(xc) XCENC = 1528.65695201 + PAW double counting = 61208.54330758 -60599.35197961 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.62945042 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.29759275 eV + + energy without entropy = -1019.29759275 energy(sigma->0) = -1019.29759275 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 17) --------------------------------------- + + + POTLOK: cpu time 0.2811: real time 0.2945 + SETDIJ: cpu time 3.7711: real time 3.7729 + EDDAV: cpu time 25.7548: real time 25.7722 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 29.8865: real time 29.9191 + + eigenvalue-minimisations : 1800 + total energy-change (2. order) :-0.2240211E-04 (-0.1157670E-04) + number of electron 762.0000020 magnetization -0.0000000 + augmentation part -16.4655720 magnetization -0.1749419 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55018.80751872 + -Hartree energ DENC = -10800.30906964 + -exchange EXHF = 2069.48828890 + -V(xc)+E(xc) XCENC = 1528.65690846 + PAW double counting = 61208.53157893 -60599.34012277 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.63063833 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.29761516 eV + + energy without entropy = -1019.29761516 energy(sigma->0) = -1019.29761516 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 18) --------------------------------------- + + + POTLOK: cpu time 0.2947: real time 0.2948 + SETDIJ: cpu time 3.6943: real time 3.6961 + EDDAV: cpu time 25.6618: real time 25.6792 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0792: real time 0.0792 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.7320: real time 29.7513 + + eigenvalue-minimisations : 1784 + total energy-change (2. order) :-0.2156124E-04 (-0.1103157E-04) + number of electron 762.0000020 magnetization -0.0000000 + augmentation part -16.4655846 magnetization -0.1749964 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55018.80751872 + -Hartree energ DENC = -10800.30811564 + -exchange EXHF = 2069.48826710 + -V(xc)+E(xc) XCENC = 1528.65687228 + PAW double counting = 61208.52175130 -60599.33024080 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.63161023 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.29763672 eV + + energy without entropy = -1019.29763672 energy(sigma->0) = -1019.29763672 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 19) --------------------------------------- + + + POTLOK: cpu time 0.2810: real time 0.2960 + SETDIJ: cpu time 3.6955: real time 3.6970 + EDDAV: cpu time 25.8187: real time 25.8385 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.8755: real time 29.9116 + + eigenvalue-minimisations : 1856 + total energy-change (2. order) :-0.2080261E-04 (-0.1069122E-04) + number of electron 762.0000020 magnetization -0.0000000 + augmentation part -16.4655991 magnetization -0.1750478 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55018.80751872 + -Hartree energ DENC = -10800.30726430 + -exchange EXHF = 2069.48828808 + -V(xc)+E(xc) XCENC = 1528.65683663 + PAW double counting = 61208.51438311 -60599.32279387 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.63254645 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.29765752 eV + + energy without entropy = -1019.29765752 energy(sigma->0) = -1019.29765752 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 20) --------------------------------------- + + + POTLOK: cpu time 0.2781: real time 0.2950 + SETDIJ: cpu time 3.7481: real time 3.7497 + EDDAV: cpu time 25.7430: real time 25.7619 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.8487: real time 29.8862 + + eigenvalue-minimisations : 1800 + total energy-change (2. order) :-0.2021952E-04 (-0.1032370E-04) + number of electron 762.0000020 magnetization -0.0000000 + augmentation part -16.4656080 magnetization -0.1750962 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55018.80751872 + -Hartree energ DENC = -10800.30659366 + -exchange EXHF = 2069.48831120 + -V(xc)+E(xc) XCENC = 1528.65681114 + PAW double counting = 61208.50817891 -60599.31651242 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.63331218 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.29767774 eV + + energy without entropy = -1019.29767774 energy(sigma->0) = -1019.29767774 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 21) --------------------------------------- + + + POTLOK: cpu time 0.2802: real time 0.2965 + SETDIJ: cpu time 3.7021: real time 3.7036 + EDDAV: cpu time 25.6229: real time 25.6408 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.6844: real time 29.7202 + + eigenvalue-minimisations : 1704 + total energy-change (2. order) :-0.1963014E-04 (-0.9975302E-05) + number of electron 762.0000020 magnetization -0.0000000 + augmentation part -16.4656094 magnetization -0.1751389 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55018.80751872 + -Hartree energ DENC = -10800.30603379 + -exchange EXHF = 2069.48833092 + -V(xc)+E(xc) XCENC = 1528.65679058 + PAW double counting = 61208.50370488 -60599.31196465 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.63396459 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.29769737 eV + + energy without entropy = -1019.29769737 energy(sigma->0) = -1019.29769737 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 22) --------------------------------------- + + + POTLOK: cpu time 0.2790: real time 0.2951 + SETDIJ: cpu time 3.7028: real time 3.7046 + EDDAV: cpu time 25.5200: real time 25.5366 + DOS: cpu time 0.0013: real time 0.0012 + CHARGE: cpu time 0.0779: real time 0.0779 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.5819: real time 29.6164 + + eigenvalue-minimisations : 1648 + total energy-change (2. order) :-0.1909147E-04 (-0.9676976E-05) + number of electron 762.0000020 magnetization -0.0000000 + augmentation part -16.4656082 magnetization -0.1751780 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55018.80751872 + -Hartree energ DENC = -10800.30560035 + -exchange EXHF = 2069.48834519 + -V(xc)+E(xc) XCENC = 1528.65677124 + PAW double counting = 61208.49995423 -60599.30816377 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.63446229 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.29771646 eV + + energy without entropy = -1019.29771646 energy(sigma->0) = -1019.29771646 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 23) --------------------------------------- + + + POTLOK: cpu time 0.2972: real time 0.2973 + SETDIJ: cpu time 3.6987: real time 3.7004 + EDDAV: cpu time 25.4942: real time 25.5101 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0782: real time 0.0782 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.5703: real time 29.5880 + + eigenvalue-minimisations : 1656 + total energy-change (2. order) :-0.1858532E-04 (-0.9431333E-05) + number of electron 762.0000020 magnetization -0.0000000 + augmentation part -16.4656117 magnetization -0.1752161 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55018.80751872 + -Hartree energ DENC = -10800.30525961 + -exchange EXHF = 2069.48834775 + -V(xc)+E(xc) XCENC = 1528.65675588 + PAW double counting = 61208.49704520 -60599.30522506 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.63483848 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.29773505 eV + + energy without entropy = -1019.29773505 energy(sigma->0) = -1019.29773505 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 24) --------------------------------------- + + + POTLOK: cpu time 0.2783: real time 0.2942 + SETDIJ: cpu time 3.6966: real time 3.6985 + EDDAV: cpu time 25.5528: real time 25.5707 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0786: real time 0.0786 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.6084: real time 29.6441 + + eigenvalue-minimisations : 1696 + total energy-change (2. order) :-0.1812445E-04 (-0.9202660E-05) + number of electron 762.0000020 magnetization -0.0000000 + augmentation part -16.4656161 magnetization -0.1752515 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55018.80751872 + -Hartree energ DENC = -10800.30501957 + -exchange EXHF = 2069.48836416 + -V(xc)+E(xc) XCENC = 1528.65674254 + PAW double counting = 61208.49487745 -60599.30302098 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.63513606 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.29775317 eV + + energy without entropy = -1019.29775317 energy(sigma->0) = -1019.29775317 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 25) --------------------------------------- + + + POTLOK: cpu time 0.2938: real time 0.2939 + SETDIJ: cpu time 3.7025: real time 3.7043 + EDDAV: cpu time 25.5304: real time 25.5468 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0781: real time 0.0781 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 29.6069: real time 29.6252 + + eigenvalue-minimisations : 1616 + total energy-change (2. order) :-0.1767145E-04 (-0.8954383E-05) + number of electron 762.0000020 magnetization -0.0000000 + augmentation part -16.4656163 magnetization -0.1752844 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55018.80751872 + -Hartree energ DENC = -10800.30478195 + -exchange EXHF = 2069.48836642 + -V(xc)+E(xc) XCENC = 1528.65673101 + PAW double counting = 61208.49322627 -60599.30133473 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.63541713 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.29777084 eV + + energy without entropy = -1019.29777084 energy(sigma->0) = -1019.29777084 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 26) --------------------------------------- + + + POTLOK: cpu time 0.2919: real time 0.2951 + SETDIJ: cpu time 3.7039: real time 3.7052 + EDDAV: cpu time 25.5172: real time 25.5345 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0883: real time 0.0883 + MIXING: cpu time 0.0012: real time 0.0012 + -------------------------------------------- + LOOP: cpu time 29.6039: real time 29.6257 + + eigenvalue-minimisations : 1624 + total energy-change (2. order) :-0.1724667E-04 (-0.8738837E-05) + number of electron 762.0000020 magnetization -0.0000000 + augmentation part -16.4656132 magnetization -0.1753128 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55018.80751872 + -Hartree energ DENC = -10800.30463480 + -exchange EXHF = 2069.48837982 + -V(xc)+E(xc) XCENC = 1528.65672084 + PAW double counting = 61208.49180808 -60599.29988896 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.63561234 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.29778809 eV + + energy without entropy = -1019.29778809 energy(sigma->0) = -1019.29778809 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 27) --------------------------------------- + + + POTLOK: cpu time 0.2799: real time 0.2966 + SETDIJ: cpu time 3.7029: real time 3.7046 + EDDAV: cpu time 25.4150: real time 25.4316 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.4780: real time 29.5130 + + eigenvalue-minimisations : 1576 + total energy-change (2. order) :-0.1682060E-04 (-0.8517819E-05) + number of electron 762.0000020 magnetization -0.0000000 + augmentation part -16.4656143 magnetization -0.1753437 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55018.80751872 + -Hartree energ DENC = -10800.30456520 + -exchange EXHF = 2069.48838382 + -V(xc)+E(xc) XCENC = 1528.65671396 + PAW double counting = 61208.49048741 -60599.29855426 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.63570993 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.29780491 eV + + energy without entropy = -1019.29780491 energy(sigma->0) = -1019.29780491 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 28) --------------------------------------- + + + POTLOK: cpu time 0.2800: real time 0.2960 + SETDIJ: cpu time 3.7077: real time 3.7094 + EDDAV: cpu time 25.5000: real time 25.5162 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.5669: real time 29.6009 + + eigenvalue-minimisations : 1608 + total energy-change (2. order) :-0.1642575E-04 (-0.8320751E-05) + number of electron 762.0000020 magnetization -0.0000000 + augmentation part -16.4656123 magnetization -0.1753715 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55018.80751872 + -Hartree energ DENC = -10800.30454654 + -exchange EXHF = 2069.48839634 + -V(xc)+E(xc) XCENC = 1528.65670791 + PAW double counting = 61208.48965863 -60599.29770617 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.63577079 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.29782133 eV + + energy without entropy = -1019.29782133 energy(sigma->0) = -1019.29782133 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 29) --------------------------------------- + + + POTLOK: cpu time 0.2950: real time 0.2958 + SETDIJ: cpu time 3.7043: real time 3.7057 + EDDAV: cpu time 25.4287: real time 25.4474 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0768: real time 0.0768 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.5070: real time 29.5279 + + eigenvalue-minimisations : 1584 + total energy-change (2. order) :-0.1602676E-04 (-0.8122335E-05) + number of electron 762.0000020 magnetization -0.0000000 + augmentation part -16.4656126 magnetization -0.1754006 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55018.80751872 + -Hartree energ DENC = -10800.30454011 + -exchange EXHF = 2069.48840036 + -V(xc)+E(xc) XCENC = 1528.65670355 + PAW double counting = 61208.48875345 -60599.29678852 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.63580538 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.29783736 eV + + energy without entropy = -1019.29783736 energy(sigma->0) = -1019.29783736 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 30) --------------------------------------- + + + POTLOK: cpu time 0.2954: real time 0.2955 + SETDIJ: cpu time 3.7065: real time 3.7084 + EDDAV: cpu time 25.3362: real time 25.3529 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0785: real time 0.0785 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.4187: real time 29.4373 + + eigenvalue-minimisations : 1536 + total energy-change (2. order) :-0.1565405E-04 (-0.7925004E-05) + number of electron 762.0000020 magnetization -0.0000000 + augmentation part -16.4656087 magnetization -0.1754257 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55018.80751872 + -Hartree energ DENC = -10800.30457993 + -exchange EXHF = 2069.48841173 + -V(xc)+E(xc) XCENC = 1528.65670027 + PAW double counting = 61208.48808432 -60599.29610465 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.63580403 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.29785302 eV + + energy without entropy = -1019.29785302 energy(sigma->0) = -1019.29785302 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 31) --------------------------------------- + + + POTLOK: cpu time 0.2823: real time 0.2973 + SETDIJ: cpu time 3.7051: real time 3.7072 + EDDAV: cpu time 25.4350: real time 25.4520 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0785: real time 0.0785 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.5029: real time 29.5371 + + eigenvalue-minimisations : 1568 + total energy-change (2. order) :-0.1528207E-04 (-0.7740545E-05) + number of electron 762.0000020 magnetization -0.0000000 + augmentation part -16.4656066 magnetization -0.1754518 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55018.80751872 + -Hartree energ DENC = -10800.30463732 + -exchange EXHF = 2069.48841329 + -V(xc)+E(xc) XCENC = 1528.65669732 + PAW double counting = 61208.48734684 -60599.29536201 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.63576570 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.29786830 eV + + energy without entropy = -1019.29786830 energy(sigma->0) = -1019.29786830 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 32) --------------------------------------- + + + POTLOK: cpu time 0.2961: real time 0.2962 + SETDIJ: cpu time 3.7028: real time 3.7047 + EDDAV: cpu time 25.3158: real time 25.3325 + DOS: cpu time 0.0013: real time 0.0012 + CHARGE: cpu time 0.0779: real time 0.0779 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 29.3951: real time 29.4137 + + eigenvalue-minimisations : 1504 + total energy-change (2. order) :-0.1492465E-04 (-0.7557496E-05) + number of electron 762.0000020 magnetization -0.0000000 + augmentation part -16.4656034 magnetization -0.1754751 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55018.80751872 + -Hartree energ DENC = -10800.30471500 + -exchange EXHF = 2069.48841822 + -V(xc)+E(xc) XCENC = 1528.65669365 + PAW double counting = 61208.48695213 -60599.29496115 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.63571034 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.29788322 eV + + energy without entropy = -1019.29788322 energy(sigma->0) = -1019.29788322 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 33) --------------------------------------- + + + POTLOK: cpu time 0.2777: real time 0.2944 + SETDIJ: cpu time 3.7063: real time 3.7082 + EDDAV: cpu time 25.5041: real time 25.5207 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.5673: real time 29.6026 + + eigenvalue-minimisations : 1592 + total energy-change (2. order) :-0.1457754E-04 (-0.7389111E-05) + number of electron 762.0000020 magnetization -0.0000000 + augmentation part -16.4656007 magnetization -0.1755009 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55018.80751872 + -Hartree energ DENC = -10800.30481889 + -exchange EXHF = 2069.48842253 + -V(xc)+E(xc) XCENC = 1528.65669138 + PAW double counting = 61208.48644602 -60599.29445285 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.63562526 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.29789780 eV + + energy without entropy = -1019.29789780 energy(sigma->0) = -1019.29789780 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 34) --------------------------------------- + + + POTLOK: cpu time 0.2829: real time 0.2968 + SETDIJ: cpu time 3.7010: real time 3.7027 + EDDAV: cpu time 25.4326: real time 25.4482 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0769: real time 0.0769 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.4957: real time 29.5268 + + eigenvalue-minimisations : 1536 + total energy-change (2. order) :-0.1424454E-04 (-0.7218865E-05) + number of electron 762.0000020 magnetization -0.0000000 + augmentation part -16.4655974 magnetization -0.1755244 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55018.80751872 + -Hartree energ DENC = -10800.30492054 + -exchange EXHF = 2069.48842988 + -V(xc)+E(xc) XCENC = 1528.65668987 + PAW double counting = 61208.48621894 -60599.29422205 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.63554743 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.29791204 eV + + energy without entropy = -1019.29791204 energy(sigma->0) = -1019.29791204 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 35) --------------------------------------- + + + POTLOK: cpu time 0.2954: real time 0.2960 + SETDIJ: cpu time 3.7077: real time 3.7089 + EDDAV: cpu time 25.2748: real time 25.2918 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.3578: real time 29.3766 + + eigenvalue-minimisations : 1496 + total energy-change (2. order) :-0.1391302E-04 (-0.7043044E-05) + number of electron 762.0000020 magnetization -0.0000000 + augmentation part -16.4655944 magnetization -0.1755478 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55018.80751872 + -Hartree energ DENC = -10800.30502185 + -exchange EXHF = 2069.48843104 + -V(xc)+E(xc) XCENC = 1528.65668895 + PAW double counting = 61208.48592745 -60599.29393254 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.63545829 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.29792596 eV + + energy without entropy = -1019.29792596 energy(sigma->0) = -1019.29792596 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 36) --------------------------------------- + + + POTLOK: cpu time 0.2792: real time 0.2950 + SETDIJ: cpu time 3.7020: real time 3.7038 + EDDAV: cpu time 25.3963: real time 25.4135 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0784: real time 0.0784 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 29.4578: real time 29.4927 + + eigenvalue-minimisations : 1560 + total energy-change (2. order) :-0.1359001E-04 (-0.6883904E-05) + number of electron 762.0000020 magnetization -0.0000000 + augmentation part -16.4655912 magnetization -0.1755694 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55018.80751872 + -Hartree energ DENC = -10800.30514428 + -exchange EXHF = 2069.48843461 + -V(xc)+E(xc) XCENC = 1528.65668712 + PAW double counting = 61208.48572305 -60599.29372818 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.63535114 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.29793955 eV + + energy without entropy = -1019.29793955 energy(sigma->0) = -1019.29793955 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 37) --------------------------------------- + + + POTLOK: cpu time 0.3338: real time 0.3339 + SETDIJ: cpu time 3.7031: real time 3.7050 + EDDAV: cpu time 25.3696: real time 25.3875 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.4866: real time 29.5066 + + eigenvalue-minimisations : 1480 + total energy-change (2. order) :-0.1327078E-04 (-0.6719955E-05) + number of electron 762.0000020 magnetization -0.0000000 + augmentation part -16.4655872 magnetization -0.1755930 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55018.80751872 + -Hartree energ DENC = -10800.30528898 + -exchange EXHF = 2069.48844211 + -V(xc)+E(xc) XCENC = 1528.65668673 + PAW double counting = 61208.48547293 -60599.29348015 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.63522475 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.29795282 eV + + energy without entropy = -1019.29795282 energy(sigma->0) = -1019.29795282 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 38) --------------------------------------- + + + POTLOK: cpu time 0.2788: real time 0.2947 + SETDIJ: cpu time 3.7016: real time 3.7034 + EDDAV: cpu time 25.3497: real time 25.3673 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0783: real time 0.0783 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.4105: real time 29.4458 + + eigenvalue-minimisations : 1528 + total energy-change (2. order) :-0.1296944E-04 (-0.6572240E-05) + number of electron 762.0000020 magnetization -0.0000000 + augmentation part -16.4655832 magnetization -0.1756148 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55018.80751872 + -Hartree energ DENC = -10800.30544203 + -exchange EXHF = 2069.48844521 + -V(xc)+E(xc) XCENC = 1528.65668687 + PAW double counting = 61208.48523641 -60599.29324712 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.63508441 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.29796579 eV + + energy without entropy = -1019.29796579 energy(sigma->0) = -1019.29796579 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 25( 39) --------------------------------------- + + + POTLOK: cpu time 0.2806: real time 0.2965 + SETDIJ: cpu time 3.7497: real time 3.7515 + EDDAV: cpu time 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If you find | +| spurious results, we suggest increasing NELM, if you were close to | +| convergence or switching to a different ALGO or adjusting the | +| density mixing parameters otherwise. | +| | + ----------------------------------------------------------------------------- + + + optimized coefficients for linear combined projectors, energy window -32.58 10.96 + species Ce NT= 1 L= 0 0.989 -0.097 + species Ce NT= 1 L= 1 0.969 -0.002 + species Ce NT= 1 L= 2 0.726 -0.776 + species Ce NT= 1 L= 3 0.985 0.988 + species O NT= 2 L= 0 0.901 -0.969 + species O NT= 2 L= 1 0.851 -0.934 + + + + total charge + +# of ion s p d f tot +-------------------------------------------------- + 1 2.032 5.847 0.951 0.785 9.615 + 2 2.034 5.846 0.976 0.795 9.650 + 3 2.034 5.847 0.962 0.794 9.637 + 4 2.032 5.847 0.953 0.786 9.618 + 5 2.030 5.844 0.930 0.773 9.577 + 6 2.030 5.843 0.933 0.775 9.580 + 7 2.032 5.846 0.946 0.782 9.606 + 8 2.032 5.845 0.952 0.786 9.614 + 9 2.048 5.834 1.005 0.899 9.786 + 10 2.031 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26.1405: real time 26.1588 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0786: real time 0.0786 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 30.2667: real time 30.2869 + + eigenvalue-minimisations : 2064 + total energy-change (2. order) : 0.1051797E+01 (-0.8556853E+01) + number of electron 762.0000037 magnetization 0.0000000 + augmentation part -16.4834856 magnetization -0.1876139 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55047.53315700 + -Hartree energ DENC = -10774.14180049 + -exchange EXHF = 2069.18198047 + -V(xc)+E(xc) XCENC = 1528.49967258 + PAW double counting = 61208.48469714 -60599.29272463 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4697.55780738 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1018.24618132 eV + + energy without entropy = -1018.24618132 energy(sigma->0) = -1018.24618132 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 26( 2) --------------------------------------- + + + POTLOK: cpu time 0.2793: real time 0.2969 + SETDIJ: cpu time 3.7042: real time 3.7060 + EDDAV: cpu time 27.3503: real time 27.3698 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.4130: real time 31.4519 + + eigenvalue-minimisations : 3024 + total energy-change (2. order) :-0.1416287E+01 (-0.6435353E+00) + number of electron 762.0000048 magnetization -0.0000000 + augmentation part -16.5009018 magnetization -0.1933576 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55047.53315700 + -Hartree energ DENC = -10772.40729628 + -exchange EXHF = 2068.97858705 + -V(xc)+E(xc) XCENC = 1528.38219506 + PAW double counting = 61203.79273447 -60594.56279046 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.42569947 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.66246863 eV + + energy without entropy = -1019.66246863 energy(sigma->0) = -1019.66246863 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 26( 3) --------------------------------------- + + + POTLOK: cpu time 0.2790: real time 0.2959 + SETDIJ: cpu time 3.7039: real time 3.7056 + EDDAV: cpu time 27.6629: real time 27.6828 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.7258: real time 31.7643 + + eigenvalue-minimisations : 3288 + total energy-change (2. order) :-0.1005439E+00 (-0.6063667E-01) + number of electron 762.0000054 magnetization 0.0000000 + augmentation part -16.4702968 magnetization -0.1905750 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55047.53315700 + -Hartree energ DENC = -10773.24543964 + -exchange EXHF = 2069.61569908 + -V(xc)+E(xc) XCENC = 1528.47757498 + PAW double counting = 61187.36713607 -60578.04397868 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.51380539 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.76301258 eV + + energy without entropy = -1019.76301258 energy(sigma->0) = -1019.76301258 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 26( 4) --------------------------------------- + + + POTLOK: cpu time 0.2774: real time 0.2938 + SETDIJ: cpu time 3.7024: real time 3.7038 + EDDAV: cpu time 28.0650: real time 28.0847 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0790: real time 0.0794 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.1258: real time 32.1637 + + eigenvalue-minimisations : 3560 + total energy-change (2. order) : 0.3630322E-02 (-0.1378674E-01) + number of electron 762.0000058 magnetization -0.0000000 + augmentation part -16.4584412 magnetization -0.1874168 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55047.53315700 + -Hartree energ DENC = -10773.22778014 + -exchange EXHF = 2069.37805868 + -V(xc)+E(xc) XCENC = 1528.48041045 + PAW double counting = 61174.59716470 -60565.29901701 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.26801993 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.75938226 eV + + energy without entropy = -1019.75938226 energy(sigma->0) = -1019.75938226 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 26( 5) --------------------------------------- + + + POTLOK: cpu time 0.2938: real time 0.2954 + SETDIJ: cpu time 3.7024: real time 3.7041 + EDDAV: cpu time 27.7999: real time 27.8182 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0767: real time 0.0767 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.8750: real time 31.8966 + + eigenvalue-minimisations : 3352 + total energy-change (2. order) :-0.1157494E-02 (-0.5487524E-02) + number of electron 762.0000060 magnetization 0.0000000 + augmentation part -16.4672830 magnetization -0.1849171 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55047.53315700 + -Hartree energ DENC = -10773.07037678 + -exchange EXHF = 2069.29689224 + -V(xc)+E(xc) XCENC = 1528.46366578 + PAW double counting = 61167.09774065 -60557.85683686 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.27142577 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.76053976 eV + + energy without entropy = -1019.76053976 energy(sigma->0) = -1019.76053976 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 26( 6) --------------------------------------- + + + POTLOK: cpu time 0.2986: real time 0.2992 + SETDIJ: cpu time 3.7042: real time 3.7054 + EDDAV: cpu time 28.1339: real time 28.1525 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0781: real time 0.0781 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.2170: real time 32.2374 + + eigenvalue-minimisations : 3632 + total energy-change (2. order) :-0.8208132E-03 (-0.1998776E-02) + number of electron 762.0000061 magnetization -0.0000000 + augmentation part -16.4675073 magnetization -0.1833376 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55047.53315700 + -Hartree energ DENC = -10773.38127457 + -exchange EXHF = 2069.42581268 + -V(xc)+E(xc) XCENC = 1528.48276019 + PAW double counting = 61162.13679753 -60552.90381390 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.10144349 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.76136057 eV + + energy without entropy = -1019.76136057 energy(sigma->0) = -1019.76136057 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 26( 7) --------------------------------------- + + + POTLOK: cpu time 0.2787: real time 0.2940 + SETDIJ: cpu time 3.7142: real time 3.7161 + EDDAV: cpu time 28.1577: real time 28.1757 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0765: real time 0.0765 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 32.2295: real time 32.2647 + + eigenvalue-minimisations : 3632 + total energy-change (2. order) :-0.5081567E-03 (-0.8007367E-03) + number of electron 762.0000062 magnetization 0.0000000 + augmentation part -16.4690111 magnetization -0.1826472 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55047.53315700 + -Hartree energ DENC = -10773.39320855 + -exchange EXHF = 2069.37484118 + -V(xc)+E(xc) XCENC = 1528.48079702 + PAW double counting = 61159.49951263 -60550.27312482 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4700.03048718 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.76186873 eV + + energy without entropy = -1019.76186873 energy(sigma->0) = -1019.76186873 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 26( 8) --------------------------------------- + + + POTLOK: cpu time 0.2793: real time 0.2948 + SETDIJ: cpu time 3.7026: real time 3.7044 + EDDAV: cpu time 28.1584: real time 28.1780 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.2190: real time 32.2561 + + eigenvalue-minimisations : 3632 + total energy-change (2. order) :-0.2222069E-03 (-0.3114976E-03) + number of electron 762.0000062 magnetization -0.0000000 + augmentation part -16.4689385 magnetization -0.1822812 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55047.53315700 + -Hartree energ DENC = -10773.46021261 + -exchange EXHF = 2069.39023139 + -V(xc)+E(xc) XCENC = 1528.48327741 + PAW double counting = 61157.96363327 -60548.73934240 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.97947899 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.76209093 eV + + energy without entropy = -1019.76209093 energy(sigma->0) = -1019.76209093 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 26( 9) --------------------------------------- + + + POTLOK: cpu time 0.2803: real time 0.2960 + SETDIJ: cpu time 3.6992: real time 3.7014 + EDDAV: cpu time 28.0805: real time 28.0988 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0765: real time 0.0765 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.1385: real time 32.1748 + + eigenvalue-minimisations : 3576 + total energy-change (2. order) :-0.9651601E-04 (-0.1397494E-03) + number of electron 762.0000063 magnetization 0.0000000 + augmentation part -16.4704703 magnetization -0.1819301 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55047.53315700 + -Hartree energ DENC = -10773.46511733 + -exchange EXHF = 2069.37773598 + -V(xc)+E(xc) XCENC = 1528.48171703 + PAW double counting = 61157.05489262 -60547.83238928 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.95882745 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.76218745 eV + + energy without entropy = -1019.76218745 energy(sigma->0) = -1019.76218745 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 26( 10) --------------------------------------- + + + POTLOK: cpu time 0.2797: real time 0.2964 + SETDIJ: cpu time 3.6973: real time 3.6988 + EDDAV: cpu time 28.1874: real time 28.2093 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.2443: real time 32.2842 + + eigenvalue-minimisations : 3664 + total energy-change (2. order) :-0.4672023E-04 (-0.6274856E-04) + number of electron 762.0000063 magnetization -0.0000000 + augmentation part -16.4701904 magnetization -0.1818611 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55047.53315700 + -Hartree energ DENC = -10773.50606958 + -exchange EXHF = 2069.39184951 + -V(xc)+E(xc) XCENC = 1528.48354684 + PAW double counting = 61156.58662313 -60547.36271997 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.93526510 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.76223417 eV + + energy without entropy = -1019.76223417 energy(sigma->0) = -1019.76223417 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 26( 11) --------------------------------------- + + + POTLOK: cpu time 0.2949: real time 0.2950 + SETDIJ: cpu time 3.7015: real time 3.7033 + EDDAV: cpu time 28.2229: real time 28.2442 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.1011: real time 0.1011 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.3224: real time 32.3457 + + eigenvalue-minimisations : 3640 + total energy-change (2. order) :-0.2664746E-04 (-0.2983362E-04) + number of electron 762.0000063 magnetization 0.0000000 + augmentation part -16.4708062 magnetization -0.1818082 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55047.53315700 + -Hartree energ DENC = -10773.50105204 + -exchange EXHF = 2069.38137310 + -V(xc)+E(xc) XCENC = 1528.48220206 + PAW double counting = 61156.26664729 -60547.04258676 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.92864547 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.76226082 eV + + energy without entropy = -1019.76226082 energy(sigma->0) = -1019.76226082 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 26( 12) --------------------------------------- + + + POTLOK: cpu time 0.2801: real time 0.2956 + SETDIJ: cpu time 3.7029: real time 3.7047 + EDDAV: cpu time 28.0334: real time 28.0536 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0770: real time 0.0770 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.0955: real time 32.1330 + + eigenvalue-minimisations : 3544 + total energy-change (2. order) :-0.1576108E-04 (-0.1532547E-04) + number of electron 762.0000063 magnetization 0.0000000 + augmentation part -16.4706417 magnetization -0.1818193 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55047.53315700 + -Hartree energ DENC = -10773.51844271 + -exchange EXHF = 2069.38889184 + -V(xc)+E(xc) XCENC = 1528.48301008 + PAW double counting = 61156.14312402 -60546.91787213 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.92078868 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.76227658 eV + + energy without entropy = -1019.76227658 energy(sigma->0) = -1019.76227658 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 26( 13) --------------------------------------- + + + POTLOK: cpu time 0.2960: real time 0.2961 + SETDIJ: cpu time 3.6986: real time 3.7005 + EDDAV: cpu time 27.4435: real time 27.4641 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0767: real time 0.0767 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.5170: real time 31.5396 + + eigenvalue-minimisations : 3080 + total energy-change (2. order) :-0.1181186E-04 (-0.9058229E-05) + number of electron 762.0000063 magnetization 0.0000000 + augmentation part -16.4709290 magnetization -0.1818195 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55047.53315700 + -Hartree energ DENC = -10773.51584457 + -exchange EXHF = 2069.38373805 + -V(xc)+E(xc) XCENC = 1528.48233373 + PAW double counting = 61156.01789869 -60546.79222631 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.91798897 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.76228839 eV + + energy without entropy = -1019.76228839 energy(sigma->0) = -1019.76228839 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 26( 14) --------------------------------------- + + + POTLOK: cpu time 0.2812: real time 0.2962 + SETDIJ: cpu time 3.7017: real time 3.7036 + EDDAV: cpu time 26.9731: real time 26.9930 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.0361: real time 31.0730 + + eigenvalue-minimisations : 2736 + total energy-change (2. order) :-0.9110097E-05 (-0.6101733E-05) + number of electron 762.0000063 magnetization 0.0000000 + augmentation part -16.4708865 magnetization -0.1818411 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55047.53315700 + -Hartree energ DENC = -10773.51830112 + -exchange EXHF = 2069.38617715 + -V(xc)+E(xc) XCENC = 1528.48240961 + PAW double counting = 61155.97835717 -60546.75206004 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.91868126 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.76229750 eV + + energy without entropy = -1019.76229750 energy(sigma->0) = -1019.76229750 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 26( 15) --------------------------------------- + + + POTLOK: cpu time 0.2788: real time 0.2938 + SETDIJ: cpu time 3.6996: real time 3.7014 + EDDAV: cpu time 26.3357: real time 26.3536 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.3931: real time 30.4278 + + eigenvalue-minimisations : 2232 + total energy-change (2. order) :-0.8021500E-05 (-0.4640695E-05) + number of electron 762.0000063 magnetization 0.0000000 + augmentation part -16.4708516 magnetization -0.1818324 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55047.53315700 + -Hartree energ DENC = -10773.52261544 + -exchange EXHF = 2069.38618106 + -V(xc)+E(xc) XCENC = 1528.48249020 + PAW double counting = 61155.91671789 -60546.69001296 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.91486726 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.76230552 eV + + energy without entropy = -1019.76230552 energy(sigma->0) = -1019.76230552 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 26( 16) --------------------------------------- + + + POTLOK: cpu time 0.2809: real time 0.2966 + SETDIJ: cpu time 3.7033: real time 3.7050 + EDDAV: cpu time 25.6070: real time 25.6259 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0778: real time 0.0779 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 29.6709: real time 29.7073 + + eigenvalue-minimisations : 1696 + total energy-change (2. order) :-0.7156548E-05 (-0.3895783E-05) + number of electron 762.0000063 magnetization 0.0000000 + augmentation part -16.4708049 magnetization -0.1818494 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55047.53315700 + -Hartree energ DENC = -10773.52341774 + -exchange EXHF = 2069.38591936 + -V(xc)+E(xc) XCENC = 1528.48246751 + PAW double counting = 61155.90145192 -60546.67463686 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.91389785 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.76231268 eV + + energy without entropy = -1019.76231268 energy(sigma->0) = -1019.76231268 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 26( 17) --------------------------------------- + + + POTLOK: cpu time 0.2783: real time 0.2938 + SETDIJ: cpu time 3.7016: real time 3.7033 + EDDAV: cpu time 25.4909: real time 25.5067 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.5506: real time 29.5836 + + eigenvalue-minimisations : 1640 + total energy-change (2. order) :-0.6800030E-05 (-0.3588640E-05) + number of electron 762.0000063 magnetization 0.0000000 + augmentation part -16.4708095 magnetization -0.1818586 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55047.53315700 + -Hartree energ DENC = -10773.52425296 + -exchange EXHF = 2069.38583089 + -V(xc)+E(xc) XCENC = 1528.48245395 + PAW double counting = 61155.88997612 -60546.66320028 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.91292819 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.76231948 eV + + energy without entropy = -1019.76231948 energy(sigma->0) = -1019.76231948 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 26( 18) --------------------------------------- + + + POTLOK: cpu time 0.2956: real time 0.2965 + SETDIJ: cpu time 3.7053: real time 3.7066 + EDDAV: cpu time 25.5344: real time 25.5527 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.6152: real time 29.6359 + + eigenvalue-minimisations : 1616 + total energy-change (2. order) :-0.6510200E-05 (-0.3384554E-05) + number of electron 762.0000063 magnetization 0.0000000 + augmentation part -16.4707748 magnetization -0.1818698 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55047.53315700 + -Hartree energ DENC = -10773.52466549 + -exchange EXHF = 2069.38591024 + -V(xc)+E(xc) XCENC = 1528.48245722 + PAW double counting = 61155.88515668 -60546.65837757 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.91260807 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.76232599 eV + + energy without entropy = -1019.76232599 energy(sigma->0) = -1019.76232599 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 26( 19) --------------------------------------- + + + POTLOK: cpu time 0.2808: real time 0.2944 + SETDIJ: cpu time 3.7050: real time 3.7070 + EDDAV: cpu time 25.3914: real time 25.4083 + DOS: cpu time 0.0013: real time 0.0018 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.4570: real time 29.4899 + + eigenvalue-minimisations : 1544 + total energy-change (2. order) :-0.6264183E-05 (-0.3226951E-05) + number of electron 762.0000063 magnetization 0.0000000 + augmentation part -16.4707811 magnetization -0.1818788 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55047.53315700 + -Hartree energ DENC = -10773.52521515 + -exchange EXHF = 2069.38585366 + -V(xc)+E(xc) XCENC = 1528.48245891 + PAW double counting = 61155.88058377 -60546.65389357 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.91192085 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.76233225 eV + + energy without entropy = -1019.76233225 energy(sigma->0) = -1019.76233225 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 26( 20) --------------------------------------- + + + POTLOK: cpu time 0.2814: real time 0.2960 + SETDIJ: cpu time 3.7233: real time 3.7252 + EDDAV: cpu time 25.4120: real time 25.4279 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0770: real time 0.0770 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.4958: real time 29.5281 + + eigenvalue-minimisations : 1544 + total energy-change (2. order) :-0.6059463E-05 (-0.3106591E-05) + number of electron 762.0000063 magnetization 0.0000000 + augmentation part -16.4707629 magnetization -0.1818929 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55047.53315700 + -Hartree energ DENC = -10773.52571028 + -exchange EXHF = 2069.38593687 + -V(xc)+E(xc) XCENC = 1528.48247364 + PAW double counting = 61155.87858541 -60546.65192407 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.91150087 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.76233831 eV + + energy without entropy = -1019.76233831 energy(sigma->0) = -1019.76233831 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 26( 21) --------------------------------------- + + + POTLOK: cpu time 0.2789: real time 0.2964 + SETDIJ: cpu time 3.7017: real time 3.7036 + EDDAV: cpu time 25.5314: real time 25.5490 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0765: real time 0.0765 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.5907: real time 29.6276 + + eigenvalue-minimisations : 1544 + total energy-change (2. order) :-0.5879042E-05 (-0.3010942E-05) + number of electron 762.0000063 magnetization 0.0000000 + augmentation part -16.4707642 magnetization -0.1819017 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55047.53315700 + -Hartree energ DENC = -10773.52619755 + -exchange EXHF = 2069.38591434 + -V(xc)+E(xc) XCENC = 1528.48248258 + PAW double counting = 61155.87563430 -60546.64903495 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.91094390 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.76234419 eV + + energy without entropy = -1019.76234419 energy(sigma->0) = -1019.76234419 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 26( 22) --------------------------------------- + + + POTLOK: cpu time 0.2801: real time 0.2937 + SETDIJ: cpu time 3.7025: real time 3.7042 + EDDAV: cpu time 25.3538: real time 25.3713 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0769: real time 0.0769 + MIXING: cpu time 0.0009: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.4154: real time 29.4483 + + eigenvalue-minimisations : 1496 + total energy-change (2. order) :-0.5709890E-05 (-0.2913163E-05) + number of electron 762.0000063 magnetization 0.0000000 + augmentation part -16.4707515 magnetization -0.1819150 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55047.53315700 + -Hartree energ DENC = -10773.52656303 + -exchange EXHF = 2069.38595705 + -V(xc)+E(xc) XCENC = 1528.48249406 + PAW double counting = 61155.87458667 -60546.64801706 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.91060858 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.76234990 eV + + energy without entropy = -1019.76234990 energy(sigma->0) = -1019.76234990 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 26( 23) --------------------------------------- + + + POTLOK: cpu time 0.2966: real time 0.2967 + SETDIJ: cpu time 3.6984: real time 3.7004 + EDDAV: cpu time 25.3685: real time 25.3865 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.4422: real time 29.4624 + + eigenvalue-minimisations : 1496 + total energy-change (2. order) :-0.5556397E-05 (-0.2833438E-05) + number of electron 762.0000063 magnetization 0.0000000 + augmentation part -16.4707520 magnetization -0.1819260 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55047.53315700 + -Hartree energ DENC = -10773.52694280 + -exchange EXHF = 2069.38594803 + -V(xc)+E(xc) XCENC = 1528.48250020 + PAW double counting = 61155.87293355 -60546.64641362 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.91018181 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.76235546 eV + + energy without entropy = -1019.76235546 energy(sigma->0) = -1019.76235546 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 26( 24) --------------------------------------- + + + POTLOK: cpu time 0.2825: real time 0.2957 + SETDIJ: cpu time 3.7203: real time 3.7222 + EDDAV: cpu time 25.4248: real time 25.4417 + DOS: cpu time 0.0013: real time 0.0012 + CHARGE: cpu time 0.0785: real time 0.0785 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.5081: real time 29.5402 + + eigenvalue-minimisations : 1472 + total energy-change (2. order) :-0.5409800E-05 (-0.2759453E-05) + number of electron 762.0000063 magnetization 0.0000000 + augmentation part -16.4707427 magnetization -0.1819410 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55047.53315700 + -Hartree energ DENC = -10773.52723818 + -exchange EXHF = 2069.38597664 + -V(xc)+E(xc) XCENC = 1528.48250751 + PAW double counting = 61155.87216535 -60546.64567003 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.90990315 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.76236087 eV + + energy without entropy = -1019.76236087 energy(sigma->0) = -1019.76236087 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 26( 25) --------------------------------------- + + + POTLOK: cpu time 0.2952: real time 0.2953 + SETDIJ: cpu time 3.7067: real time 3.7086 + EDDAV: cpu time 25.3522: real time 25.3698 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.4342: real time 29.4536 + + eigenvalue-minimisations : 1416 + total energy-change (2. order) :-0.5268931E-05 (-0.2683573E-05) + number of electron 762.0000063 magnetization 0.0000000 + augmentation part -16.4707413 magnetization -0.1819523 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55047.53315700 + -Hartree energ DENC = -10773.52750638 + -exchange EXHF = 2069.38597556 + -V(xc)+E(xc) XCENC = 1528.48251261 + PAW double counting = 61155.87103338 -60546.64457171 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.90961060 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.76236614 eV + + energy without entropy = -1019.76236614 energy(sigma->0) = -1019.76236614 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 26( 26) --------------------------------------- + + + POTLOK: cpu time 0.3256: real time 0.3424 + SETDIJ: cpu time 3.7020: real time 3.7038 + EDDAV: cpu time 25.3425: real time 25.3572 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0768: real time 0.0768 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.4490: real time 29.4822 + + eigenvalue-minimisations : 1496 + total energy-change (2. order) :-0.5138667E-05 (-0.2619098E-05) + number of electron 762.0000063 magnetization 0.0000000 + augmentation part -16.4707356 magnetization -0.1819675 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55047.53315700 + -Hartree energ DENC = -10773.52773910 + -exchange EXHF = 2069.38599350 + -V(xc)+E(xc) XCENC = 1528.48251832 + PAW double counting = 61155.87039627 -60546.64395582 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.90938543 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.76237127 eV + + energy without entropy = -1019.76237127 energy(sigma->0) = -1019.76237127 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 26( 27) --------------------------------------- + + + POTLOK: cpu time 0.2787: real time 0.2944 + SETDIJ: cpu time 3.7035: real time 3.7051 + EDDAV: cpu time 25.2594: real time 25.2765 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0797: real time 0.0797 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.3236: real time 29.3580 + + eigenvalue-minimisations : 1384 + total energy-change (2. order) :-0.5009375E-05 (-0.2549296E-05) + number of electron 762.0000063 magnetization 0.0000000 + augmentation part -16.4707340 magnetization -0.1819794 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55047.53315700 + -Hartree energ DENC = -10773.52796708 + -exchange EXHF = 2069.38599691 + -V(xc)+E(xc) XCENC = 1528.48252103 + PAW double counting = 61155.86955946 -60546.64314395 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.90914364 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.76237628 eV + + energy without entropy = -1019.76237628 energy(sigma->0) = -1019.76237628 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 26( 28) --------------------------------------- + + + POTLOK: cpu time 0.2813: real time 0.2953 + SETDIJ: cpu time 3.7044: real time 3.7059 + EDDAV: cpu time 25.1628: real time 25.1825 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0946: real time 0.0946 + MIXING: cpu time 0.0012: real time 0.0012 + -------------------------------------------- + LOOP: cpu time 29.2457: real time 29.2808 + + eigenvalue-minimisations : 1376 + total energy-change (2. order) :-0.4881229E-05 (-0.2482376E-05) + number of electron 762.0000063 magnetization 0.0000000 + augmentation part -16.4707289 magnetization -0.1819928 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55047.53315700 + -Hartree energ DENC = -10773.52816760 + -exchange EXHF = 2069.38601257 + -V(xc)+E(xc) XCENC = 1528.48252595 + PAW double counting = 61155.86911370 -60546.64271582 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.90895096 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.76238117 eV + + energy without entropy = -1019.76238117 energy(sigma->0) = -1019.76238117 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 26( 29) --------------------------------------- + + + POTLOK: cpu time 0.3056: real time 0.3057 + SETDIJ: cpu time 3.7024: real time 3.7044 + EDDAV: cpu time 25.1921: real time 25.2107 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.2798: real time 29.3005 + + eigenvalue-minimisations : 1368 + total energy-change (2. order) :-0.4767693E-05 (-0.2427654E-05) + number of electron 762.0000063 magnetization 0.0000000 + augmentation part -16.4707271 magnetization -0.1820043 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55047.53315700 + -Hartree energ DENC = -10773.52837411 + -exchange EXHF = 2069.38601705 + -V(xc)+E(xc) XCENC = 1528.48252777 + PAW double counting = 61155.86849861 -60546.64212086 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.90873538 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.76238593 eV + + energy without entropy = -1019.76238593 energy(sigma->0) = -1019.76238593 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 26( 30) --------------------------------------- + + + POTLOK: cpu time 0.2939: real time 0.2941 + SETDIJ: cpu time 3.7002: real time 3.7022 + EDDAV: cpu time 25.1311: real time 25.1491 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.2050: real time 29.2252 + + eigenvalue-minimisations : 1320 + total energy-change (2. order) :-0.4646916E-05 (-0.2362283E-05) + number of electron 762.0000063 magnetization 0.0000000 + augmentation part -16.4707238 magnetization -0.1820188 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55047.53315700 + -Hartree energ DENC = -10773.52855292 + -exchange EXHF = 2069.38602823 + -V(xc)+E(xc) XCENC = 1528.48253189 + PAW double counting = 61155.86803231 -60546.64166995 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.90856114 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.76239058 eV + + energy without entropy = -1019.76239058 energy(sigma->0) = -1019.76239058 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 26( 31) --------------------------------------- + + + POTLOK: cpu time 0.2825: real time 0.2952 + SETDIJ: cpu time 3.7001: real time 3.7016 + EDDAV: cpu time 25.1357: real time 25.1532 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0953: real time 0.0958 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 29.2159: real time 29.2482 + + eigenvalue-minimisations : 1360 + total energy-change (2. order) :-0.4535988E-05 (-0.2306888E-05) + number of electron 762.0000063 magnetization 0.0000000 + augmentation part -16.4707225 magnetization -0.1820316 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55047.53315700 + -Hartree energ DENC = -10773.52873506 + -exchange EXHF = 2069.38603193 + -V(xc)+E(xc) XCENC = 1528.48253275 + PAW double counting = 61155.86754728 -60546.64119846 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.90837456 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.76239512 eV + + energy without entropy = -1019.76239512 energy(sigma->0) = -1019.76239512 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 26( 32) --------------------------------------- + + + POTLOK: cpu time 0.2975: real time 0.2977 + SETDIJ: cpu time 3.7026: real time 3.7046 + EDDAV: cpu time 25.1873: real time 25.2045 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0769: real time 0.0769 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.2664: real time 29.2858 + + eigenvalue-minimisations : 1344 + total energy-change (2. order) :-0.4429218E-05 (-0.2254099E-05) + number of electron 762.0000063 magnetization 0.0000000 + augmentation part -16.4707188 magnetization -0.1820444 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55047.53315700 + -Hartree energ DENC = -10773.52888883 + -exchange EXHF = 2069.38604284 + -V(xc)+E(xc) XCENC = 1528.48253633 + PAW double counting = 61155.86716419 -60546.64082614 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.90822894 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.76239955 eV + + energy without entropy = -1019.76239955 energy(sigma->0) = -1019.76239955 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 26( 33) --------------------------------------- + + + POTLOK: cpu time 0.2823: real time 0.2961 + SETDIJ: cpu time 3.7040: real time 3.7058 + EDDAV: cpu time 25.1010: real time 25.1177 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0781: real time 0.0781 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.1675: real time 29.1998 + + eigenvalue-minimisations : 1312 + total energy-change (2. order) :-0.4326150E-05 (-0.2198360E-05) + number of electron 762.0000063 magnetization 0.0000000 + augmentation part -16.4707168 magnetization -0.1820566 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55047.53315700 + -Hartree energ DENC = -10773.52905926 + -exchange EXHF = 2069.38604769 + -V(xc)+E(xc) XCENC = 1528.48253703 + PAW double counting = 61155.86670537 -60546.64037960 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.90805610 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.76240387 eV + + energy without entropy = -1019.76240387 energy(sigma->0) = -1019.76240387 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 26( 34) --------------------------------------- + + + POTLOK: cpu time 0.2799: real time 0.2951 + SETDIJ: cpu time 3.7006: real time 3.7024 + EDDAV: cpu time 25.1252: real time 25.1426 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.1054: real time 0.1054 + MIXING: cpu time 0.0012: real time 0.0012 + -------------------------------------------- + LOOP: cpu time 29.2136: real time 29.2480 + + eigenvalue-minimisations : 1264 + total energy-change (2. order) :-0.4219113E-05 (-0.2144617E-05) + number of electron 762.0000063 magnetization 0.0000000 + augmentation part -16.4707115 magnetization -0.1820677 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55047.53315700 + -Hartree energ DENC = -10773.52921815 + -exchange EXHF = 2069.38605642 + -V(xc)+E(xc) XCENC = 1528.48253985 + PAW double counting = 61155.86630099 -60546.63998717 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.90790103 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.76240809 eV + + energy without entropy = -1019.76240809 energy(sigma->0) = -1019.76240809 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 26( 35) --------------------------------------- + + + POTLOK: cpu time 0.2959: real time 0.2965 + SETDIJ: cpu time 3.7022: real time 3.7035 + EDDAV: cpu time 25.0414: real time 25.0573 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0767: real 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+-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9753: real time 3.9770 + + +-------------------------------------------------------------------------------------------------------- + + + Conjugate gradient step on ions: + trial-energy change: -0.464441 1 .order -0.463954 -0.574333 -0.353575 + (g-gl).g = 0.163E+01 g.g = 0.156E+01 gl.gl = 0.220E+01 + g(Force) = 0.156E+01 g(Stress)= 0.000E+00 ortho = 0.104E-01 + gamma = 0.74149 + trial = 0.36530 + opt step = 0.95037 (harmonic = 0.95037) maximal distance =0.09164336 + next E = -1020.045097 (d E = -0.74711) + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0274: real time 0.1727 + FEWALD: cpu time 0.0043: real time 0.0043 + + real space projection operators: + total allocation : 64570.38 KBytes + max/ min on nodes : 4809.88 3680.81 + + ORTHCH: cpu time 0.2128: real time 0.2128 + LOOP+: cpu time 1274.6505: real time 1276.0666 + + +--------------------------------------- Ionic step 27 ------------------------------------------- + + + + +--------------------------------------- Iteration 27( 1) --------------------------------------- + + + POTLOK: cpu time 0.2676: real time 0.2677 + SETDIJ: cpu time 3.7086: real time 3.7103 + EDDAV: cpu time 26.1524: real time 26.1706 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0779: real time 0.0779 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.2087: real time 30.2287 + + eigenvalue-minimisations : 2088 + total energy-change (2. order) : 0.3627564E+01 (-0.2194044E+02) + number of electron 762.0000077 magnetization 0.0000000 + augmentation part -16.5276324 magnetization -0.1997536 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55084.32600561 + -Hartree energ DENC = -10739.19263437 + -exchange EXHF = 2068.70442908 + -V(xc)+E(xc) XCENC = 1528.27418127 + PAW double counting = 61155.86422058 -60546.63798407 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.93402853 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1016.13486365 eV + + energy without entropy = -1016.13486365 energy(sigma->0) = -1016.13486365 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 27( 2) --------------------------------------- + + + POTLOK: cpu time 0.2812: real time 0.2963 + SETDIJ: cpu time 3.6938: real time 3.6956 + EDDAV: cpu time 27.5092: real time 27.5276 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0779: real time 0.0779 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.5643: real time 31.5995 + + eigenvalue-minimisations : 3080 + total energy-change (2. order) :-0.3662065E+01 (-0.1682185E+01) + number of electron 762.0000085 magnetization 0.0000000 + augmentation part -16.5268202 magnetization -0.2087195 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55084.32600561 + -Hartree energ DENC = -10734.07430140 + -exchange EXHF = 2068.22498485 + -V(xc)+E(xc) XCENC = 1527.97442116 + PAW double counting = 61172.04969617 -60562.72750474 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4701.03117749 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.79692906 eV + + energy without entropy = -1019.79692906 energy(sigma->0) = -1019.79692906 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 27( 3) --------------------------------------- + + + POTLOK: cpu time 0.2814: real time 0.2949 + SETDIJ: cpu time 3.7054: real time 3.7071 + EDDAV: cpu time 27.8086: real time 27.8269 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.8752: real time 31.9088 + + eigenvalue-minimisations : 3320 + total energy-change (2. order) :-0.2532325E+00 (-0.1526909E+00) + number of electron 762.0000090 magnetization 0.0000000 + augmentation part -16.4693864 magnetization -0.2018660 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55084.32600561 + -Hartree energ DENC = -10737.57794807 + -exchange EXHF = 2069.80005657 + -V(xc)+E(xc) XCENC = 1528.22468612 + PAW double counting = 61150.98528914 -60541.51850236 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4699.75069537 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.05016157 eV + + energy without entropy = -1020.05016157 energy(sigma->0) = -1020.05016157 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 27( 4) --------------------------------------- + + + POTLOK: cpu time 0.2805: real time 0.2943 + SETDIJ: cpu time 3.7024: real time 3.7041 + EDDAV: cpu time 28.0616: real time 28.0799 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.1241: real time 32.1579 + + eigenvalue-minimisations : 3536 + total energy-change (2. order) : 0.1292597E-01 (-0.3588927E-01) + number of electron 762.0000093 magnetization 0.0000000 + augmentation part -16.4562272 magnetization -0.1948037 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55084.32600561 + -Hartree energ DENC = -10738.57680721 + -exchange EXHF = 2069.30340043 + -V(xc)+E(xc) XCENC = 1528.26979579 + PAW double counting = 61130.87675862 -60521.47315324 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4698.22418239 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.03723561 eV + + energy without entropy = -1020.03723561 energy(sigma->0) = -1020.03723561 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 27( 5) --------------------------------------- + + + POTLOK: cpu time 0.2795: real time 0.2940 + SETDIJ: cpu time 3.7094: real time 3.7111 + EDDAV: cpu time 28.0032: real time 28.0211 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0768: real time 0.0768 + MIXING: cpu time 0.0007: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.0709: real time 32.1050 + + eigenvalue-minimisations : 3328 + total energy-change (2. order) :-0.3309423E-02 (-0.1410767E-01) + number of electron 762.0000094 magnetization 0.0000000 + augmentation part -16.4720375 magnetization -0.1906736 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55084.32600561 + -Hartree energ DENC = -10738.37993435 + -exchange EXHF = 2069.07418339 + -V(xc)+E(xc) XCENC = 1528.24078988 + PAW double counting = 61118.95375047 -60509.65425835 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4698.06202847 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.04054503 eV + + energy without entropy = -1020.04054503 energy(sigma->0) = -1020.04054503 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 27( 6) --------------------------------------- + + + POTLOK: cpu time 0.2947: real time 0.2948 + SETDIJ: cpu time 3.6918: real time 3.6938 + EDDAV: cpu time 28.2956: real time 28.3146 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.3618: real time 32.3828 + + eigenvalue-minimisations : 3656 + total energy-change (2. order) :-0.1581931E-02 (-0.5123881E-02) + number of electron 762.0000095 magnetization 0.0000000 + augmentation part -16.4714871 magnetization -0.1888088 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55084.32600561 + -Hartree energ DENC = -10738.92525216 + -exchange EXHF = 2069.30097687 + -V(xc)+E(xc) XCENC = 1528.27449303 + PAW double counting = 61110.82186527 -60501.53930015 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4697.76186222 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.04212696 eV + + energy without entropy = -1020.04212696 energy(sigma->0) = -1020.04212696 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 27( 7) --------------------------------------- + + + POTLOK: cpu time 0.2790: real time 0.2960 + SETDIJ: cpu time 3.6942: real time 3.6956 + EDDAV: cpu time 28.3119: real time 28.3329 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0790: real time 0.0790 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.3661: real time 32.4056 + + eigenvalue-minimisations : 3696 + total energy-change (2. order) :-0.1360599E-02 (-0.2021234E-02) + number of electron 762.0000096 magnetization 0.0000000 + augmentation part -16.4718463 magnetization -0.1876136 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55084.32600561 + -Hartree energ DENC = -10738.96016282 + -exchange EXHF = 2069.21105826 + -V(xc)+E(xc) XCENC = 1528.27175141 + PAW double counting = 61106.12290731 -60496.85594519 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4697.62004891 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.04348756 eV + + energy without entropy = -1020.04348756 energy(sigma->0) = -1020.04348756 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 27( 8) --------------------------------------- + + + POTLOK: cpu time 0.2802: real time 0.2954 + SETDIJ: cpu time 3.7233: real time 3.7252 + EDDAV: cpu time 28.3332: real time 28.3533 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0770: real time 0.0770 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.4158: real time 32.4530 + + eigenvalue-minimisations : 3680 + total energy-change (2. order) :-0.4898358E-03 (-0.7344347E-03) + number of electron 762.0000096 magnetization 0.0000000 + augmentation part -16.4717243 magnetization -0.1868355 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55084.32600561 + -Hartree energ DENC = -10739.07023920 + -exchange EXHF = 2069.23602052 + -V(xc)+E(xc) XCENC = 1528.27703849 + PAW double counting = 61103.48093011 -60494.22407563 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4697.53060408 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.04397740 eV + + energy without entropy = -1020.04397740 energy(sigma->0) = -1020.04397740 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 27( 9) --------------------------------------- + + + POTLOK: cpu time 0.2804: real time 0.2964 + SETDIJ: cpu time 3.6978: real time 3.6997 + EDDAV: cpu time 28.1081: real time 28.1280 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0767: real time 0.0767 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 32.1649: real time 32.2027 + + eigenvalue-minimisations : 3592 + total energy-change (2. order) :-0.2196245E-03 (-0.3206891E-03) + number of electron 762.0000096 magnetization 0.0000000 + augmentation part -16.4735695 magnetization -0.1862311 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55084.32600561 + -Hartree energ DENC = -10739.08122364 + -exchange EXHF = 2069.21540959 + -V(xc)+E(xc) XCENC = 1528.27524975 + PAW double counting = 61101.75659540 -60492.50673535 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4697.49044515 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.04419702 eV + + energy without entropy = -1020.04419702 energy(sigma->0) = -1020.04419702 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 27( 10) --------------------------------------- + + + POTLOK: cpu time 0.2803: real time 0.2964 + SETDIJ: cpu time 3.6963: real time 3.6977 + EDDAV: cpu time 28.3379: real time 28.3582 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0769: real time 0.0769 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.3936: real time 32.4313 + + eigenvalue-minimisations : 3688 + total energy-change (2. order) :-0.8981856E-04 (-0.1354884E-03) + number of electron 762.0000097 magnetization 0.0000000 + augmentation part -16.4732278 magnetization -0.1860142 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55084.32600561 + -Hartree energ DENC = -10739.13805367 + -exchange EXHF = 2069.23654879 + -V(xc)+E(xc) XCENC = 1528.27859287 + PAW double counting = 61100.86917671 -60491.62055694 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4697.45694698 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.04428684 eV + + energy without entropy = -1020.04428684 energy(sigma->0) = -1020.04428684 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 27( 11) --------------------------------------- + + + POTLOK: cpu time 0.2960: real time 0.2961 + SETDIJ: cpu time 3.6980: real time 3.6998 + EDDAV: cpu time 28.2611: real time 28.2793 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0782: real time 0.0782 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.3354: real time 32.3555 + + eigenvalue-minimisations : 3640 + total energy-change (2. order) :-0.4533231E-04 (-0.6107020E-04) + number of electron 762.0000097 magnetization 0.0000000 + augmentation part -16.4740277 magnetization -0.1859143 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55084.32600561 + -Hartree energ DENC = -10739.12641771 + -exchange EXHF = 2069.21878563 + -V(xc)+E(xc) XCENC = 1528.27644562 + PAW double counting = 61100.22773336 -60490.98069605 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4697.44713541 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.04433217 eV + + energy without entropy = -1020.04433217 energy(sigma->0) = -1020.04433217 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 27( 12) --------------------------------------- + + + POTLOK: cpu time 0.2823: real time 0.2955 + SETDIJ: cpu time 3.7020: real time 3.7038 + EDDAV: cpu time 28.1784: real time 28.1962 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0767: real time 0.0767 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.2415: real time 32.2743 + + eigenvalue-minimisations : 3560 + total energy-change (2. order) :-0.1908000E-04 (-0.2785296E-04) + number of electron 762.0000097 magnetization 0.0000000 + augmentation part -16.4739102 magnetization -0.1858942 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55084.32600561 + -Hartree energ DENC = -10739.14993045 + -exchange EXHF = 2069.23058112 + -V(xc)+E(xc) XCENC = 1528.27784848 + PAW double counting = 61099.97940417 -60490.73172773 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4697.43747923 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.04435125 eV + + energy without entropy = -1020.04435125 energy(sigma->0) = -1020.04435125 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 27( 13) --------------------------------------- + + + POTLOK: cpu time 0.2961: real time 0.2968 + SETDIJ: cpu time 3.7048: real time 3.7060 + EDDAV: cpu time 27.8279: real time 27.8469 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0764: real time 0.0764 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.9073: real time 31.9282 + + eigenvalue-minimisations : 3352 + total energy-change (2. order) :-0.1019346E-04 (-0.1369306E-04) + number of electron 762.0000097 magnetization 0.0000000 + augmentation part -16.4741167 magnetization -0.1858692 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55084.32600561 + -Hartree energ DENC = -10739.14682594 + -exchange EXHF = 2069.22346163 + -V(xc)+E(xc) XCENC = 1528.27709997 + PAW double counting = 61099.73427297 -60490.48631385 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4697.43300862 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.04436144 eV + + energy without entropy = -1020.04436144 energy(sigma->0) = -1020.04436144 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 27( 14) --------------------------------------- + + + POTLOK: cpu time 0.2792: real time 0.2970 + SETDIJ: cpu time 3.7044: real time 3.7057 + EDDAV: cpu time 27.4633: real time 27.4818 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0940: real time 0.0940 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.5432: real time 31.5809 + + eigenvalue-minimisations : 3056 + total energy-change (2. order) :-0.4734975E-05 (-0.6476792E-05) + number of electron 762.0000097 magnetization 0.0000000 + augmentation part -16.4741087 magnetization -0.1858290 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55084.32600561 + -Hartree energ DENC = -10739.14812940 + -exchange EXHF = 2069.22585619 + -V(xc)+E(xc) XCENC = 1528.27719435 + PAW double counting = 61099.65371749 -60490.40549742 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4697.43445978 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.04436618 eV + + energy without entropy = -1020.04436618 energy(sigma->0) = -1020.04436618 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 27( 15) --------------------------------------- + + + POTLOK: cpu time 0.2817: real time 0.2955 + SETDIJ: cpu time 3.6976: real time 3.6995 + EDDAV: cpu time 26.9578: real time 26.9766 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.0165: real time 31.0510 + + eigenvalue-minimisations : 2672 + total energy-change (2. order) :-0.2794154E-05 (-0.3330576E-05) + number of electron 762.0000097 magnetization 0.0000000 + augmentation part -16.4741237 magnetization -0.1858083 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55084.32600561 + -Hartree energ DENC = -10739.15213410 + -exchange EXHF = 2069.22569258 + -V(xc)+E(xc) XCENC = 1528.27722554 + PAW double counting = 61099.56335531 -60490.31473713 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4697.43072357 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.04436897 eV + + energy without entropy = -1020.04436897 energy(sigma->0) = -1020.04436897 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 27( 16) --------------------------------------- + + + POTLOK: cpu time 0.2814: real time 0.2963 + SETDIJ: cpu time 3.6997: real time 3.7016 + EDDAV: cpu time 26.3596: real time 26.3772 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.4192: real time 30.4537 + + eigenvalue-minimisations : 2280 + total energy-change (2. order) :-0.1523852E-05 (-0.1833421E-05) + number of electron 762.0000097 magnetization 0.0000000 + augmentation part -16.4741183 magnetization -0.1857878 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55084.32600561 + -Hartree energ DENC = -10739.15180762 + -exchange EXHF = 2069.22533813 + -V(xc)+E(xc) XCENC = 1528.27715389 + PAW double counting = 61099.54421471 -60490.29549531 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4697.43072668 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.04437050 eV + + energy without entropy = -1020.04437050 energy(sigma->0) = -1020.04437050 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 27( 17) --------------------------------------- + + + POTLOK: cpu time 0.2798: real time 0.2936 + SETDIJ: cpu time 3.7045: real time 3.7058 + EDDAV: cpu time 25.5685: real time 25.5858 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0767: real time 0.0767 + MIXING: cpu time 0.0009: real time 0.0009 + 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see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 27( 18) --------------------------------------- + + + POTLOK: cpu time 0.2963: real time 0.2965 + SETDIJ: cpu time 3.6995: real time 3.7014 + EDDAV: cpu time 25.4751: real time 25.4930 + DOS: cpu time 0.0012: real time 0.0012 + -------------------------------------------- + LOOP: cpu time 29.4721: real time 29.4921 + + eigenvalue-minimisations : 1552 + total energy-change (2. order) :-0.9971836E-06 (-0.7614363E-06) + number of electron 762.0000097 magnetization 0.0000000 + augmentation part -16.4741210 magnetization -0.1857716 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55084.32600561 + -Hartree energ DENC = -10739.15444294 + -exchange EXHF = 2069.22562179 + -V(xc)+E(xc) XCENC = 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-0.089757 -0.092829 0.147498 + ----------------------------------------------------------------------------------- + total drift: -0.051876 -0.047431 -0.008040 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -1020.04437265 eV + + energy without entropy= -1020.04437265 energy(sigma->0) = -1020.04437265 + + d Force = 0.2797451E+00[-0.681E-02, 0.566E+00] d Energy = 0.2819412E+00-0.220E-02 + d Force = 0.3677710E+02[ 0.311E+02, 0.425E+02] d Ewald = 0.3679285E+02-0.157E-01 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9833: real time 3.9851 + + +-------------------------------------------------------------------------------------------------------- + + + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0274: real time 0.0914 + FEWALD: cpu time 0.0043: real time 0.0043 + + real space projection operators: + total allocation : 64573.19 KBytes + max/ min on nodes : 4812.69 3684.38 + + ORTHCH: cpu time 0.2139: real time 0.2139 + LOOP+: cpu time 633.6896: real time 634.3692 + + +--------------------------------------- Ionic step 28 ------------------------------------------- + + + + +--------------------------------------- Iteration 28( 1) --------------------------------------- + + + POTLOK: cpu time 0.2677: real time 0.2681 + SETDIJ: cpu time 3.7054: real time 3.7068 + EDDAV: cpu time 26.0426: real time 26.0588 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 30.0956: real time 30.1137 + + eigenvalue-minimisations : 1976 + total energy-change (2. order) : 0.8631448E+00 (-0.6569874E+01) + number of electron 762.0000087 magnetization -0.0000001 + augmentation part -16.5100902 magnetization -0.1820683 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.93201471 + -Hartree energ DENC = -10731.80687788 + -exchange EXHF = 2069.01172198 + -V(xc)+E(xc) XCENC = 1528.18661662 + PAW double counting = 61099.49331661 -60490.24450739 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.00244007 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.18122684 eV + + energy without entropy = -1019.18122684 energy(sigma->0) = -1019.18122684 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 28( 2) --------------------------------------- + + + POTLOK: cpu time 0.2787: real time 0.2968 + SETDIJ: cpu time 3.6994: real time 3.7007 + EDDAV: cpu time 27.4191: real time 27.4371 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.4770: real time 31.5143 + + eigenvalue-minimisations : 3056 + total energy-change (2. order) :-0.1099784E+01 (-0.5399467E+00) + number of electron 762.0000082 magnetization -0.0000000 + augmentation part -16.4962726 magnetization -0.1788419 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.93201471 + -Hartree energ DENC = -10729.92348406 + -exchange EXHF = 2068.93999008 + -V(xc)+E(xc) XCENC = 1528.11057347 + PAW double counting = 61101.77503020 -60492.45336250 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4697.91070108 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.28101060 eV + + energy without entropy = -1020.28101060 energy(sigma->0) = -1020.28101060 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 28( 3) --------------------------------------- + + + POTLOK: cpu time 0.2835: real time 0.2958 + SETDIJ: cpu time 3.7279: real time 3.7298 + EDDAV: cpu time 27.7598: real time 27.7787 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0769: real time 0.0769 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.8502: real time 31.8833 + + eigenvalue-minimisations : 3304 + total energy-change (2. order) :-0.9070756E-01 (-0.5252390E-01) + number of electron 762.0000078 magnetization -0.0000001 + augmentation part -16.4655158 magnetization -0.1710061 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.93201471 + -Hartree energ DENC = -10730.58450046 + -exchange EXHF = 2069.31376996 + -V(xc)+E(xc) XCENC = 1528.17693538 + PAW double counting = 61091.17029841 -60481.82399066 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4697.80517407 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.37171816 eV + + energy without entropy = -1020.37171816 energy(sigma->0) = -1020.37171816 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 28( 4) --------------------------------------- + + + POTLOK: cpu time 0.2792: real time 0.2965 + SETDIJ: cpu time 3.6975: real time 3.6994 + EDDAV: cpu time 27.9569: real time 27.9777 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0798: real time 0.0798 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.0156: real time 32.0556 + + eigenvalue-minimisations : 3448 + total energy-change (2. order) : 0.6688688E-02 (-0.1287302E-01) + number of electron 762.0000076 magnetization -0.0000001 + augmentation part -16.4616269 magnetization -0.1649912 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.93201471 + -Hartree energ DENC = -10730.75537738 + -exchange EXHF = 2069.11774634 + -V(xc)+E(xc) XCENC = 1528.17704991 + PAW double counting = 61081.56138655 -60472.27053711 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4697.37624108 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.36502947 eV + + energy without entropy = -1020.36502947 energy(sigma->0) = -1020.36502947 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 28( 5) --------------------------------------- + + + POTLOK: cpu time 0.2788: real time 0.2951 + SETDIJ: cpu time 3.7298: real time 3.7317 + EDDAV: cpu time 27.8412: real time 27.8592 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.9299: real time 31.9661 + + eigenvalue-minimisations : 3280 + total energy-change (2. order) :-0.2372611E-02 (-0.5678367E-02) + number of electron 762.0000075 magnetization -0.0000001 + augmentation part -16.4673031 magnetization -0.1634071 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.93201471 + -Hartree energ DENC = -10730.86814431 + -exchange EXHF = 2069.09986777 + -V(xc)+E(xc) XCENC = 1528.17447786 + PAW double counting = 61076.13382767 -60466.89045701 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4697.19791735 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.36740208 eV + + energy without entropy = -1020.36740208 energy(sigma->0) = -1020.36740208 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 28( 6) --------------------------------------- + + + POTLOK: cpu time 0.2954: real time 0.2954 + SETDIJ: cpu time 3.7070: real time 3.7089 + EDDAV: cpu time 28.2395: real time 28.2584 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0767: real time 0.0767 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.3207: real time 32.3415 + + eigenvalue-minimisations : 3624 + total energy-change (2. order) :-0.4689674E-03 (-0.1891443E-02) + number of electron 762.0000074 magnetization -0.0000001 + augmentation part -16.4676106 magnetization -0.1618763 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.93201471 + -Hartree energ DENC = -10731.11102590 + -exchange EXHF = 2069.15211592 + -V(xc)+E(xc) XCENC = 1528.18676739 + PAW double counting = 61072.22373852 -60462.99107072 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4697.00933956 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.36787105 eV + + energy without entropy = -1020.36787105 energy(sigma->0) = -1020.36787105 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 28( 7) --------------------------------------- + + + POTLOK: cpu time 0.2830: real time 0.2955 + SETDIJ: cpu time 3.7007: real time 3.7027 + EDDAV: cpu time 28.1311: real time 28.1502 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.1948: real time 32.2284 + + eigenvalue-minimisations : 3520 + total energy-change (2. order) :-0.5161233E-03 (-0.8706200E-03) + number of electron 762.0000074 magnetization -0.0000001 + augmentation part -16.4688053 magnetization -0.1609269 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.93201471 + -Hartree energ DENC = -10731.13375844 + -exchange EXHF = 2069.12669366 + -V(xc)+E(xc) XCENC = 1528.18864985 + PAW double counting = 61070.06051004 -60460.83788472 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.95354087 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.36838718 eV + + energy without entropy = -1020.36838718 energy(sigma->0) = -1020.36838718 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 28( 8) --------------------------------------- + + + POTLOK: cpu time 0.2797: real time 0.2953 + SETDIJ: cpu time 3.6970: real time 3.6983 + EDDAV: cpu time 28.3065: real time 28.3275 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.3629: real time 32.4009 + + eigenvalue-minimisations : 3688 + total energy-change (2. order) :-0.2209813E-03 (-0.2922729E-03) + number of electron 762.0000074 magnetization -0.0000001 + augmentation part -16.4681108 magnetization -0.1602158 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.93201471 + -Hartree energ DENC = -10731.15248304 + -exchange EXHF = 2069.13107931 + -V(xc)+E(xc) XCENC = 1528.18983463 + PAW double counting = 61068.58741592 -60459.37002924 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.93536902 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.36860816 eV + + energy without entropy = -1020.36860816 energy(sigma->0) = -1020.36860816 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 28( 9) --------------------------------------- + + + POTLOK: cpu time 0.2791: real time 0.2952 + SETDIJ: cpu time 3.6950: real time 3.6969 + EDDAV: cpu time 28.1363: real time 28.1561 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0770: real time 0.0770 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.1896: real time 32.2275 + + eigenvalue-minimisations : 3600 + total energy-change (2. order) :-0.9179760E-04 (-0.1406401E-03) + number of electron 762.0000073 magnetization -0.0000001 + augmentation part -16.4686614 magnetization -0.1598708 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.93201471 + -Hartree energ DENC = -10731.15113513 + -exchange EXHF = 2069.12504546 + -V(xc)+E(xc) XCENC = 1528.18925212 + PAW double counting = 61067.77492444 -60458.56310686 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.92462327 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.36869995 eV + + energy without entropy = -1020.36869995 energy(sigma->0) = -1020.36869995 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 28( 10) --------------------------------------- + + + POTLOK: cpu time 0.2805: real time 0.2948 + SETDIJ: cpu time 3.7019: real time 3.7036 + EDDAV: cpu time 28.2423: real time 28.2622 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0779: real time 0.0779 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.3047: real time 32.3405 + + eigenvalue-minimisations : 3648 + total energy-change (2. order) :-0.4831726E-04 (-0.5679655E-04) + number of electron 762.0000073 magnetization -0.0000001 + augmentation part -16.4685275 magnetization -0.1596356 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.93201471 + -Hartree energ DENC = -10731.17643264 + -exchange EXHF = 2069.13204318 + -V(xc)+E(xc) XCENC = 1528.19042603 + PAW double counting = 61067.26618142 -60458.05660481 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.90530473 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.36874827 eV + + energy without entropy = -1020.36874827 energy(sigma->0) = -1020.36874827 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 28( 11) --------------------------------------- + + + POTLOK: cpu time 0.2933: real time 0.2939 + SETDIJ: cpu time 3.7083: real time 3.7097 + EDDAV: cpu time 28.2871: real time 28.3091 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0768: real time 0.0768 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.3676: real time 32.3916 + + eigenvalue-minimisations : 3640 + total energy-change (2. order) :-0.2579159E-04 (-0.2797667E-04) + number of electron 762.0000073 magnetization -0.0000001 + augmentation part -16.4688352 magnetization -0.1594362 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.93201471 + -Hartree energ DENC = -10731.18058975 + -exchange EXHF = 2069.12801858 + -V(xc)+E(xc) XCENC = 1528.19025101 + PAW double counting = 61066.96594534 -60457.75813647 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.89520607 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.36877406 eV + + energy without entropy = -1020.36877406 energy(sigma->0) = -1020.36877406 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 28( 12) --------------------------------------- + + + POTLOK: cpu time 0.2867: real time 0.3032 + SETDIJ: cpu time 3.6990: real time 3.7008 + EDDAV: cpu time 27.9921: real time 28.0120 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0769: real time 0.0769 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.0569: real time 32.0951 + + eigenvalue-minimisations : 3488 + total energy-change (2. order) :-0.1446691E-04 (-0.1380949E-04) + number of electron 762.0000073 magnetization -0.0000001 + augmentation part -16.4688669 magnetization -0.1593189 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.93201471 + -Hartree energ DENC = -10731.18875338 + -exchange EXHF = 2069.12970005 + -V(xc)+E(xc) XCENC = 1528.19051249 + PAW double counting = 61066.78964383 -60457.58235294 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.88848187 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.36878853 eV + + energy without entropy = -1020.36878853 energy(sigma->0) = -1020.36878853 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 28( 13) --------------------------------------- + + + POTLOK: cpu time 0.3032: real time 0.3033 + SETDIJ: cpu time 3.7063: real time 3.7082 + EDDAV: cpu time 27.7113: real time 27.7299 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0768: real time 0.0768 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.7997: real time 31.8203 + + eigenvalue-minimisations : 3240 + total energy-change (2. order) :-0.9937953E-05 (-0.7819551E-05) + number of electron 762.0000073 magnetization -0.0000001 + augmentation part -16.4689478 magnetization -0.1591612 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.93201471 + -Hartree energ DENC = -10731.19039488 + -exchange EXHF = 2069.12832029 + -V(xc)+E(xc) XCENC = 1528.19045111 + PAW double counting = 61066.67296212 -60457.46586000 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.88522041 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.36879847 eV + + energy without entropy = -1020.36879847 energy(sigma->0) = -1020.36879847 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 28( 14) --------------------------------------- + + + POTLOK: cpu time 0.2780: real time 0.2939 + SETDIJ: cpu time 3.7087: real time 3.7104 + EDDAV: cpu time 27.3060: real time 27.3235 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.3724: real time 31.4074 + + eigenvalue-minimisations : 2920 + total energy-change (2. order) :-0.6965748E-05 (-0.5023942E-05) + number of electron 762.0000073 magnetization -0.0000001 + augmentation part -16.4689123 magnetization -0.1590544 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.93201471 + -Hartree energ DENC = -10731.19327116 + -exchange EXHF = 2069.12889388 + -V(xc)+E(xc) XCENC = 1528.19052164 + PAW double counting = 61066.61251151 -60457.40542166 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.88298294 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.36880543 eV + + energy without entropy = -1020.36880543 energy(sigma->0) = -1020.36880543 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 28( 15) --------------------------------------- + + + POTLOK: cpu time 0.2806: real time 0.2955 + SETDIJ: cpu time 3.6925: real time 3.6943 + EDDAV: cpu time 26.8609: real time 26.8799 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.9129: real time 30.9485 + + eigenvalue-minimisations : 2576 + total energy-change (2. order) :-0.5514142E-05 (-0.3529919E-05) + number of electron 762.0000073 magnetization -0.0000001 + augmentation part -16.4688828 magnetization -0.1589540 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.93201471 + -Hartree energ DENC = -10731.19640073 + -exchange EXHF = 2069.12871082 + -V(xc)+E(xc) XCENC = 1528.19057100 + PAW double counting = 61066.56929534 -60457.36225799 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.87967269 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.36881095 eV + + energy without entropy = -1020.36881095 energy(sigma->0) = -1020.36881095 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 28( 16) --------------------------------------- + + + POTLOK: cpu time 0.2784: real time 0.2956 + SETDIJ: cpu time 3.7077: real time 3.7095 + EDDAV: cpu time 25.7728: real time 25.7916 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0778: real time 0.0779 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.8386: real time 29.8764 + + eigenvalue-minimisations : 1808 + total energy-change (2. order) :-0.4434679E-05 (-0.2503780E-05) + number of electron 762.0000073 magnetization -0.0000001 + augmentation part -16.4688896 magnetization -0.1588816 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.93201471 + -Hartree energ DENC = -10731.19832621 + -exchange EXHF = 2069.12851138 + -V(xc)+E(xc) XCENC = 1528.19058298 + PAW double counting = 61066.55231083 -60457.34534307 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.87749458 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.36881538 eV + + energy without entropy = -1020.36881538 energy(sigma->0) = -1020.36881538 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 28( 17) --------------------------------------- + + + POTLOK: cpu time 0.2796: real time 0.2954 + SETDIJ: cpu time 3.6999: real time 3.7019 + EDDAV: cpu time 25.5306: real time 25.5491 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0776: real time 0.0781 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.5900: real time 29.6267 + + eigenvalue-minimisations : 1616 + total energy-change (2. order) :-0.3753752E-05 (-0.2030403E-05) + number of electron 762.0000073 magnetization -0.0000001 + augmentation part -16.4688575 magnetization -0.1588082 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.93201471 + -Hartree energ DENC = -10731.20009189 + -exchange EXHF = 2069.12857641 + -V(xc)+E(xc) XCENC = 1528.19064839 + PAW double counting = 61066.54405232 -60457.33709677 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.87585089 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.36881914 eV + + energy without entropy = -1020.36881914 energy(sigma->0) = -1020.36881914 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 28( 18) --------------------------------------- + + + POTLOK: cpu time 0.2954: real time 0.2956 + SETDIJ: cpu time 3.6985: real time 3.7003 + EDDAV: cpu time 25.7225: real time 25.7398 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0770: real time 0.0770 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.7954: real time 29.8146 + + eigenvalue-minimisations : 1744 + total energy-change (2. order) :-0.3259052E-05 (-0.1827616E-05) + number of electron 762.0000073 magnetization -0.0000001 + augmentation part -16.4688286 magnetization -0.1587400 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.93201471 + -Hartree energ DENC = -10731.20183215 + -exchange EXHF = 2069.12859932 + -V(xc)+E(xc) XCENC = 1528.19070938 + PAW double counting = 61066.54104517 -60457.33415377 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.87413363 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.36882240 eV + + energy without entropy = -1020.36882240 energy(sigma->0) = -1020.36882240 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 28( 19) --------------------------------------- + + + POTLOK: cpu time 0.2804: real time 0.2945 + SETDIJ: cpu time 3.7034: real time 3.7048 + EDDAV: cpu time 25.7685: real time 25.7873 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0768: real time 0.0768 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.8312: real time 29.8655 + + eigenvalue-minimisations : 1744 + total energy-change (2. order) :-0.2916933E-05 (-0.1616979E-05) + number of electron 762.0000073 magnetization -0.0000001 + augmentation part -16.4688126 magnetization -0.1586935 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.93201471 + -Hartree energ DENC = -10731.20338916 + -exchange EXHF = 2069.12852319 + -V(xc)+E(xc) XCENC = 1528.19074799 + PAW double counting = 61066.54078221 -60457.33399990 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.87243293 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.36882531 eV + + energy without entropy = -1020.36882531 energy(sigma->0) = -1020.36882531 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 28( 20) --------------------------------------- + + + POTLOK: cpu time 0.2796: real time 0.2968 + SETDIJ: cpu time 3.7310: real time 3.7324 + EDDAV: cpu time 25.2936: real time 25.3109 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0765: real time 0.0765 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.3829: real time 29.4189 + + eigenvalue-minimisations : 1472 + total energy-change (2. order) :-0.2563715E-05 (-0.1323368E-05) + number of electron 762.0000073 magnetization -0.0000001 + augmentation part -16.4688202 magnetization -0.1586561 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.93201471 + -Hartree energ DENC = -10731.20440426 + -exchange EXHF = 2069.12838259 + -V(xc)+E(xc) XCENC = 1528.19075533 + PAW double counting = 61066.54246653 -60457.33576089 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.87121046 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.36882788 eV + + energy without entropy = -1020.36882788 energy(sigma->0) = -1020.36882788 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 28( 21) --------------------------------------- + + + POTLOK: cpu time 0.2799: real time 0.2964 + SETDIJ: cpu time 3.7201: real time 3.7219 + EDDAV: cpu time 25.3719: real time 25.3875 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0770: real time 0.0771 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.4511: real time 29.4850 + + eigenvalue-minimisations : 1472 + total energy-change (2. order) :-0.2287892E-05 (-0.1182587E-05) + number of electron 762.0000073 magnetization -0.0000001 + augmentation part -16.4688042 magnetization -0.1586111 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.93201471 + -Hartree energ DENC = -10731.20532835 + -exchange EXHF = 2069.12841747 + -V(xc)+E(xc) XCENC = 1528.19079206 + PAW double counting = 61066.54552992 -60457.33884275 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.87034181 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.36883016 eV + + energy without entropy = -1020.36883016 energy(sigma->0) = -1020.36883016 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 28( 22) --------------------------------------- + + + POTLOK: cpu time 0.2802: real time 0.2965 + SETDIJ: cpu time 3.7017: real time 3.7036 + EDDAV: cpu time 25.3485: real time 25.3659 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0779: real time 0.0784 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.4103: real time 29.4463 + + eigenvalue-minimisations : 1496 + total energy-change (2. order) :-0.2077395E-05 (-0.1097535E-05) + number of electron 762.0000073 magnetization -0.0000001 + augmentation part -16.4687841 magnetization -0.1585676 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.93201471 + -Hartree energ DENC = -10731.20628680 + -exchange EXHF = 2069.12844425 + -V(xc)+E(xc) XCENC = 1528.19082801 + PAW double counting = 61066.54823763 -60457.34158947 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.86940916 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.36883224 eV + + energy without entropy = -1020.36883224 energy(sigma->0) = -1020.36883224 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 28( 23) --------------------------------------- + + + POTLOK: cpu time 0.2960: real time 0.2961 + SETDIJ: cpu time 3.7093: real time 3.7110 + EDDAV: cpu time 25.3811: real time 25.3973 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0783: real time 0.0783 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.4670: real time 29.4850 + + eigenvalue-minimisations : 1512 + total energy-change (2. order) :-0.1887834E-05 (-0.1034251E-05) + number of electron 762.0000073 magnetization -0.0000001 + augmentation part -16.4687670 magnetization -0.1585355 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.93201471 + -Hartree energ DENC = -10731.20728359 + -exchange EXHF = 2069.12844214 + -V(xc)+E(xc) XCENC = 1528.19085999 + PAW double counting = 61066.55091518 -60457.34434904 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.86836209 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.36883413 eV + + energy without entropy = -1020.36883413 energy(sigma->0) = -1020.36883413 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 28( 24) --------------------------------------- + + + POTLOK: cpu time 0.2811: real time 0.2954 + SETDIJ: cpu time 3.7279: real time 3.7297 + EDDAV: cpu time 25.2898: real time 25.3070 + DOS: cpu time 0.0013: real time 0.0012 + CHARGE: cpu time 0.0769: real time 0.0769 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.3780: real time 29.4112 + + eigenvalue-minimisations : 1400 + total energy-change (2. order) :-0.1766031E-05 (-0.9369867E-06) + number of electron 762.0000073 magnetization -0.0000001 + augmentation part -16.4687783 magnetization -0.1585119 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.93201471 + -Hartree energ DENC = -10731.20806696 + -exchange EXHF = 2069.12836784 + -V(xc)+E(xc) XCENC = 1528.19086920 + PAW double counting = 61066.55359566 -60457.34710655 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.86743839 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.36883590 eV + + energy without entropy = -1020.36883590 energy(sigma->0) = -1020.36883590 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 28( 25) --------------------------------------- + + + POTLOK: cpu time 0.2954: real time 0.2963 + SETDIJ: cpu time 3.7114: real time 3.7128 + EDDAV: cpu time 25.2662: real time 25.2856 + DOS: cpu time 0.0088: real time 0.0090 + CHARGE: cpu time 0.0851: real time 0.0858 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.3693: real time 29.3918 + + eigenvalue-minimisations : 1320 + total energy-change (2. order) :-0.1610347E-05 (-0.8336713E-06) + number of electron 762.0000073 magnetization -0.0000001 + augmentation part -16.4687779 magnetization -0.1584884 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.93201471 + -Hartree energ DENC = -10731.20856131 + -exchange EXHF = 2069.12834527 + -V(xc)+E(xc) XCENC = 1528.19087952 + PAW double counting = 61066.55668051 -60457.35020268 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.86692211 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.36883751 eV + + energy without entropy = -1020.36883751 energy(sigma->0) = -1020.36883751 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 28( 26) --------------------------------------- + + + POTLOK: cpu time 0.2959: real time 0.3102 + SETDIJ: cpu time 3.7607: real time 3.7627 + EDDAV: cpu time 25.1842: real time 25.1999 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.3194: real time 29.3514 + + eigenvalue-minimisations : 1336 + total energy-change (2. order) :-0.1506276E-05 (-0.7772511E-06) + number of electron 762.0000073 magnetization -0.0000001 + augmentation part -16.4687659 magnetization -0.1584563 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.93201471 + -Hartree energ DENC = -10731.20905042 + -exchange EXHF = 2069.12836084 + -V(xc)+E(xc) XCENC = 1528.19089733 + PAW double counting = 61066.55889984 -60457.35242061 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.86646928 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.36883901 eV + + energy without entropy = -1020.36883901 energy(sigma->0) = -1020.36883901 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 28( 27) --------------------------------------- + + + POTLOK: cpu time 0.2798: real time 0.2942 + SETDIJ: cpu time 3.7029: real time 3.7049 + EDDAV: cpu time 25.3040: real time 25.3231 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.3655: real time 29.4009 + + eigenvalue-minimisations : 1440 + total energy-change (2. order) :-0.1412067E-05 (-0.7664954E-06) + number of electron 762.0000073 magnetization -0.0000001 + augmentation part -16.4687370 magnetization -0.1584276 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.93201471 + -Hartree energ DENC = -10731.20963682 + -exchange EXHF = 2069.12840158 + -V(xc)+E(xc) XCENC = 1528.19092200 + PAW double counting = 61066.56122534 -60457.35478314 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.86591267 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.36884042 eV + + energy without entropy = -1020.36884042 energy(sigma->0) = -1020.36884042 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 28( 28) --------------------------------------- + + + POTLOK: cpu time 0.2807: real time 0.2966 + SETDIJ: cpu time 3.7125: real time 3.7145 + EDDAV: cpu time 25.2920: real time 25.3088 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0787: real time 0.0787 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.3661: real time 29.4008 + + eigenvalue-minimisations : 1424 + total energy-change (2. order) :-0.1323093E-05 (-0.7383074E-06) + number of electron 762.0000073 magnetization -0.0000001 + augmentation part -16.4687330 magnetization -0.1584131 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.93201471 + -Hartree energ DENC = -10731.21026786 + -exchange EXHF = 2069.12839145 + -V(xc)+E(xc) XCENC = 1528.19093615 + PAW double counting = 61066.56360836 -60457.35725067 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.86520249 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.36884175 eV + + energy without entropy = -1020.36884175 energy(sigma->0) = -1020.36884175 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 28( 29) --------------------------------------- + + + POTLOK: cpu time 0.2953: real time 0.2955 + SETDIJ: cpu time 3.7231: real time 3.7250 + EDDAV: cpu time 24.9769: real time 24.9923 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0773: real time 0.0773 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.0748: real time 29.0923 + + eigenvalue-minimisations : 1208 + total energy-change (2. order) :-0.1269473E-05 (-0.6665116E-06) + number of electron 762.0000073 magnetization -0.0000001 + augmentation part -16.4687472 magnetization -0.1584010 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.93201471 + -Hartree energ DENC = -10731.21067482 + -exchange EXHF = 2069.12831354 + -V(xc)+E(xc) XCENC = 1528.19093384 + PAW double counting = 61066.56547792 -60457.35917466 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.86466213 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.36884302 eV + + energy without entropy = -1020.36884302 energy(sigma->0) = -1020.36884302 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 28( 30) --------------------------------------- + + + POTLOK: cpu time 0.2938: real time 0.2939 + SETDIJ: cpu time 3.6979: real time 3.6996 + EDDAV: cpu time 25.0799: real time 25.0969 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0770: real time 0.0770 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 29.1505: real time 29.1694 + + eigenvalue-minimisations : 1280 + total energy-change (2. order) :-0.1177164E-05 (-0.6151259E-06) + number of electron 762.0000073 magnetization -0.0000001 + augmentation part -16.4687528 magnetization -0.1583842 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.93201471 + -Hartree energ DENC = -10731.21090253 + -exchange EXHF = 2069.12831528 + -V(xc)+E(xc) XCENC = 1528.19094008 + PAW double counting = 61066.56698616 -60457.36067055 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.86445594 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.36884419 eV + + energy without entropy = -1020.36884419 energy(sigma->0) = -1020.36884419 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 28( 31) --------------------------------------- + + + POTLOK: cpu time 0.2807: real time 0.2964 + SETDIJ: cpu time 3.7323: real time 3.7336 + EDDAV: cpu time 25.0239: real time 25.0402 + DOS: cpu time 0.0013: real time 0.0012 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.1169: real time 29.1502 + + eigenvalue-minimisations : 1232 + total energy-change (2. order) :-0.1145310E-05 (-0.5937879E-06) + number of electron 762.0000073 magnetization -0.0000001 + augmentation part -16.4687386 magnetization -0.1583584 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.93201471 + -Hartree energ DENC = -10731.21107055 + -exchange EXHF = 2069.12832995 + -V(xc)+E(xc) XCENC = 1528.19095302 + PAW double counting = 61066.56848718 -60457.36215190 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.86433633 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.36884534 eV + + energy without entropy = -1020.36884534 energy(sigma->0) = -1020.36884534 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 28( 32) --------------------------------------- + + + POTLOK: cpu time 0.2946: real time 0.2952 + SETDIJ: cpu time 3.7006: real time 3.7019 + EDDAV: cpu time 25.2196: real time 25.2380 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.2936: real time 29.3139 + + eigenvalue-minimisations : 1400 + total energy-change (2. order) :-0.1086388E-05 (-0.5952987E-06) + number of electron 762.0000073 magnetization -0.0000001 + augmentation part -16.4687137 magnetization -0.1583349 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.93201471 + -Hartree energ DENC = -10731.21141566 + -exchange EXHF = 2069.12837635 + -V(xc)+E(xc) XCENC = 1528.19097062 + PAW double counting = 61066.56954081 -60457.36323479 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.86402704 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.36884643 eV + + energy without entropy = -1020.36884643 energy(sigma->0) = -1020.36884643 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 28( 33) --------------------------------------- + + + POTLOK: cpu time 0.2785: real time 0.2961 + SETDIJ: cpu time 3.7018: real time 3.7035 + EDDAV: cpu time 25.1903: real time 25.2077 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0768: real time 0.0768 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.2494: real time 29.2862 + + eigenvalue-minimisations : 1392 + total energy-change (2. order) :-0.1035948E-05 (-0.5905037E-06) + number of electron 762.0000073 magnetization -0.0000001 + augmentation part -16.4687100 magnetization -0.1583265 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.93201471 + -Hartree energ DENC = -10731.21184537 + -exchange EXHF = 2069.12838308 + -V(xc)+E(xc) XCENC = 1528.19098197 + PAW double counting = 61066.57124566 -60457.36501614 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.86353995 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.36884746 eV + + energy without entropy = -1020.36884746 energy(sigma->0) = -1020.36884746 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 28( 34) --------------------------------------- + + + POTLOK: cpu time 0.2802: real time 0.2965 + SETDIJ: cpu time 3.7015: real time 3.7034 + EDDAV: cpu time 24.9043: real time 24.9214 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0767: real time 0.0767 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 28.9647: real time 29.0000 + + eigenvalue-minimisations : 1168 + total energy-change (2. order) :-0.1013637E-05 (-0.5342470E-06) + number of electron 762.0000073 magnetization -0.0000001 + augmentation part -16.4687272 magnetization -0.1583209 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.93201471 + -Hartree energ DENC = -10731.21209075 + -exchange EXHF = 2069.12829563 + -V(xc)+E(xc) XCENC = 1528.19097155 + PAW double counting = 61066.57227815 -60457.36609507 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.86315127 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.36884847 eV + + energy without entropy = -1020.36884847 energy(sigma->0) = -1020.36884847 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 28( 35) --------------------------------------- + + + POTLOK: cpu time 0.2965: real time 0.2966 + SETDIJ: cpu time 3.7284: real time 3.7301 + EDDAV: cpu time 25.0077: real time 25.0251 + DOS: cpu time 0.0012: real time 0.0012 + -------------------------------------------- + LOOP: cpu time 29.0339: real time 29.0530 + + eigenvalue-minimisations : 1232 + total energy-change (2. order) :-0.9421433E-06 (-0.4957891E-06) + number of electron 762.0000073 magnetization -0.0000001 + augmentation part -16.4687272 magnetization -0.1583209 + + 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6.79042 6.83130 0.085274 -0.191588 -0.342576 + 4.03513 9.42916 6.69581 0.027694 -0.024084 0.004513 + 1.31819 4.09012 9.42678 0.007164 -0.113653 -0.089355 + 4.03842 6.73173 9.55128 0.045501 0.050073 -0.436477 + 6.75987 9.45684 9.33611 -0.046339 -0.112767 0.032275 + 1.39701 9.44862 9.38850 -0.090665 0.015639 0.037747 + ----------------------------------------------------------------------------------- + total drift: -0.036511 -0.044339 -0.054952 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -1020.36884942 eV + + energy without entropy= -1020.36884942 energy(sigma->0) = -1020.36884942 + + d Force = 0.3245950E+00[ 0.219E+00, 0.430E+00] d Energy = 0.3244768E+00 0.118E-03 + d Force = 0.8605135E+01[ 0.696E+01, 0.103E+02] d Ewald = 0.8606009E+01-0.874E-03 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9673: real time 3.9696 + + +-------------------------------------------------------------------------------------------------------- + + + Conjugate gradient step on ions: + trial-energy change: -0.324477 1 .order -0.324595 -0.430078 -0.219112 + (g-gl).g = 0.608E+00 g.g = 0.896E+00 gl.gl = 0.156E+01 + g(Force) = 0.896E+00 g(Stress)= 0.000E+00 ortho =-0.116E-01 + gamma = 0.38845 + trial = 0.48231 + opt step = 0.98324 (harmonic = 0.98324) maximal distance =0.04350452 + next E = -1020.482754 (d E = -0.43838) + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0337: real time 0.0737 + FEWALD: cpu time 0.0060: real time 0.0061 + + real space projection operators: + total allocation : 64570.94 KBytes + max/ min on nodes : 4817.06 3681.44 + + ORTHCH: cpu time 0.2130: real time 0.2137 + LOOP+: cpu time 1131.1310: real time 1132.3027 + + +--------------------------------------- Ionic step 29 ------------------------------------------- + + + + +--------------------------------------- Iteration 29( 1) --------------------------------------- + + + POTLOK: cpu time 0.2713: real time 0.2713 + SETDIJ: cpu time 3.7014: real time 3.7035 + EDDAV: cpu time 26.0625: real time 26.0809 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.1149: real time 30.1354 + + eigenvalue-minimisations : 2016 + total energy-change (2. order) : 0.1158123E+01 (-0.7098475E+01) + number of electron 762.0000052 magnetization -0.0000000 + augmentation part -16.5140761 magnetization -0.1545350 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.37622589 + -Hartree energ DENC = -10726.37723934 + -exchange EXHF = 2068.91256195 + -V(xc)+E(xc) XCENC = 1528.12408029 + PAW double counting = 61066.57421765 -60457.36798367 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.81309419 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.21072520 eV + + energy without entropy = -1019.21072520 energy(sigma->0) = -1019.21072520 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 29( 2) --------------------------------------- + + + POTLOK: cpu time 0.2797: real time 0.2961 + SETDIJ: cpu time 3.7022: real time 3.7041 + EDDAV: cpu time 27.3985: real time 27.4163 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.4603: real time 31.4964 + + eigenvalue-minimisations : 3024 + total energy-change (2. order) :-0.1177595E+01 (-0.5686638E+00) + number of electron 762.0000040 magnetization -0.0000001 + augmentation part -16.4875366 magnetization -0.1507377 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.37622589 + -Hartree energ DENC = -10724.22041457 + -exchange EXHF = 2068.85069241 + -V(xc)+E(xc) XCENC = 1528.04109267 + PAW double counting = 61074.51331240 -60465.21741299 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4698.09232223 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.38832020 eV + + energy without entropy = -1020.38832020 energy(sigma->0) = -1020.38832020 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 29( 3) --------------------------------------- + + + POTLOK: cpu time 0.2782: real time 0.2949 + SETDIJ: cpu time 3.7006: real time 3.7021 + EDDAV: cpu time 27.7283: real time 27.7473 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0768: real time 0.0768 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.7860: real time 31.8233 + + eigenvalue-minimisations : 3280 + total energy-change (2. order) :-0.9695726E-01 (-0.5690861E-01) + number of electron 762.0000032 magnetization -0.0000000 + augmentation part -16.4583147 magnetization -0.1419391 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.37622589 + -Hartree energ DENC = -10725.08733259 + -exchange EXHF = 2069.22064982 + -V(xc)+E(xc) XCENC = 1528.11005184 + PAW double counting = 61066.69695509 -60457.39511879 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4697.76721494 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.48527745 eV + + energy without entropy = -1020.48527745 energy(sigma->0) = -1020.48527745 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 29( 4) --------------------------------------- + + + POTLOK: cpu time 0.2813: real time 0.2964 + SETDIJ: cpu time 3.7006: real time 3.7026 + EDDAV: cpu time 28.0252: real time 28.0453 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.0856: real time 32.1229 + + eigenvalue-minimisations : 3464 + total energy-change (2. order) : 0.6703276E-02 (-0.1422550E-01) + number of electron 762.0000027 magnetization -0.0000001 + augmentation part -16.4564289 magnetization -0.1358533 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.37622589 + -Hartree energ DENC = -10725.42112636 + -exchange EXHF = 2069.04471569 + -V(xc)+E(xc) XCENC = 1528.11657047 + PAW double counting = 61058.48099423 -60449.24226259 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4697.19419773 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.47857418 eV + + energy without entropy = -1020.47857418 energy(sigma->0) = -1020.47857418 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 29( 5) --------------------------------------- + + + POTLOK: cpu time 0.2876: real time 0.3023 + SETDIJ: cpu time 3.6984: real time 3.7004 + EDDAV: cpu time 27.7217: real time 27.7406 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0773: real time 0.0773 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.7871: real time 31.8226 + + eigenvalue-minimisations : 3288 + total energy-change (2. order) :-0.2685109E-02 (-0.6250535E-02) + number of electron 762.0000025 magnetization -0.0000000 + augmentation part -16.4623640 magnetization -0.1348138 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.37622589 + -Hartree energ DENC = -10725.57131166 + -exchange EXHF = 2069.01994757 + -V(xc)+E(xc) XCENC = 1528.11527443 + PAW double counting = 61053.81029130 -60444.61687214 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.97532090 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.48125929 eV + + energy without entropy = -1020.48125929 energy(sigma->0) = -1020.48125929 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 29( 6) --------------------------------------- + + + POTLOK: cpu time 0.3024: real time 0.3026 + SETDIJ: cpu time 3.7024: real time 3.7041 + EDDAV: cpu time 28.1867: real time 28.2051 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0769: real time 0.0769 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.2706: real time 32.2909 + + eigenvalue-minimisations : 3616 + total energy-change (2. order) :-0.5254948E-03 (-0.2177789E-02) + number of electron 762.0000023 magnetization -0.0000000 + augmentation part -16.4631518 magnetization -0.1334164 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.37622589 + -Hartree energ DENC = -10725.76607932 + -exchange EXHF = 2069.05175640 + -V(xc)+E(xc) XCENC = 1528.12438690 + PAW double counting = 61050.30633141 -60441.12170982 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.81320246 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.48178478 eV + + energy without entropy = -1020.48178478 energy(sigma->0) = -1020.48178478 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 29( 7) --------------------------------------- + + + POTLOK: cpu time 0.2785: real time 0.2962 + SETDIJ: cpu time 3.7023: real time 3.7037 + EDDAV: cpu time 28.1458: real time 28.1643 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0767: real time 0.0775 + MIXING: cpu time 0.0010: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 32.2056: real time 32.2439 + + eigenvalue-minimisations : 3560 + total energy-change (2. order) :-0.6255483E-03 (-0.1019861E-02) + number of electron 762.0000022 magnetization -0.0000000 + augmentation part -16.4641317 magnetization -0.1322324 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.37622589 + -Hartree energ DENC = -10725.77251108 + -exchange EXHF = 2069.03229237 + -V(xc)+E(xc) XCENC = 1528.12670915 + PAW double counting = 61048.26724877 -60439.09046165 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.78242001 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.48241033 eV + + energy without entropy = -1020.48241033 energy(sigma->0) = -1020.48241033 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 29( 8) --------------------------------------- + + + POTLOK: cpu time 0.2797: real time 0.2954 + SETDIJ: cpu time 3.7013: real time 3.7033 + EDDAV: cpu time 28.1748: real time 28.1940 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.2356: real time 32.2726 + + eigenvalue-minimisations : 3640 + total energy-change (2. order) :-0.2797238E-03 (-0.3560009E-03) + number of electron 762.0000022 magnetization -0.0000000 + augmentation part -16.4625182 magnetization -0.1313128 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.37622589 + -Hartree energ DENC = -10725.76881032 + -exchange EXHF = 2069.03716650 + -V(xc)+E(xc) XCENC = 1528.12813976 + PAW double counting = 61046.84285731 -60437.67090757 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.78786784 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.48269005 eV + + energy without entropy = -1020.48269005 energy(sigma->0) = -1020.48269005 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 29( 9) --------------------------------------- + + + POTLOK: cpu time 0.2791: real time 0.2953 + SETDIJ: cpu time 3.6999: real time 3.7018 + EDDAV: cpu time 28.2939: real time 28.3132 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.3528: real time 32.3902 + + eigenvalue-minimisations : 3656 + total energy-change (2. order) :-0.1284156E-03 (-0.1786598E-03) + number of electron 762.0000021 magnetization -0.0000000 + augmentation part -16.4621683 magnetization -0.1307816 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.37622589 + -Hartree energ DENC = -10725.76384066 + -exchange EXHF = 2069.03162015 + -V(xc)+E(xc) XCENC = 1528.12768970 + PAW double counting = 61046.03753935 -60436.87335246 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.77920667 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.48281847 eV + + energy without entropy = -1020.48281847 energy(sigma->0) = -1020.48281847 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 29( 10) --------------------------------------- + + + POTLOK: cpu time 0.2803: real time 0.2949 + SETDIJ: cpu time 3.7025: real time 3.7044 + EDDAV: cpu time 28.1622: real time 28.1807 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0768: real time 0.0768 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.2239: real time 32.2589 + + eigenvalue-minimisations : 3592 + total energy-change (2. order) :-0.8211138E-04 (-0.8107292E-04) + number of electron 762.0000021 magnetization -0.0000000 + augmentation part -16.4619936 magnetization -0.1304335 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.37622589 + -Hartree energ DENC = -10725.78606555 + -exchange EXHF = 2069.03608286 + -V(xc)+E(xc) XCENC = 1528.12863789 + PAW double counting = 61045.54268705 -60436.38360491 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.75737003 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.48290058 eV + + energy without entropy = -1020.48290058 energy(sigma->0) = -1020.48290058 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 29( 11) --------------------------------------- + + + POTLOK: cpu time 0.2947: real time 0.2954 + SETDIJ: cpu time 3.7018: real time 3.7031 + EDDAV: cpu time 28.2808: real time 28.3004 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0785: real time 0.0785 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 32.3577: real time 32.3793 + + eigenvalue-minimisations : 3640 + total energy-change (2. order) :-0.4909313E-04 (-0.4344375E-04) + number of electron 762.0000021 magnetization -0.0000000 + augmentation part -16.4619719 magnetization -0.1301094 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.37622589 + -Hartree energ DENC = -10725.79536832 + -exchange EXHF = 2069.03432012 + -V(xc)+E(xc) XCENC = 1528.12906644 + PAW double counting = 61045.23266551 -60436.07700213 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.74336340 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.48294967 eV + + energy without entropy = -1020.48294967 energy(sigma->0) = -1020.48294967 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 29( 12) --------------------------------------- + + + POTLOK: cpu time 0.2799: real time 0.2950 + SETDIJ: cpu time 3.7049: real time 3.7067 + EDDAV: cpu time 28.0581: real time 28.0761 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.1227: real time 32.1577 + + eigenvalue-minimisations : 3480 + total energy-change (2. order) :-0.3465576E-04 (-0.2500838E-04) + number of electron 762.0000021 magnetization -0.0000000 + augmentation part -16.4619411 magnetization -0.1298133 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.37622589 + -Hartree energ DENC = -10725.80226959 + -exchange EXHF = 2069.03474001 + -V(xc)+E(xc) XCENC = 1528.12946756 + PAW double counting = 61045.04548821 -60435.89202202 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.73512061 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.48298433 eV + + energy without entropy = -1020.48298433 energy(sigma->0) = -1020.48298433 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 29( 13) --------------------------------------- + + + POTLOK: cpu time 0.2957: real time 0.2958 + SETDIJ: cpu time 3.7017: real time 3.7036 + EDDAV: cpu time 27.8953: real time 27.9154 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.9727: real time 31.9948 + + eigenvalue-minimisations : 3312 + total energy-change (2. order) :-0.2696845E-04 (-0.1753051E-04) + number of electron 762.0000021 magnetization -0.0000000 + augmentation part -16.4618058 magnetization -0.1295735 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.37622589 + -Hartree energ DENC = -10725.80584510 + -exchange EXHF = 2069.03394697 + -V(xc)+E(xc) XCENC = 1528.12964105 + PAW double counting = 61044.92813101 -60435.77605055 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.72956679 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.48301130 eV + + energy without entropy = -1020.48301130 energy(sigma->0) = -1020.48301130 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 29( 14) --------------------------------------- + + + POTLOK: cpu time 0.2794: real time 0.2963 + SETDIJ: cpu time 3.6992: real time 3.7009 + EDDAV: cpu time 27.8405: real time 27.8576 + DOS: cpu time 0.0015: real time 0.0017 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.8981: real time 31.9340 + + eigenvalue-minimisations : 3304 + total energy-change (2. order) :-0.2224935E-04 (-0.1401953E-04) + number of electron 762.0000021 magnetization -0.0000000 + augmentation part -16.4616990 magnetization -0.1293171 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.37622589 + -Hartree energ DENC = -10725.80996754 + -exchange EXHF = 2069.03426338 + -V(xc)+E(xc) XCENC = 1528.12984342 + PAW double counting = 61044.87377911 -60435.72281957 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.72486447 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.48303355 eV + + energy without entropy = -1020.48303355 energy(sigma->0) = -1020.48303355 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 29( 15) --------------------------------------- + + + POTLOK: cpu time 0.2807: real time 0.2958 + SETDIJ: cpu time 3.7012: real time 3.7030 + EDDAV: cpu time 27.3172: real time 27.3360 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0768: real time 0.0768 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.3781: real time 31.4139 + + eigenvalue-minimisations : 2960 + total energy-change (2. order) :-0.1952396E-04 (-0.1123625E-04) + number of electron 762.0000021 magnetization -0.0000000 + augmentation part -16.4616674 magnetization -0.1291466 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.37622589 + -Hartree energ DENC = -10725.81447548 + -exchange EXHF = 2069.03409240 + -V(xc)+E(xc) XCENC = 1528.12997080 + PAW double counting = 61044.84324844 -60435.69314821 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.71947313 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.48305307 eV + + energy without entropy = -1020.48305307 energy(sigma->0) = -1020.48305307 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 29( 16) --------------------------------------- + + + POTLOK: cpu time 0.2826: real time 0.2951 + SETDIJ: cpu time 3.7018: real time 3.7031 + EDDAV: cpu time 26.5594: real time 26.5771 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.6238: real time 30.6554 + + eigenvalue-minimisations : 2416 + total energy-change (2. order) :-0.1709428E-04 (-0.9130748E-05) + number of electron 762.0000021 magnetization -0.0000000 + augmentation part -16.4616144 magnetization -0.1289841 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.37622589 + -Hartree energ DENC = -10725.81819113 + -exchange EXHF = 2069.03403067 + -V(xc)+E(xc) XCENC = 1528.13007496 + PAW double counting = 61044.83184659 -60435.68230640 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.71525696 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.48307017 eV + + energy without entropy = -1020.48307017 energy(sigma->0) = -1020.48307017 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 29( 17) --------------------------------------- + + + POTLOK: cpu time 0.2830: real time 0.3001 + SETDIJ: cpu time 3.6995: real time 3.7014 + EDDAV: cpu time 26.2988: real time 26.3160 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0769: real time 0.0769 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.3604: real time 30.3967 + + eigenvalue-minimisations : 2216 + total energy-change (2. order) :-0.1523179E-04 (-0.8030092E-05) + number of electron 762.0000021 magnetization -0.0000000 + augmentation part -16.4615565 magnetization -0.1288339 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.37622589 + -Hartree energ DENC = -10725.82159084 + -exchange EXHF = 2069.03412160 + -V(xc)+E(xc) XCENC = 1528.13021919 + PAW double counting = 61044.82899936 -60435.67986550 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.71170131 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.48308540 eV + + energy without entropy = -1020.48308540 energy(sigma->0) = -1020.48308540 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 29( 18) --------------------------------------- + + + POTLOK: cpu time 0.3032: real time 0.3038 + SETDIJ: cpu time 3.7031: real time 3.7045 + EDDAV: cpu time 26.4432: real time 26.4607 + DOS: cpu time 0.0013: real time 0.0012 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.5297: real time 30.5492 + + eigenvalue-minimisations : 2272 + total energy-change (2. order) :-0.1376888E-04 (-0.7438563E-05) + number of electron 762.0000021 magnetization -0.0000000 + augmentation part -16.4614613 magnetization -0.1286849 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.37622589 + -Hartree energ DENC = -10725.82458945 + -exchange EXHF = 2069.03416880 + -V(xc)+E(xc) XCENC = 1528.13034035 + PAW double counting = 61044.83112665 -60435.68236470 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.70851293 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.48309917 eV + + energy without entropy = -1020.48309917 energy(sigma->0) = -1020.48309917 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 29( 19) --------------------------------------- + + + POTLOK: cpu time 0.2805: real time 0.2963 + SETDIJ: cpu time 3.7085: real time 3.7104 + EDDAV: cpu time 26.7647: real time 26.7850 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0771: real time 0.0772 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 30.8329: real time 30.8709 + + eigenvalue-minimisations : 2360 + total energy-change (2. order) :-0.1261755E-04 (-0.6759674E-05) + number of electron 762.0000021 magnetization -0.0000000 + augmentation part -16.4613943 magnetization -0.1285617 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.37622589 + -Hartree energ DENC = -10725.82720712 + -exchange EXHF = 2069.03405003 + -V(xc)+E(xc) XCENC = 1528.13041418 + PAW double counting = 61044.83747795 -60435.68913488 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.70544406 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.48311178 eV + + energy without entropy = -1020.48311178 energy(sigma->0) = -1020.48311178 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 29( 20) --------------------------------------- + + + POTLOK: cpu time 0.3011: real time 0.3157 + SETDIJ: cpu time 3.6926: real time 3.6947 + EDDAV: cpu time 26.1998: real time 26.2195 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0767: real time 0.0767 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.2722: real time 30.3086 + + eigenvalue-minimisations : 1968 + total energy-change (2. order) :-0.1153128E-04 (-0.5913721E-05) + number of electron 762.0000021 magnetization -0.0000000 + augmentation part -16.4613525 magnetization -0.1284567 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.37622589 + -Hartree energ DENC = -10725.82950894 + -exchange EXHF = 2069.03393999 + -V(xc)+E(xc) XCENC = 1528.13046934 + PAW double counting = 61044.84493797 -60435.69695249 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.70274131 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.48312332 eV + + energy without entropy = -1020.48312332 energy(sigma->0) = -1020.48312332 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 29( 21) --------------------------------------- + + + POTLOK: cpu time 0.2804: real time 0.2958 + SETDIJ: cpu time 3.7024: real time 3.7043 + EDDAV: cpu time 26.0222: real time 26.0409 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 30.0850: real time 30.1212 + + eigenvalue-minimisations : 2000 + total energy-change (2. order) :-0.1056128E-04 (-0.5486467E-05) + number of electron 762.0000021 magnetization -0.0000000 + augmentation part -16.4613088 magnetization -0.1283549 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.37622589 + -Hartree energ DENC = -10725.83200731 + -exchange EXHF = 2069.03407820 + -V(xc)+E(xc) XCENC = 1528.13056490 + PAW double counting = 61044.85273208 -60435.70503410 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.70019976 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.48313388 eV + + energy without entropy = -1020.48313388 energy(sigma->0) = -1020.48313388 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 29( 22) --------------------------------------- + + + POTLOK: cpu time 0.2793: real time 0.2962 + SETDIJ: cpu time 3.6992: real time 3.7005 + EDDAV: cpu time 26.2502: real time 26.2682 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0779: real time 0.0779 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.3088: real time 30.3450 + + eigenvalue-minimisations : 2056 + total energy-change (2. order) :-0.9745900E-05 (-0.5136972E-05) + number of electron 762.0000021 magnetization -0.0000000 + augmentation part -16.4612497 magnetization -0.1282650 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.37622589 + -Hartree energ DENC = -10725.83427783 + -exchange EXHF = 2069.03413436 + -V(xc)+E(xc) XCENC = 1528.13065207 + PAW double counting = 61044.86041406 -60435.71297749 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.69782090 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.48314362 eV + + energy without entropy = -1020.48314362 energy(sigma->0) = -1020.48314362 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 29( 23) --------------------------------------- + + + POTLOK: cpu time 0.2947: real time 0.2948 + SETDIJ: cpu time 3.7042: real time 3.7061 + EDDAV: cpu time 26.1896: real time 26.2053 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0767: real time 0.0767 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.2674: real time 30.2851 + + eigenvalue-minimisations : 2040 + total energy-change (2. order) :-0.9049697E-05 (-0.4756119E-05) + number of electron 762.0000021 magnetization -0.0000000 + augmentation part -16.4611899 magnetization -0.1281821 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.37622589 + -Hartree energ DENC = -10725.83644048 + -exchange EXHF = 2069.03410249 + -V(xc)+E(xc) XCENC = 1528.13071336 + PAW double counting = 61044.86805185 -60435.72089512 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.69541689 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.48315267 eV + + energy without entropy = -1020.48315267 energy(sigma->0) = -1020.48315267 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 29( 24) --------------------------------------- + + + POTLOK: cpu time 0.2798: real time 0.2960 + SETDIJ: cpu time 3.7001: real time 3.7018 + EDDAV: cpu time 25.7533: real time 25.7715 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0770: real time 0.0770 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.8122: real time 29.8484 + + eigenvalue-minimisations : 1784 + total energy-change (2. order) :-0.8369351E-05 (-0.4276210E-05) + number of electron 762.0000021 magnetization -0.0000000 + augmentation part -16.4611675 magnetization -0.1281014 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.37622589 + -Hartree energ DENC = -10725.83827296 + -exchange EXHF = 2069.03401082 + -V(xc)+E(xc) XCENC = 1528.13075806 + PAW double counting = 61044.87551300 -60435.72863226 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.69326983 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.48316104 eV + + energy without entropy = -1020.48316104 energy(sigma->0) = -1020.48316104 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 29( 25) --------------------------------------- + + + POTLOK: cpu time 0.2952: real time 0.2953 + SETDIJ: cpu time 3.7031: real time 3.7049 + EDDAV: cpu time 25.9441: real time 25.9611 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.0223: real time 30.0412 + + eigenvalue-minimisations : 1904 + total energy-change (2. order) :-0.7791946E-05 (-0.4048944E-05) + number of electron 762.0000021 magnetization -0.0000000 + augmentation part -16.4611273 magnetization -0.1280229 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.37622589 + -Hartree energ DENC = -10725.84021507 + -exchange EXHF = 2069.03415055 + -V(xc)+E(xc) XCENC = 1528.13083441 + PAW double counting = 61044.88348367 -60435.73680872 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.69134578 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.48316883 eV + + energy without entropy = -1020.48316883 energy(sigma->0) = -1020.48316883 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 29( 26) --------------------------------------- + + + POTLOK: cpu time 0.2791: real time 0.2953 + SETDIJ: cpu time 3.7102: real time 3.7118 + EDDAV: cpu time 25.9253: real time 25.9426 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0767: real time 0.0767 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.9934: real time 30.0286 + + eigenvalue-minimisations : 1872 + total energy-change (2. order) :-0.7291697E-05 (-0.3814138E-05) + number of electron 762.0000021 magnetization -0.0000000 + augmentation part -16.4610783 magnetization -0.1279574 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.37622589 + -Hartree energ DENC = -10725.84183077 + -exchange EXHF = 2069.03412986 + -V(xc)+E(xc) XCENC = 1528.13088753 + PAW double counting = 61044.89037903 -60435.74391213 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.68956174 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.48317613 eV + + energy without entropy = -1020.48317613 energy(sigma->0) = -1020.48317613 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 29( 27) --------------------------------------- + + + POTLOK: cpu time 0.2821: real time 0.2956 + SETDIJ: cpu time 3.7032: real time 3.7049 + EDDAV: cpu time 25.9148: real time 25.9316 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.9795: real time 30.0115 + + eigenvalue-minimisations : 1864 + total energy-change (2. order) :-0.6853648E-05 (-0.3567956E-05) + number of electron 762.0000021 magnetization -0.0000000 + augmentation part -16.4610384 magnetization -0.1278886 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.37622589 + -Hartree energ DENC = -10725.84337225 + -exchange EXHF = 2069.03410707 + -V(xc)+E(xc) XCENC = 1528.13093020 + PAW double counting = 61044.89713833 -60435.75089128 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.68782716 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.48318298 eV + + energy without entropy = -1020.48318298 energy(sigma->0) = -1020.48318298 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 29( 28) --------------------------------------- + + + POTLOK: cpu time 0.2808: real time 0.2963 + SETDIJ: cpu time 3.7017: real time 3.7036 + EDDAV: cpu time 25.7124: real time 25.7291 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0779: real time 0.0779 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.7750: real time 29.8089 + + eigenvalue-minimisations : 1664 + total energy-change (2. order) :-0.6412041E-05 (-0.3294523E-05) + number of electron 762.0000021 magnetization -0.0000000 + augmentation part -16.4610185 magnetization -0.1278264 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.37622589 + -Hartree energ DENC = -10725.84466620 + -exchange EXHF = 2069.03408407 + -V(xc)+E(xc) XCENC = 1528.13096992 + PAW double counting = 61044.90404657 -60435.75799607 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.68635979 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.48318939 eV + + energy without entropy = -1020.48318939 energy(sigma->0) = -1020.48318939 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 29( 29) --------------------------------------- + + + POTLOK: cpu time 0.2949: real time 0.2950 + SETDIJ: cpu time 3.7014: real time 3.7034 + EDDAV: cpu time 25.8660: real time 25.8839 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0772: real time 0.0777 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.9415: real time 29.9619 + + eigenvalue-minimisations : 1696 + total energy-change (2. order) :-0.6043716E-05 (-0.3132059E-05) + number of electron 762.0000021 magnetization -0.0000000 + augmentation part -16.4609901 magnetization -0.1277694 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.37622589 + -Hartree energ DENC = -10725.84600553 + -exchange EXHF = 2069.03414871 + -V(xc)+E(xc) XCENC = 1528.13101903 + PAW double counting = 61044.91061013 -60435.76471351 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.68498637 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.48319543 eV + + energy without entropy = -1020.48319543 energy(sigma->0) = -1020.48319543 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 29( 30) --------------------------------------- + + + POTLOK: cpu time 0.2960: real time 0.2961 + SETDIJ: cpu time 3.7128: real time 3.7147 + EDDAV: cpu time 25.7302: real time 25.7469 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0767: real time 0.0767 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.8177: real time 29.8365 + + eigenvalue-minimisations : 1728 + total energy-change (2. order) :-0.5716654E-05 (-0.2985745E-05) + number of electron 762.0000021 magnetization -0.0000000 + augmentation part -16.4609599 magnetization -0.1277108 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.37622589 + -Hartree energ DENC = -10725.84726669 + -exchange EXHF = 2069.03416586 + -V(xc)+E(xc) XCENC = 1528.13106336 + PAW double counting = 61044.91580720 -60435.77006486 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.68363813 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.48320115 eV + + energy without entropy = -1020.48320115 energy(sigma->0) = -1020.48320115 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 29( 31) --------------------------------------- + + + POTLOK: cpu time 0.2817: real time 0.2964 + SETDIJ: cpu time 3.7037: real time 3.7051 + EDDAV: cpu time 25.5487: real time 25.5659 + DOS: cpu time 0.0012: real time 0.0019 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.6139: real time 29.6479 + + eigenvalue-minimisations : 1648 + total energy-change (2. order) :-0.5406122E-05 (-0.2802102E-05) + number of electron 762.0000021 magnetization -0.0000000 + augmentation part -16.4609412 magnetization -0.1276674 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.37622589 + -Hartree energ DENC = -10725.84838724 + -exchange EXHF = 2069.03414867 + -V(xc)+E(xc) XCENC = 1528.13108954 + PAW double counting = 61044.92096417 -60435.77536996 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.68238384 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.48320656 eV + + energy without entropy = -1020.48320656 energy(sigma->0) = -1020.48320656 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 29( 32) --------------------------------------- + + + POTLOK: cpu time 0.2956: real time 0.2957 + SETDIJ: cpu time 3.6998: real time 3.7016 + EDDAV: cpu time 25.5785: real time 25.5958 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.6540: real time 29.6732 + + eigenvalue-minimisations : 1608 + total energy-change (2. order) :-0.5119950E-05 (-0.2649074E-05) + number of electron 762.0000021 magnetization -0.0000000 + augmentation part -16.4609163 magnetization -0.1276161 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.37622589 + -Hartree energ DENC = -10725.84938333 + -exchange EXHF = 2069.03415445 + -V(xc)+E(xc) XCENC = 1528.13112256 + PAW double counting = 61044.92576547 -60435.78029933 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.68130360 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.48321168 eV + + energy without entropy = -1020.48321168 energy(sigma->0) = -1020.48321168 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 29( 33) --------------------------------------- + + + POTLOK: cpu time 0.3029: real time 0.3141 + SETDIJ: cpu time 3.7639: real time 3.7658 + EDDAV: cpu time 25.3923: real time 25.4074 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.5388: real time 29.5670 + + eigenvalue-minimisations : 1528 + total energy-change (2. order) :-0.4862065E-05 (-0.2507826E-05) + number of electron 762.0000021 magnetization -0.0000000 + augmentation part -16.4609050 magnetization -0.1275711 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.37622589 + -Hartree energ DENC = -10725.85031526 + -exchange EXHF = 2069.03415785 + -V(xc)+E(xc) XCENC = 1528.13114856 + PAW double counting = 61044.93046507 -60435.78511195 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.68029292 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.48321654 eV + + energy without entropy = -1020.48321654 energy(sigma->0) = -1020.48321654 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 29( 34) --------------------------------------- + + + POTLOK: cpu time 0.2797: real time 0.2959 + SETDIJ: cpu time 3.7078: real time 3.7091 + EDDAV: cpu time 25.5273: real time 25.5422 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.5947: real time 29.6271 + + eigenvalue-minimisations : 1608 + total energy-change (2. order) :-0.4627943E-05 (-0.2404902E-05) + number of electron 762.0000021 magnetization -0.0000000 + augmentation part -16.4608823 magnetization -0.1275277 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.37622589 + -Hartree energ DENC = -10725.85120221 + -exchange EXHF = 2069.03418714 + -V(xc)+E(xc) XCENC = 1528.13117944 + PAW double counting = 61044.93466534 -60435.78941009 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.67937291 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.48322117 eV + + energy without entropy = -1020.48322117 energy(sigma->0) = -1020.48322117 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 29( 35) --------------------------------------- + + + POTLOK: cpu time 0.2952: real time 0.2952 + SETDIJ: cpu time 3.7022: real time 3.7039 + EDDAV: cpu time 25.4104: real time 25.4250 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.4869: real time 29.5034 + + eigenvalue-minimisations : 1560 + total energy-change (2. order) :-0.4416288E-05 (-0.2297976E-05) + number of electron 762.0000021 magnetization -0.0000000 + augmentation part -16.4608705 magnetization -0.1274859 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.37622589 + -Hartree energ DENC = -10725.85200822 + -exchange EXHF = 2069.03418699 + -V(xc)+E(xc) XCENC = 1528.13120391 + PAW double counting = 61044.93833375 -60435.79318148 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.67849264 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.48322558 eV + + energy without entropy = -1020.48322558 energy(sigma->0) = -1020.48322558 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 29( 36) --------------------------------------- + + + POTLOK: cpu time 0.2832: real time 0.2962 + SETDIJ: cpu time 3.7024: real time 3.7036 + EDDAV: cpu time 25.3613: real time 25.3783 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.4267: real time 29.4579 + + eigenvalue-minimisations : 1512 + total energy-change (2. order) :-0.4218839E-05 (-0.2181146E-05) + number of electron 762.0000021 magnetization -0.0000000 + augmentation part -16.4608529 magnetization -0.1274388 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.37622589 + -Hartree energ DENC = -10725.85279639 + -exchange EXHF = 2069.03419140 + -V(xc)+E(xc) XCENC = 1528.13122346 + PAW double counting = 61044.94160512 -60435.79653816 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.67764735 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.48322980 eV + + energy without entropy = -1020.48322980 energy(sigma->0) = -1020.48322980 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 29( 37) --------------------------------------- + + + POTLOK: cpu time 0.2953: real time 0.2954 + SETDIJ: cpu time 3.7032: real time 3.7051 + EDDAV: cpu time 25.3756: real time 25.3921 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.4532: real time 29.4718 + + eigenvalue-minimisations : 1488 + total energy-change (2. order) :-0.4027642E-05 (-0.2079425E-05) + number of electron 762.0000021 magnetization -0.0000000 + augmentation part -16.4608377 magnetization -0.1274082 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.37622589 + 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time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.6165: real time 29.6514 + + eigenvalue-minimisations : 1472 + total energy-change (2. order) :-0.3855077E-05 (-0.1997843E-05) + number of electron 762.0000021 magnetization -0.0000000 + augmentation part -16.4608269 magnetization -0.1273697 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.37622589 + -Hartree energ DENC = -10725.85408036 + -exchange EXHF = 2069.03420589 + -V(xc)+E(xc) XCENC = 1528.13126869 + PAW double counting = 61044.94839915 -60435.80349023 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.67627294 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.48323769 eV + + energy without entropy = -1020.48323769 energy(sigma->0) = -1020.48323769 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 29( 39) --------------------------------------- + + + POTLOK: cpu time 0.2825: real time 0.2962 + SETDIJ: cpu time 3.7045: real time 3.7062 + EDDAV: cpu time 25.6084: real time 25.6257 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.6749: real time 29.7077 + + eigenvalue-minimisations : 1480 + total energy-change (2. order) :-0.3706059E-05 (-0.1928182E-05) + number of electron 762.0000021 magnetization -0.0000000 + augmentation part -16.4608077 magnetization -0.1273283 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald 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26.0080: real time 26.0244 + DOS: cpu time 0.0013: real time 0.0012 + CHARGE: cpu time 0.0779: real time 0.0779 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.0646: real time 30.0829 + + eigenvalue-minimisations : 1968 + total energy-change (2. order) : 0.7379592E+00 (-0.5282593E+01) + number of electron 762.0000012 magnetization -0.0000000 + augmentation part -16.4886160 magnetization -0.1225299 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.56828332 + -Hartree energ DENC = -10725.83541386 + -exchange EXHF = 2068.88502264 + -V(xc)+E(xc) XCENC = 1528.09056428 + PAW double counting = 61044.95730908 -60435.81262098 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.57481808 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.74528224 eV + + energy without entropy = -1019.74528224 energy(sigma->0) = -1019.74528224 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 30( 2) --------------------------------------- + + + POTLOK: cpu time 0.2811: real time 0.2970 + SETDIJ: cpu time 3.7015: real time 3.7034 + EDDAV: cpu time 27.3820: real time 27.3994 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0777: real time 0.0781 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.4443: real time 31.4798 + + eigenvalue-minimisations : 3032 + total energy-change (2. order) :-0.8668972E+00 (-0.4054815E+00) + number of electron 762.0000007 magnetization -0.0000000 + augmentation part -16.4712997 magnetization -0.1181085 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.56828332 + -Hartree energ DENC = -10724.19777151 + -exchange EXHF = 2068.82508234 + -V(xc)+E(xc) XCENC = 1528.03077757 + PAW double counting = 61051.81205563 -60442.62407417 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4698.00292397 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.61217944 eV + + energy without entropy = -1020.61217944 energy(sigma->0) = -1020.61217944 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 30( 3) --------------------------------------- + + + POTLOK: cpu time 0.2792: real time 0.2951 + SETDIJ: cpu time 3.6995: real time 3.7013 + EDDAV: cpu time 27.7333: real time 27.7520 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.7916: real time 31.8280 + + eigenvalue-minimisations : 3304 + total energy-change (2. order) :-0.7247433E-01 (-0.4273122E-01) + number of electron 762.0000005 magnetization -0.0000000 + augmentation part -16.4397046 magnetization -0.1094412 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.56828332 + -Hartree energ DENC = -10725.41273832 + -exchange EXHF = 2069.24072855 + -V(xc)+E(xc) XCENC = 1528.10784691 + PAW double counting = 61047.42494848 -60438.23224268 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4697.35787139 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.68465377 eV + + energy without entropy = -1020.68465377 energy(sigma->0) = -1020.68465377 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 30( 4) --------------------------------------- + + + POTLOK: cpu time 0.2808: real time 0.2951 + SETDIJ: cpu time 3.7016: real time 3.7029 + EDDAV: cpu time 27.6626: real time 27.6822 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0770: real time 0.0771 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.7242: real time 31.7593 + + eigenvalue-minimisations : 3232 + total energy-change (2. order) : 0.4022875E-02 (-0.1438983E-01) + number of electron 762.0000003 magnetization -0.0000000 + augmentation part -16.4289386 magnetization -0.1060422 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.56828332 + -Hartree energ DENC = -10726.06566650 + -exchange EXHF = 2069.12293705 + -V(xc)+E(xc) XCENC = 1528.12565073 + PAW double counting = 61042.29921831 -60433.17959315 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.52785200 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.68063089 eV + + energy without entropy = -1020.68063089 energy(sigma->0) = -1020.68063089 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 30( 5) --------------------------------------- + + + POTLOK: cpu time 0.2805: real time 0.2964 + SETDIJ: cpu time 3.6999: real time 3.7016 + EDDAV: cpu time 27.6729: real time 27.6914 + DOS: cpu time 0.0012: real time 0.0011 + CHARGE: cpu time 0.0770: real time 0.0770 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.7324: real time 31.7684 + + eigenvalue-minimisations : 3248 + total energy-change (2. order) :-0.1940956E-02 (-0.8138911E-02) + number of electron 762.0000002 magnetization -0.0000000 + augmentation part -16.4326241 magnetization -0.1109572 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.56828332 + -Hartree energ DENC = -10726.33225089 + -exchange EXHF = 2069.07073840 + -V(xc)+E(xc) XCENC = 1528.11972186 + PAW double counting = 61039.42132193 -60430.37729778 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.12948004 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.68257185 eV + + energy without entropy = -1020.68257185 energy(sigma->0) = -1020.68257185 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 30( 6) --------------------------------------- + + + POTLOK: cpu time 0.2958: real time 0.2959 + SETDIJ: cpu time 3.7026: real time 3.7045 + EDDAV: cpu time 27.9022: real time 27.9221 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.9806: real time 32.0025 + + eigenvalue-minimisations : 3416 + total energy-change (2. order) :-0.1641714E-02 (-0.3086080E-02) + number of electron 762.0000001 magnetization -0.0000000 + augmentation part -16.4403846 magnetization -0.1136842 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.56828332 + -Hartree energ DENC = -10726.55321968 + -exchange EXHF = 2069.07144908 + -V(xc)+E(xc) XCENC = 1528.12196889 + PAW double counting = 61036.71790068 -60427.70005052 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.88693669 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.68421356 eV + + energy without entropy = -1020.68421356 energy(sigma->0) = -1020.68421356 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 30( 7) --------------------------------------- + + + POTLOK: cpu time 0.2854: real time 0.2948 + SETDIJ: cpu time 3.7029: real time 3.7047 + EDDAV: cpu time 27.9538: real time 27.9726 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0767: real time 0.0767 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.0208: real time 32.0508 + + eigenvalue-minimisations : 3384 + total energy-change (2. order) :-0.2080327E-03 (-0.1745378E-02) + number of electron 762.0000001 magnetization -0.0000000 + augmentation part -16.4418481 magnetization -0.1117704 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.56828332 + -Hartree energ DENC = -10726.57429518 + -exchange EXHF = 2069.07031290 + -V(xc)+E(xc) XCENC = 1528.12903575 + PAW double counting = 61034.67059378 -60425.65067247 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.87407105 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.68442160 eV + + energy without entropy = -1020.68442160 energy(sigma->0) = -1020.68442160 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 30( 8) --------------------------------------- + + + POTLOK: cpu time 0.2793: real time 0.2952 + SETDIJ: cpu time 3.7026: real time 3.7044 + EDDAV: cpu time 27.7808: real time 27.8018 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0793: real time 0.0793 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.8442: real time 31.8828 + + eigenvalue-minimisations : 3288 + total energy-change (2. order) :-0.9746173E-03 (-0.9908848E-03) + number of electron 762.0000000 magnetization -0.0000000 + augmentation part -16.4373499 magnetization -0.1087982 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.56828332 + -Hartree energ DENC = -10726.51882944 + -exchange EXHF = 2069.08356913 + -V(xc)+E(xc) XCENC = 1528.13401799 + PAW double counting = 61033.25779685 -60424.23872444 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.94790099 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.68539621 eV + + energy without entropy = -1020.68539621 energy(sigma->0) = -1020.68539621 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 30( 9) --------------------------------------- + + + POTLOK: cpu time 0.2799: real time 0.2946 + SETDIJ: cpu time 3.7000: real time 3.7019 + EDDAV: cpu time 27.4641: real time 27.4841 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.5238: real time 31.5603 + + eigenvalue-minimisations : 3056 + total energy-change (2. order) : 0.2714446E-04 (-0.8824177E-03) + number of electron 762.0000000 magnetization -0.0000000 + augmentation part -16.4336015 magnetization -0.1082023 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.56828332 + -Hartree energ DENC = -10726.48369655 + -exchange EXHF = 2069.08427705 + -V(xc)+E(xc) XCENC = 1528.13338145 + PAW double counting = 61032.63636433 -60423.63263688 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.96773315 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.68536907 eV + + energy without entropy = -1020.68536907 energy(sigma->0) = -1020.68536907 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 30( 10) --------------------------------------- + + + POTLOK: cpu time 0.2794: real time 0.2952 + SETDIJ: cpu time 3.7003: real time 3.7016 + EDDAV: cpu time 27.6660: real time 27.6867 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.7249: real time 31.7627 + + eigenvalue-minimisations : 3232 + total energy-change (2. order) :-0.5111358E-03 (-0.5330593E-03) + number of electron 762.0000000 magnetization -0.0000000 + augmentation part -16.4341369 magnetization -0.1099740 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.56828332 + -Hartree energ DENC = -10726.49035544 + -exchange EXHF = 2069.07235043 + -V(xc)+E(xc) XCENC = 1528.12948727 + PAW double counting = 61032.35085882 -60423.36330540 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.92959057 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.68588021 eV + + energy without entropy = -1020.68588021 energy(sigma->0) = -1020.68588021 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 30( 11) --------------------------------------- + + + POTLOK: cpu time 0.2961: real time 0.2963 + SETDIJ: cpu time 3.7317: real time 3.7334 + EDDAV: cpu time 27.4315: real time 27.4499 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0769: real time 0.0769 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.5382: real time 31.5585 + + eigenvalue-minimisations : 3072 + total energy-change (2. order) :-0.1315369E-03 (-0.3916969E-03) + number of electron 762.0000000 magnetization -0.0000000 + augmentation part -16.4367593 magnetization -0.1100781 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.56828332 + -Hartree energ DENC = -10726.53416033 + -exchange EXHF = 2069.06892865 + -V(xc)+E(xc) XCENC = 1528.12944863 + PAW double counting = 61032.02599513 -60423.04250604 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.87839245 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.68601174 eV + + energy without entropy = -1020.68601174 energy(sigma->0) = -1020.68601174 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 30( 12) --------------------------------------- + + + POTLOK: cpu time 0.2781: real time 0.2952 + SETDIJ: cpu time 3.7107: real time 3.7125 + EDDAV: cpu time 27.6125: real time 27.6306 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0770: real time 0.0771 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.6803: real time 31.7174 + + eigenvalue-minimisations : 3168 + total energy-change (2. order) :-0.2874044E-03 (-0.2232631E-03) + number of electron 762.0000000 magnetization -0.0000000 + augmentation part -16.4359800 magnetization -0.1080970 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.56828332 + -Hartree energ DENC = -10726.55079384 + -exchange EXHF = 2069.07825488 + -V(xc)+E(xc) XCENC = 1528.13301904 + PAW double counting = 61031.78362128 -60422.79686552 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.87820966 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.68629915 eV + + energy without entropy = -1020.68629915 energy(sigma->0) = -1020.68629915 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 30( 13) --------------------------------------- + + + POTLOK: cpu time 0.2957: real time 0.2962 + SETDIJ: cpu time 3.7023: real time 3.7035 + EDDAV: cpu time 27.3043: real time 27.3223 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0764: real time 0.0764 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.3810: real time 31.4007 + + eigenvalue-minimisations : 2960 + total energy-change (2. order) :-0.1444570E-03 (-0.3405713E-03) + number of electron 762.0000000 magnetization -0.0000000 + augmentation part -16.4333046 magnetization -0.1067376 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.56828332 + -Hartree energ DENC = -10726.56274858 + -exchange EXHF = 2069.09033824 + -V(xc)+E(xc) XCENC = 1528.13596961 + PAW double counting = 61031.69731254 -60422.71358985 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.87840024 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.68644360 eV + + energy without entropy = -1020.68644360 energy(sigma->0) = -1020.68644360 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 30( 14) --------------------------------------- + + + POTLOK: cpu time 0.2791: real time 0.2959 + SETDIJ: cpu time 3.7039: real time 3.7057 + EDDAV: cpu time 27.2539: real time 27.2730 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0768: real time 0.0768 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.3161: real time 31.3538 + + eigenvalue-minimisations : 2856 + total energy-change (2. order) :-0.1571168E-03 (-0.2805559E-03) + number of electron 762.0000000 magnetization -0.0000000 + augmentation part -16.4322447 magnetization -0.1071999 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.56828332 + -Hartree energ DENC = -10726.58448598 + -exchange EXHF = 2069.08678590 + -V(xc)+E(xc) XCENC = 1528.13497430 + PAW double counting = 61031.75165272 -60422.77671735 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.84348499 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.68660072 eV + + energy without entropy = -1020.68660072 energy(sigma->0) = -1020.68660072 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 30( 15) --------------------------------------- + + + POTLOK: cpu time 0.2829: real time 0.2958 + SETDIJ: cpu time 3.7078: real time 3.7098 + EDDAV: cpu time 27.2635: real time 27.2823 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0765: real time 0.0771 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.3329: real time 31.3672 + + eigenvalue-minimisations : 2920 + total energy-change (2. order) :-0.1852476E-03 (-0.1657560E-03) + number of electron 762.0000000 magnetization -0.0000000 + augmentation part -16.4336397 magnetization -0.1076318 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.56828332 + -Hartree energ DENC = -10726.59673490 + -exchange EXHF = 2069.07295830 + -V(xc)+E(xc) XCENC = 1528.13236016 + PAW double counting = 61031.78188559 -60422.81221998 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.80970983 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.68678597 eV + + energy without entropy = -1020.68678597 energy(sigma->0) = -1020.68678597 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 30( 16) --------------------------------------- + + + POTLOK: cpu time 0.2788: real time 0.2946 + SETDIJ: cpu time 3.6982: real time 3.7001 + EDDAV: cpu time 27.3692: real time 27.3876 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0783: real time 0.0784 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.4266: real time 31.4627 + + eigenvalue-minimisations : 2976 + total energy-change (2. order) :-0.9628585E-04 (-0.1264181E-03) + number of electron 762.0000000 magnetization -0.0000000 + augmentation part -16.4339652 magnetization -0.1066337 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.56828332 + -Hartree energ DENC = -10726.61726958 + -exchange EXHF = 2069.07803457 + -V(xc)+E(xc) XCENC = 1528.13377589 + PAW double counting = 61031.76164826 -60422.79043182 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.79731426 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.68688225 eV + + energy without entropy = -1020.68688225 energy(sigma->0) = -1020.68688225 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 30( 17) --------------------------------------- + + + POTLOK: cpu time 0.2905: real time 0.2951 + SETDIJ: cpu time 3.7031: real time 3.7051 + EDDAV: cpu time 27.4015: real time 27.4213 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.4745: real time 31.5011 + + eigenvalue-minimisations : 3040 + total energy-change (2. order) :-0.1761925E-03 (-0.1244853E-03) + number of electron 762.0000000 magnetization -0.0000000 + augmentation part -16.4322273 magnetization -0.1050913 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.56828332 + -Hartree energ DENC = -10726.64189697 + -exchange EXHF = 2069.08944383 + -V(xc)+E(xc) XCENC = 1528.13698939 + PAW double counting = 61031.76751239 -60422.79588952 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.78789225 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.68705845 eV + + energy without entropy = -1020.68705845 energy(sigma->0) = -1020.68705845 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 30( 18) --------------------------------------- + + + POTLOK: cpu time 0.2950: real time 0.2956 + SETDIJ: cpu time 3.7005: real time 3.7018 + EDDAV: cpu time 27.0141: real time 27.0330 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.0883: real time 31.1091 + + eigenvalue-minimisations : 2720 + total energy-change (2. order) :-0.5997595E-04 (-0.1947476E-03) + number of electron 762.0000000 magnetization -0.0000000 + augmentation part -16.4304959 magnetization -0.1046410 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.56828332 + -Hartree energ DENC = -10726.66298768 + -exchange EXHF = 2069.09236624 + -V(xc)+E(xc) XCENC = 1528.13792724 + PAW double counting = 61031.83887969 -60422.87278008 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.76519851 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.68711842 eV + + energy without entropy = -1020.68711842 energy(sigma->0) = -1020.68711842 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 30( 19) --------------------------------------- + + + POTLOK: cpu time 0.2855: real time 0.3011 + SETDIJ: cpu time 3.7114: real time 3.7134 + EDDAV: cpu time 27.1675: real time 27.1868 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0770: real time 0.0770 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.2435: real time 31.2805 + + eigenvalue-minimisations : 2840 + total energy-change (2. order) :-0.1448064E-03 (-0.1081924E-03) + number of electron 762.0000000 magnetization -0.0000000 + augmentation part -16.4302901 magnetization -0.1051814 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.56828332 + -Hartree energ DENC = -10726.67937691 + -exchange EXHF = 2069.08442308 + -V(xc)+E(xc) XCENC = 1528.13628276 + PAW double counting = 61031.91645608 -60422.95703670 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.73268621 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.68726323 eV + + energy without entropy = -1020.68726323 energy(sigma->0) = -1020.68726323 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 30( 20) --------------------------------------- + + + POTLOK: cpu time 0.2788: real time 0.2954 + SETDIJ: cpu time 3.6981: real time 3.7002 + EDDAV: cpu time 27.1421: real time 27.1616 + DOS: cpu time 0.0013: real time 0.0012 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.1989: real time 31.2370 + + eigenvalue-minimisations : 2816 + total energy-change (2. order) :-0.6852073E-04 (-0.9361891E-04) + number of electron 762.0000000 magnetization -0.0000000 + augmentation part -16.4313325 magnetization -0.1050161 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.56828332 + -Hartree energ DENC = -10726.69526132 + -exchange EXHF = 2069.07960376 + -V(xc)+E(xc) XCENC = 1528.13569651 + PAW double counting = 61031.95572207 -60422.99855871 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.70920874 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.68733175 eV + + energy without entropy = -1020.68733175 energy(sigma->0) = -1020.68733175 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 30( 21) --------------------------------------- + + + POTLOK: cpu time 0.3281: real time 0.3411 + SETDIJ: cpu time 3.7019: real time 3.7038 + EDDAV: cpu time 27.3589: real time 27.3777 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.4681: real time 31.5016 + + eigenvalue-minimisations : 3056 + total energy-change (2. order) :-0.1085845E-03 (-0.6143328E-04) + number of electron 762.0000000 magnetization -0.0000000 + augmentation part -16.4306439 magnetization -0.1038772 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.56828332 + -Hartree energ DENC = -10726.71106613 + -exchange EXHF = 2069.08713996 + -V(xc)+E(xc) XCENC = 1528.13780471 + PAW double counting = 61031.98046378 -60423.02230786 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.70414947 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.68744033 eV + + energy without entropy = -1020.68744033 energy(sigma->0) = -1020.68744033 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 30( 22) --------------------------------------- + + + POTLOK: cpu time 0.2814: real time 0.2948 + SETDIJ: cpu time 3.7251: real time 3.7269 + EDDAV: cpu time 27.0957: real time 27.1139 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.1822: real time 31.2156 + + eigenvalue-minimisations : 2800 + total energy-change (2. order) :-0.6706679E-04 (-0.1067157E-03) + number of electron 762.0000000 magnetization -0.0000000 + augmentation part -16.4290107 magnetization -0.1029813 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.56828332 + -Hartree energ DENC = -10726.72706121 + -exchange EXHF = 2069.09375783 + -V(xc)+E(xc) XCENC = 1528.13966223 + PAW double counting = 61032.03226472 -60423.07665644 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.69414920 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.68750740 eV + + energy without entropy = -1020.68750740 energy(sigma->0) = -1020.68750740 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 30( 23) --------------------------------------- + + + POTLOK: cpu time 0.2950: real time 0.2951 + SETDIJ: cpu time 3.7051: real time 3.7068 + EDDAV: cpu time 27.1551: real time 27.1737 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.2353: real time 31.2557 + + eigenvalue-minimisations : 2848 + total energy-change (2. order) :-0.6961850E-04 (-0.9420571E-04) + number of electron 762.0000000 magnetization -0.0000000 + augmentation part -16.4283738 magnetization -0.1030994 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.56828332 + -Hartree energ DENC = -10726.74421405 + -exchange EXHF = 2069.09123014 + -V(xc)+E(xc) XCENC = 1528.13923124 + PAW double counting = 61032.10988295 -60423.16001950 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.66836247 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.68757702 eV + + energy without entropy = -1020.68757702 energy(sigma->0) = -1020.68757702 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 30( 24) --------------------------------------- + + + POTLOK: cpu time 0.2837: real time 0.2968 + SETDIJ: cpu time 3.7012: real time 3.7029 + EDDAV: cpu time 27.2837: real time 27.3033 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0770: real time 0.0770 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.3476: real time 31.3820 + + eigenvalue-minimisations : 2912 + total energy-change (2. order) :-0.7503317E-04 (-0.5395159E-04) + number of electron 762.0000000 magnetization -0.0000000 + augmentation part -16.4291084 magnetization -0.1032693 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.56828332 + -Hartree energ DENC = -10726.75487078 + -exchange EXHF = 2069.08412006 + -V(xc)+E(xc) XCENC = 1528.13791896 + PAW double counting = 61032.15428804 -60423.20794476 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.64583825 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.68765205 eV + + energy without entropy = -1020.68765205 energy(sigma->0) = -1020.68765205 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 30( 25) --------------------------------------- + + + POTLOK: cpu time 0.2953: real time 0.2960 + SETDIJ: cpu time 3.7026: real time 3.7039 + EDDAV: cpu time 27.3039: real time 27.3221 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.3805: real time 31.4005 + + eigenvalue-minimisations : 3016 + total energy-change (2. order) :-0.4702546E-04 (-0.4280913E-04) + number of electron 762.0000000 magnetization -0.0000000 + augmentation part -16.4291876 magnetization -0.1026863 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.56828332 + -Hartree energ DENC = -10726.76894455 + -exchange EXHF = 2069.08698688 + -V(xc)+E(xc) XCENC = 1528.13878389 + PAW double counting = 61032.16360482 -60423.21687937 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.63592543 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.68769908 eV + + energy without entropy = -1020.68769908 energy(sigma->0) = -1020.68769908 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 30( 26) --------------------------------------- + + + POTLOK: cpu time 0.2864: real time 0.2956 + SETDIJ: cpu time 3.7014: real time 3.7031 + EDDAV: cpu time 27.2609: real time 27.2785 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.3285: real time 31.3571 + + eigenvalue-minimisations : 2864 + total energy-change (2. order) :-0.6883298E-04 (-0.4451711E-04) + number of electron 762.0000000 magnetization -0.0000000 + augmentation part -16.4281386 magnetization -0.1017525 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.56828332 + -Hartree energ DENC = -10726.78396442 + -exchange EXHF = 2069.09302502 + -V(xc)+E(xc) XCENC = 1528.14056854 + PAW double counting = 61032.18337417 -60423.23692287 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.62852302 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.68776791 eV + + energy without entropy = -1020.68776791 energy(sigma->0) = -1020.68776791 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 30( 27) --------------------------------------- + + + POTLOK: cpu time 0.2794: real time 0.2950 + SETDIJ: cpu time 3.6975: real time 3.6988 + EDDAV: cpu time 26.9818: real time 26.9997 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 31.0382: real time 31.0730 + + eigenvalue-minimisations : 2696 + total energy-change (2. order) :-0.3220484E-04 (-0.6902568E-04) + number of electron 762.0000000 magnetization -0.0000000 + augmentation part -16.4270736 magnetization -0.1013794 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.56828332 + -Hartree energ DENC = -10726.79866342 + -exchange EXHF = 2069.09513356 + -V(xc)+E(xc) XCENC = 1528.14121703 + PAW double counting = 61032.23717385 -60423.29430359 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.61303222 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.68780012 eV + + energy without entropy = -1020.68780012 energy(sigma->0) = -1020.68780012 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 30( 28) --------------------------------------- + + + POTLOK: cpu time 0.2796: real time 0.2961 + SETDIJ: cpu time 3.7027: real time 3.7040 + EDDAV: cpu time 27.1863: real time 27.2052 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0768: real time 0.0778 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.2474: real time 31.2852 + + eigenvalue-minimisations : 2848 + total energy-change (2. order) :-0.5642918E-04 (-0.4115683E-04) + number of electron 762.0000000 magnetization -0.0000000 + augmentation part -16.4268833 magnetization -0.1016070 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.56828332 + -Hartree energ DENC = -10726.81054963 + -exchange EXHF = 2069.09074065 + -V(xc)+E(xc) XCENC = 1528.14036340 + PAW double counting = 61032.29258082 -60423.35394284 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.59172362 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.68785655 eV + + energy without entropy = -1020.68785655 energy(sigma->0) = -1020.68785655 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 30( 29) --------------------------------------- + + + POTLOK: cpu time 0.2950: real time 0.2952 + SETDIJ: cpu time 3.7107: real time 3.7126 + EDDAV: cpu time 27.1807: real time 27.1995 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0779: real time 0.0779 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.2663: real time 31.2872 + + eigenvalue-minimisations : 2872 + total energy-change (2. order) :-0.3264313E-04 (-0.3299661E-04) + number of electron 762.0000000 magnetization -0.0000000 + augmentation part -16.4274526 magnetization -0.1014806 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.56828332 + -Hartree energ DENC = -10726.82160444 + -exchange EXHF = 2069.08789688 + -V(xc)+E(xc) XCENC = 1528.14004338 + PAW double counting = 61032.32346045 -60423.38653641 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.57582373 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.68788919 eV + + energy without entropy = -1020.68788919 energy(sigma->0) = -1020.68788919 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 30( 30) --------------------------------------- + + + POTLOK: cpu time 0.2954: real time 0.2954 + SETDIJ: cpu time 3.7059: real time 3.7077 + EDDAV: cpu time 27.3223: real time 27.3398 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.4029: real time 31.4223 + + eigenvalue-minimisations : 2944 + total energy-change (2. order) :-0.4204673E-04 (-0.2348687E-04) + number of electron 762.0000000 magnetization -0.0000000 + augmentation part -16.4270246 magnetization -0.1008080 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.56828332 + -Hartree energ DENC = -10726.83250862 + -exchange EXHF = 2069.09226595 + -V(xc)+E(xc) XCENC = 1528.14129070 + PAW double counting = 61032.34419821 -60423.40701154 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.57084061 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.68793124 eV + + energy without entropy = -1020.68793124 energy(sigma->0) = -1020.68793124 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 30( 31) --------------------------------------- + + + POTLOK: cpu time 0.2796: real time 0.2960 + SETDIJ: cpu time 3.7162: real time 3.7175 + EDDAV: cpu time 26.9742: real time 26.9911 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.0499: real time 31.0844 + + eigenvalue-minimisations : 2728 + total energy-change (2. order) :-0.3004553E-04 (-0.3774061E-04) + number of electron 762.0000000 magnetization -0.0000000 + augmentation part -16.4260380 magnetization -0.1002247 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.56828332 + -Hartree energ DENC = -10726.84317480 + -exchange EXHF = 2069.09615215 + -V(xc)+E(xc) XCENC = 1528.14242142 + PAW double counting = 61032.37673648 -60423.44125280 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.56351841 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.68796128 eV + + energy without entropy = -1020.68796128 energy(sigma->0) = -1020.68796128 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 30( 32) --------------------------------------- + + + POTLOK: cpu time 0.2947: real time 0.2953 + SETDIJ: cpu time 3.6995: real time 3.7011 + EDDAV: cpu time 27.1294: real time 27.1487 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0779: real time 0.0779 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.2036: real time 31.2251 + + eigenvalue-minimisations : 2832 + total energy-change (2. order) :-0.2791426E-04 (-0.3570855E-04) + number of electron 762.0000000 magnetization -0.0000000 + augmentation part -16.4255720 magnetization -0.1002574 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.56828332 + -Hartree energ DENC = -10726.85459294 + -exchange EXHF = 2069.09492079 + -V(xc)+E(xc) XCENC = 1528.14226242 + PAW double counting = 61032.42445539 -60423.49257225 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.54713728 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.68798920 eV + + energy without entropy = -1020.68798920 energy(sigma->0) = -1020.68798920 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 30( 33) --------------------------------------- + + + POTLOK: cpu time 0.2785: real time 0.2954 + SETDIJ: cpu time 3.7073: real time 3.7093 + EDDAV: cpu time 27.2781: real time 27.2962 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.3441: real time 31.3810 + + eigenvalue-minimisations : 2920 + total energy-change (2. order) :-0.3087618E-04 (-0.2031780E-04) + number of electron 762.0000000 magnetization -0.0000000 + augmentation part -16.4259784 magnetization -0.1003417 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.56828332 + -Hartree energ DENC = -10726.86205200 + -exchange EXHF = 2069.09072744 + -V(xc)+E(xc) XCENC = 1528.14151217 + PAW double counting = 61032.45598172 -60423.52650002 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.53236406 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.68802007 eV + + energy without entropy = -1020.68802007 energy(sigma->0) = -1020.68802007 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 30( 34) --------------------------------------- + + + POTLOK: cpu time 0.2794: real time 0.2951 + SETDIJ: cpu time 3.7014: real time 3.7032 + EDDAV: cpu time 27.3667: real time 27.3849 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0781: real time 0.0781 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.4276: real time 31.4633 + + eigenvalue-minimisations : 2960 + total energy-change (2. order) :-0.1970607E-04 (-0.1628192E-04) + number of electron 762.0000000 magnetization -0.0000000 + augmentation part -16.4259850 magnetization -0.0999817 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.56828332 + -Hartree energ DENC = -10726.87142818 + -exchange EXHF = 2069.09239586 + -V(xc)+E(xc) XCENC = 1528.14203155 + PAW double counting = 61032.46908425 -60423.53960516 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.52519278 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.68803978 eV + + energy without entropy = -1020.68803978 energy(sigma->0) = -1020.68803978 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 30( 35) --------------------------------------- + + + POTLOK: cpu time 0.2952: real time 0.2958 + SETDIJ: cpu time 3.7030: real time 3.7044 + EDDAV: cpu time 26.7632: real time 26.7810 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0767: real time 0.0767 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.8403: real time 30.8602 + + eigenvalue-minimisations : 2592 + total energy-change (2. order) :-0.2733297E-04 (-0.1670695E-04) + number of electron 762.0000000 magnetization -0.0000000 + augmentation part -16.4253625 magnetization -0.0993912 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55098.56828332 + -Hartree energ DENC = -10726.88077755 + -exchange EXHF = 2069.09575665 + -V(xc)+E(xc) XCENC = 1528.14308642 + PAW double counting = 61032.48360258 -60423.55447284 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.51993705 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.68806711 eV + + energy without entropy = -1020.68806711 energy(sigma->0) = -1020.68806711 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 30( 36) --------------------------------------- + + + POTLOK: cpu time 0.2804: real time 0.2962 + SETDIJ: cpu time 3.7027: real time 3.7040 + EDDAV: cpu time 26.9281: real time 26.9459 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.9900: real time 31.0248 + + eigenvalue-minimisations : 2688 + total energy-change (2. order) :-0.1423337E-04 (-0.2556918E-04) + number of electron 762.0000000 magnetization -0.0000000 + augmentation part -16.4247013 magnetization -0.0991319 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z 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4.03069 9.42241 6.69099 0.007211 0.013209 0.125554 + 1.32403 4.08496 9.42694 -0.025060 -0.138027 -0.132762 + 4.03851 6.73301 9.52625 0.019746 0.038032 -0.442234 + 6.75350 9.44724 9.34166 -0.131340 -0.123623 0.093628 + 1.38344 9.44642 9.39154 -0.053784 -0.021572 -0.013433 + ----------------------------------------------------------------------------------- + total drift: -0.014933 -0.263435 -0.066194 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -1020.68814646 eV + + energy without entropy= -1020.68814646 energy(sigma->0) = -1020.68814646 + + d Force = 0.2037699E+00[ 0.150E+00, 0.258E+00] d Energy = 0.2049015E+00-0.113E-02 + d Force = 0.1933176E+00[-0.925E+00, 0.131E+01] d Ewald = 0.1920574E+00 0.126E-02 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9688: real time 3.9707 + + +-------------------------------------------------------------------------------------------------------- + + + Conjugate gradient step on ions: + trial-energy change: -0.204902 1 .order -0.203770 -0.257995 -0.149545 + (g-gl).g = 0.413E+00 g.g = 0.442E+00 gl.gl = 0.896E+00 + g(Force) = 0.442E+00 g(Stress)= 0.000E+00 ortho = 0.271E-02 + gamma = 0.46108 + trial = 0.58250 + opt step = 1.28804 (harmonic = 1.38572) maximal distance =0.05694913 + next E = -1020.780725 (d E = -0.29748) + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0270: real time 0.1153 + FEWALD: cpu time 0.0043: real time 0.0043 + + real space projection operators: + total allocation : 64542.31 KBytes + max/ min on nodes : 4816.75 3681.69 + + ORTHCH: cpu time 0.2133: real time 0.2133 + LOOP+: cpu time 1318.7590: real time 1320.1184 + + +--------------------------------------- Ionic step 31 ------------------------------------------- + + + + +--------------------------------------- Iteration 31( 1) --------------------------------------- + + + POTLOK: cpu time 0.2684: real time 0.2684 + SETDIJ: cpu time 3.7012: real time 3.7030 + EDDAV: cpu time 25.9333: real time 25.9505 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0800: real time 0.0800 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.9852: real time 30.0042 + + eigenvalue-minimisations : 1984 + total energy-change (2. order) : 0.1277410E+01 (-0.7747807E+01) + number of electron 761.9999996 magnetization -0.0000000 + augmentation part -16.4645579 magnetization -0.0929048 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55095.81662043 + -Hartree energ DENC = -10729.23898888 + -exchange EXHF = 2068.89559417 + -V(xc)+E(xc) XCENC = 1528.11686338 + PAW double counting = 61032.63776378 -60423.71778971 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.40050361 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.41072329 eV + + energy without entropy = -1019.41072329 energy(sigma->0) = -1019.41072329 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 31( 2) --------------------------------------- + + + POTLOK: cpu time 0.2827: real time 0.2962 + SETDIJ: cpu time 3.7062: real time 3.7081 + EDDAV: cpu time 27.3942: real time 27.4119 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0774: real time 0.0779 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.4625: real time 31.4961 + + eigenvalue-minimisations : 3064 + total energy-change (2. order) :-0.1271720E+01 (-0.5926023E+00) + number of electron 761.9999994 magnetization -0.0000000 + augmentation part -16.4311006 magnetization -0.0864535 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55095.81662043 + -Hartree energ DENC = -10726.81934108 + -exchange EXHF = 2068.81665893 + -V(xc)+E(xc) XCENC = 1528.02803198 + PAW double counting = 61047.54685744 -60438.56711705 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4697.98387153 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.68244375 eV + + energy without entropy = -1020.68244375 energy(sigma->0) = -1020.68244375 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 31( 3) --------------------------------------- + + + POTLOK: cpu time 0.2814: real time 0.2951 + SETDIJ: cpu time 3.7014: real time 3.7032 + EDDAV: cpu time 27.7480: real time 27.7657 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.8106: real time 31.8437 + + eigenvalue-minimisations : 3312 + total energy-change (2. order) :-0.1025598E+00 (-0.5954326E-01) + number of electron 761.9999993 magnetization -0.0000000 + augmentation part -16.3897155 magnetization -0.0766436 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55095.81662043 + -Hartree energ DENC = -10728.72366700 + -exchange EXHF = 2069.42015146 + -V(xc)+E(xc) XCENC = 1528.14094962 + PAW double counting = 61045.04059930 -60436.07558868 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.88378578 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.78500351 eV + + energy without entropy = -1020.78500351 energy(sigma->0) = -1020.78500351 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 31( 4) --------------------------------------- + + + POTLOK: cpu time 0.2779: real time 0.2948 + SETDIJ: cpu time 3.7023: real time 3.7037 + EDDAV: cpu time 27.8511: real time 27.8700 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.9111: real time 31.9483 + + eigenvalue-minimisations : 3344 + total energy-change (2. order) : 0.5816170E-02 (-0.1697644E-01) + number of electron 761.9999992 magnetization -0.0000000 + augmentation part -16.3790188 magnetization -0.0727974 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55095.81662043 + -Hartree energ DENC = -10729.76434614 + -exchange EXHF = 2069.27118847 + -V(xc)+E(xc) XCENC = 1528.16973650 + PAW double counting = 61040.04366420 -60431.18771768 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.60805027 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.77918734 eV + + energy without entropy = -1020.77918734 energy(sigma->0) = -1020.77918734 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 31( 5) --------------------------------------- + + + POTLOK: cpu time 0.2801: real time 0.2944 + SETDIJ: cpu time 3.7015: real time 3.7028 + EDDAV: cpu time 27.8158: real time 27.8337 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0768: real time 0.0768 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.8764: real time 31.9098 + + eigenvalue-minimisations : 3352 + total energy-change (2. order) :-0.2438585E-02 (-0.8885344E-02) + number of electron 761.9999991 magnetization -0.0000000 + augmentation part -16.3838212 magnetization -0.0790400 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55095.81662043 + -Hartree energ DENC = -10730.15600026 + -exchange EXHF = 2069.18621581 + -V(xc)+E(xc) XCENC = 1528.16175063 + PAW double counting = 61037.26090475 -60428.49923592 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.03159852 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.78162593 eV + + energy without entropy = -1020.78162593 energy(sigma->0) = -1020.78162593 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 31( 6) --------------------------------------- + + + POTLOK: cpu time 0.2945: real time 0.2951 + SETDIJ: cpu time 3.7034: real time 3.7049 + EDDAV: cpu time 28.0640: real time 28.0828 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.1417: real time 32.1626 + + eigenvalue-minimisations : 3560 + total energy-change (2. order) :-0.2579187E-02 (-0.3452082E-02) + number of electron 761.9999991 magnetization -0.0000000 + augmentation part -16.3930381 magnetization -0.0826200 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55095.81662043 + -Hartree energ DENC = -10730.44878290 + -exchange EXHF = 2069.18647166 + -V(xc)+E(xc) XCENC = 1528.16710369 + PAW double counting = 61034.27622383 -60425.54439786 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.71716111 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.78420512 eV + + energy without entropy = -1020.78420512 energy(sigma->0) = -1020.78420512 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 31( 7) --------------------------------------- + + + POTLOK: cpu time 0.2788: real time 0.2953 + SETDIJ: cpu time 3.6997: real time 3.7010 + EDDAV: cpu time 27.8091: real time 27.8282 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.8674: real time 31.9043 + + eigenvalue-minimisations : 3344 + total energy-change (2. order) : 0.3951036E-04 (-0.2134976E-02) + number of electron 761.9999991 magnetization -0.0000000 + augmentation part -16.3962464 magnetization -0.0808110 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55095.81662043 + -Hartree energ DENC = -10730.44314499 + -exchange EXHF = 2069.15806053 + -V(xc)+E(xc) XCENC = 1528.17265753 + PAW double counting = 61032.00019410 -60423.26420264 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.70406771 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.78416560 eV + + energy without entropy = -1020.78416560 energy(sigma->0) = -1020.78416560 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 31( 8) --------------------------------------- + + + POTLOK: cpu time 0.2817: real time 0.2948 + SETDIJ: cpu time 3.7011: real time 3.7025 + EDDAV: cpu time 27.8925: real time 27.9112 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.9550: real time 31.9883 + + eigenvalue-minimisations : 3440 + total energy-change (2. order) :-0.1543197E-02 (-0.1019044E-02) + number of electron 761.9999991 magnetization -0.0000000 + augmentation part -16.3899621 magnetization -0.0751940 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55095.81662043 + -Hartree energ DENC = -10730.35866960 + -exchange EXHF = 2069.17594927 + -V(xc)+E(xc) XCENC = 1528.17901867 + PAW double counting = 61030.36335945 -60421.62468417 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.81701999 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.78570880 eV + + energy without entropy = -1020.78570880 energy(sigma->0) = -1020.78570880 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 31( 9) --------------------------------------- + + + POTLOK: cpu time 0.2803: real time 0.2936 + SETDIJ: cpu time 3.7047: real time 3.7060 + EDDAV: cpu time 27.7264: real time 27.7467 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.7901: real time 31.8250 + + eigenvalue-minimisations : 3240 + total energy-change (2. order) :-0.1970237E-03 (-0.1101201E-02) + number of electron 761.9999991 magnetization -0.0000000 + augmentation part -16.3832018 magnetization -0.0727300 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55095.81662043 + -Hartree energ DENC = -10730.33561035 + -exchange EXHF = 2069.19784106 + -V(xc)+E(xc) XCENC = 1528.18208311 + PAW double counting = 61029.69661360 -60420.98016600 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.84300481 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.78590583 eV + + energy without entropy = -1020.78590583 energy(sigma->0) = -1020.78590583 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 31( 10) --------------------------------------- + + + POTLOK: cpu time 0.2789: real time 0.2959 + SETDIJ: cpu time 3.6996: real time 3.7015 + EDDAV: cpu time 27.3721: real time 27.3931 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0769: real time 0.0769 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.4294: real time 31.4694 + + eigenvalue-minimisations : 3072 + total energy-change (2. order) :-0.2693710E-03 (-0.1027508E-02) + number of electron 761.9999991 magnetization -0.0000000 + augmentation part -16.3802283 magnetization -0.0738658 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55095.81662043 + -Hartree energ DENC = -10730.39734023 + -exchange EXHF = 2069.20267208 + -V(xc)+E(xc) XCENC = 1528.18026527 + PAW double counting = 61029.51775029 -60420.83059439 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.75526579 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.78617520 eV + + energy without entropy = -1020.78617520 energy(sigma->0) = -1020.78617520 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 31( 11) --------------------------------------- + + + POTLOK: cpu time 0.2988: real time 0.2989 + SETDIJ: cpu time 3.7032: real time 3.7051 + EDDAV: cpu time 27.4420: real time 27.4624 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0765: real time 0.0765 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.5227: real time 31.5452 + + eigenvalue-minimisations : 3152 + total energy-change (2. order) :-0.6965844E-03 (-0.4921369E-03) + number of electron 761.9999991 magnetization -0.0000000 + augmentation part -16.3847181 magnetization -0.0751341 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55095.81662043 + -Hartree energ DENC = -10730.47116137 + -exchange EXHF = 2069.17366691 + -V(xc)+E(xc) XCENC = 1528.17569647 + PAW double counting = 61029.28224473 -60420.61106094 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.63259517 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.78687178 eV + + energy without entropy = -1020.78687178 energy(sigma->0) = -1020.78687178 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 31( 12) --------------------------------------- + + + POTLOK: cpu time 0.2813: real time 0.2960 + SETDIJ: cpu time 3.7022: real time 3.7041 + EDDAV: cpu time 27.4666: real time 27.4866 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.5289: real time 31.5654 + + eigenvalue-minimisations : 3048 + total energy-change (2. order) : 0.6575923E-05 (-0.3660311E-03) + number of electron 761.9999991 magnetization -0.0000000 + augmentation part -16.3865121 magnetization -0.0734137 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55095.81662043 + -Hartree energ DENC = -10730.51339782 + -exchange EXHF = 2069.17631733 + -V(xc)+E(xc) XCENC = 1528.17861110 + PAW double counting = 61028.98363921 -60420.30847164 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.59990097 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.78686521 eV + + energy without entropy = -1020.78686521 energy(sigma->0) = -1020.78686521 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 31( 13) --------------------------------------- + + + POTLOK: cpu time 0.2964: real time 0.2966 + SETDIJ: cpu time 3.7040: real time 3.7057 + EDDAV: cpu time 27.5501: real time 27.5686 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.6293: real time 31.6496 + + eigenvalue-minimisations : 3136 + total energy-change (2. order) :-0.4667796E-03 (-0.2755835E-03) + number of electron 761.9999991 magnetization -0.0000000 + augmentation part -16.3831744 magnetization -0.0700753 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55095.81662043 + -Hartree energ DENC = -10730.54731319 + -exchange EXHF = 2069.19893034 + -V(xc)+E(xc) XCENC = 1528.18526182 + PAW double counting = 61028.78250160 -60420.10367968 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.59937044 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.78733199 eV + + energy without entropy = -1020.78733199 energy(sigma->0) = -1020.78733199 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 31( 14) --------------------------------------- + + + POTLOK: cpu time 0.2784: real time 0.2962 + SETDIJ: cpu time 3.7064: real time 3.7077 + EDDAV: cpu time 27.3556: real time 27.3750 + DOS: cpu time 0.0015: real time 0.0015 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.4201: real time 31.4586 + + eigenvalue-minimisations : 2992 + total energy-change (2. order) :-0.1106965E-03 (-0.3957687E-03) + number of electron 761.9999991 magnetization -0.0000000 + augmentation part -16.3789730 magnetization -0.0683416 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55095.81662043 + -Hartree energ DENC = -10730.56596357 + -exchange EXHF = 2069.20848953 + -V(xc)+E(xc) XCENC = 1528.18758801 + PAW double counting = 61028.81196732 -60420.14397611 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.58188544 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.78744268 eV + + energy without entropy = -1020.78744268 energy(sigma->0) = -1020.78744268 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 31( 15) --------------------------------------- + + + POTLOK: cpu time 0.2809: real time 0.2953 + SETDIJ: cpu time 3.7068: real time 3.7085 + EDDAV: cpu time 27.2075: real time 27.2244 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0770: real time 0.0770 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.2744: real time 31.3075 + + eigenvalue-minimisations : 2888 + total energy-change (2. order) :-0.1472778E-03 (-0.3402777E-03) + number of electron 761.9999991 magnetization -0.0000000 + augmentation part -16.3771250 magnetization -0.0691554 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55095.81662043 + -Hartree energ DENC = -10730.60674749 + -exchange EXHF = 2069.20415962 + -V(xc)+E(xc) XCENC = 1528.18553899 + PAW double counting = 61028.95519224 -60420.30359725 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.51847364 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.78758996 eV + + energy without entropy = -1020.78758996 energy(sigma->0) = -1020.78758996 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 31( 16) --------------------------------------- + + + POTLOK: cpu time 0.2812: real time 0.2960 + SETDIJ: cpu time 3.7041: real time 3.7058 + EDDAV: cpu time 27.2111: real time 27.2290 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0886: real time 0.0887 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.2872: real time 31.3216 + + eigenvalue-minimisations : 2888 + total energy-change (2. order) :-0.2459439E-03 (-0.1858690E-03) + number of electron 761.9999991 magnetization -0.0000000 + augmentation part -16.3796676 magnetization -0.0695846 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55095.81662043 + -Hartree energ DENC = -10730.64444926 + -exchange EXHF = 2069.18624293 + -V(xc)+E(xc) XCENC = 1528.18255915 + PAW double counting = 61029.03862792 -60420.39602113 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.45113309 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.78783590 eV + + energy without entropy = -1020.78783590 energy(sigma->0) = -1020.78783590 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 31( 17) --------------------------------------- + + + POTLOK: cpu time 0.2915: real time 0.3093 + SETDIJ: cpu time 3.7158: real time 3.7171 + EDDAV: cpu time 27.3069: real time 27.3238 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0770: real time 0.0770 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.3932: real time 31.4292 + + eigenvalue-minimisations : 2984 + total energy-change (2. order) :-0.3578163E-04 (-0.1290683E-03) + number of electron 761.9999991 magnetization -0.0000000 + augmentation part -16.3802427 magnetization -0.0683152 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55095.81662043 + -Hartree energ DENC = -10730.67698494 + -exchange EXHF = 2069.19176285 + -V(xc)+E(xc) XCENC = 1528.18488279 + PAW double counting = 61029.02468020 -60420.37963474 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.42891542 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.78787168 eV + + energy without entropy = -1020.78787168 energy(sigma->0) = -1020.78787168 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 31( 18) --------------------------------------- + + + POTLOK: cpu time 0.2961: real time 0.2962 + SETDIJ: cpu time 3.7055: real time 3.7074 + EDDAV: cpu time 27.4601: real time 27.4780 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0770: real time 0.0770 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.5408: real time 31.5606 + + eigenvalue-minimisations : 3080 + total energy-change (2. order) :-0.1821677E-03 (-0.1105329E-03) + number of electron 761.9999991 magnetization -0.0000000 + augmentation part -16.3779358 magnetization -0.0661446 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55095.81662043 + -Hartree energ DENC = -10730.70377426 + -exchange EXHF = 2069.20585946 + -V(xc)+E(xc) XCENC = 1528.18918432 + PAW double counting = 61029.01964197 -60420.37383307 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.42146984 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.78805385 eV + + energy without entropy = -1020.78805385 energy(sigma->0) = -1020.78805385 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 31( 19) --------------------------------------- + + + POTLOK: cpu time 0.2839: real time 0.2973 + SETDIJ: cpu time 3.7026: real time 3.7040 + EDDAV: cpu time 27.3716: real time 27.3900 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.4379: real time 31.4711 + + eigenvalue-minimisations : 2888 + total energy-change (2. order) :-0.5180571E-04 (-0.1531936E-03) + number of electron 761.9999991 magnetization -0.0000000 + augmentation part -16.3752818 magnetization -0.0652021 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55095.81662043 + -Hartree energ DENC = -10730.72034163 + -exchange EXHF = 2069.21019914 + -V(xc)+E(xc) XCENC = 1528.19037696 + PAW double counting = 61029.10416631 -60420.46616006 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.40268395 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.78810566 eV + + energy without entropy = -1020.78810566 energy(sigma->0) = -1020.78810566 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 31( 20) --------------------------------------- + + + POTLOK: cpu time 0.2814: real time 0.2957 + SETDIJ: cpu time 3.7017: real time 3.7035 + EDDAV: cpu time 27.2895: real time 27.3079 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0767: real time 0.0767 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.3514: real time 31.3859 + + eigenvalue-minimisations : 2904 + total energy-change (2. order) :-0.7225469E-04 (-0.1217031E-03) + number of electron 761.9999991 magnetization -0.0000000 + augmentation part -16.3744252 magnetization -0.0654856 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55095.81662043 + -Hartree energ DENC = -10730.74669406 + -exchange EXHF = 2069.20621148 + -V(xc)+E(xc) XCENC = 1528.18907023 + PAW double counting = 61029.22541201 -60420.59807660 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.36043854 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.78817791 eV + + energy without entropy = -1020.78817791 energy(sigma->0) = -1020.78817791 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 31( 21) --------------------------------------- + + + POTLOK: cpu time 0.2808: real time 0.2965 + SETDIJ: cpu time 3.7087: real time 3.7100 + EDDAV: cpu time 27.2362: real time 27.2537 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0770: real time 0.0770 + MIXING: cpu time 0.0009: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.3049: real time 31.3394 + + eigenvalue-minimisations : 2960 + total energy-change (2. order) :-0.9301075E-04 (-0.7069834E-04) + number of electron 761.9999991 magnetization -0.0000000 + augmentation part -16.3758799 magnetization -0.0656580 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55095.81662043 + -Hartree energ DENC = -10730.77286717 + -exchange EXHF = 2069.19678724 + -V(xc)+E(xc) XCENC = 1528.18749950 + PAW double counting = 61029.29220193 -60420.67008735 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.31814264 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.78827092 eV + + energy without entropy = -1020.78827092 energy(sigma->0) = -1020.78827092 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 31( 22) --------------------------------------- + + + POTLOK: cpu time 0.2819: real time 0.2969 + SETDIJ: cpu time 3.7022: real time 3.7041 + EDDAV: cpu time 27.3591: real time 27.3782 + DOS: cpu time 0.0013: real time 0.0012 + CHARGE: cpu time 0.0794: real time 0.0794 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.4249: real time 31.4608 + + eigenvalue-minimisations : 3040 + total energy-change (2. order) :-0.2403078E-04 (-0.4782406E-04) + number of electron 761.9999991 magnetization -0.0000000 + augmentation part -16.3760372 magnetization -0.0648419 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55095.81662043 + -Hartree energ DENC = -10730.79412020 + -exchange EXHF = 2069.20060303 + -V(xc)+E(xc) XCENC = 1528.18915064 + PAW double counting = 61029.30019493 -60420.67695728 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.30350364 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.78829495 eV + + energy without entropy = -1020.78829495 energy(sigma->0) = -1020.78829495 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 31( 23) --------------------------------------- + + + POTLOK: cpu time 0.2952: real time 0.2953 + SETDIJ: cpu time 3.7030: real time 3.7047 + EDDAV: cpu time 27.2374: real time 27.2553 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.3155: real time 31.3352 + + eigenvalue-minimisations : 2960 + total energy-change (2. order) :-0.7097637E-04 (-0.4335688E-04) + number of electron 761.9999991 magnetization -0.0000000 + augmentation part -16.3745871 magnetization -0.0635006 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55095.81662043 + -Hartree energ DENC = -10730.81082805 + -exchange EXHF = 2069.20870277 + -V(xc)+E(xc) XCENC = 1528.19168618 + PAW double counting = 61029.31060686 -60420.68758957 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.29728170 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.78836593 eV + + energy without entropy = -1020.78836593 energy(sigma->0) = -1020.78836593 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 31( 24) --------------------------------------- + + + POTLOK: cpu time 0.2821: real time 0.2962 + SETDIJ: cpu time 3.7060: real time 3.7074 + EDDAV: cpu time 27.0973: real time 27.1186 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.1642: real time 31.2009 + + eigenvalue-minimisations : 2808 + total energy-change (2. order) :-0.2292074E-04 (-0.5792651E-04) + number of electron 761.9999991 magnetization -0.0000000 + augmentation part -16.3730001 magnetization -0.0628498 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55095.81662043 + -Hartree energ DENC = -10730.82260180 + -exchange EXHF = 2069.21114742 + -V(xc)+E(xc) XCENC = 1528.19236216 + PAW double counting = 61029.37101549 -60420.75315699 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.28349271 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.78838885 eV + + energy without entropy = -1020.78838885 energy(sigma->0) = -1020.78838885 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 31( 25) --------------------------------------- + + + POTLOK: cpu time 0.2959: real time 0.2960 + SETDIJ: cpu time 3.7022: real time 3.7043 + EDDAV: cpu time 27.1982: real time 27.2160 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0770: real time 0.0770 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.2754: real time 31.2954 + + eigenvalue-minimisations : 2896 + total energy-change (2. order) :-0.3255907E-04 (-0.4468812E-04) + number of electron 761.9999991 magnetization -0.0000000 + augmentation part -16.3725526 magnetization -0.0629894 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55095.81662043 + -Hartree energ DENC = -10730.83894764 + -exchange EXHF = 2069.20816499 + -V(xc)+E(xc) XCENC = 1528.19149532 + PAW double counting = 61029.44573519 -60420.83440273 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.25680411 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.78842141 eV + + energy without entropy = -1020.78842141 energy(sigma->0) = -1020.78842141 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 31( 26) --------------------------------------- + + + POTLOK: cpu time 0.2812: real time 0.2964 + SETDIJ: cpu time 3.6987: real time 3.7006 + EDDAV: cpu time 27.2463: real time 27.2644 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0779: real time 0.0779 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.3061: real time 31.3413 + + eigenvalue-minimisations : 2944 + total energy-change (2. order) :-0.3522634E-04 (-0.2678198E-04) + number of electron 761.9999991 magnetization -0.0000000 + augmentation part -16.3734117 magnetization -0.0630500 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55095.81662043 + -Hartree energ DENC = -10730.85589687 + -exchange EXHF = 2069.20309410 + -V(xc)+E(xc) XCENC = 1528.19070179 + PAW double counting = 61029.48768079 -60420.87944079 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.23093322 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.78845664 eV + + energy without entropy = -1020.78845664 energy(sigma->0) = -1020.78845664 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 31( 27) --------------------------------------- + + + POTLOK: cpu time 0.2813: real time 0.2981 + SETDIJ: cpu time 3.7514: real time 3.7527 + EDDAV: cpu time 27.3016: real time 27.3194 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0779: real time 0.0779 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.4144: real time 31.4503 + + eigenvalue-minimisations : 2968 + total energy-change (2. order) :-0.1318323E-04 (-0.1823560E-04) + number of electron 761.9999991 magnetization -0.0000000 + augmentation part -16.3734194 magnetization -0.0624759 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55095.81662043 + -Hartree energ DENC = -10730.86899393 + -exchange EXHF = 2069.20559068 + -V(xc)+E(xc) XCENC = 1528.19177118 + PAW double counting = 61029.49916984 -60420.89034426 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.22200091 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.78846982 eV + + energy without entropy = -1020.78846982 energy(sigma->0) = -1020.78846982 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 31( 28) --------------------------------------- + + + POTLOK: cpu time 0.2812: real time 0.2951 + SETDIJ: cpu time 3.7047: real time 3.7063 + EDDAV: cpu time 27.0456: real time 27.0618 + DOS: cpu time 0.0013: real time 0.0012 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.1113: real time 31.1431 + + eigenvalue-minimisations : 2800 + total energy-change (2. order) :-0.2794181E-04 (-0.1723868E-04) + number of electron 761.9999991 magnetization -0.0000000 + augmentation part -16.3725115 magnetization -0.0616634 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55095.81662043 + -Hartree energ DENC = -10730.87899311 + -exchange EXHF = 2069.21033809 + -V(xc)+E(xc) XCENC = 1528.19326493 + PAW double counting = 61029.51164544 -60420.90325107 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.21783961 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.78849776 eV + + energy without entropy = -1020.78849776 energy(sigma->0) = -1020.78849776 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 31( 29) --------------------------------------- + + + POTLOK: cpu time 0.2941: real time 0.2942 + SETDIJ: cpu time 3.6999: real time 3.7015 + EDDAV: cpu time 27.0940: real time 27.1136 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.1678: real time 31.1892 + + eigenvalue-minimisations : 2808 + total energy-change (2. order) :-0.1044757E-04 (-0.2210535E-04) + number of electron 761.9999991 magnetization -0.0000000 + augmentation part -16.3716107 magnetization -0.0612658 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55095.81662043 + -Hartree energ DENC = -10730.88633827 + -exchange EXHF = 2069.21154078 + -V(xc)+E(xc) XCENC = 1528.19361335 + PAW double counting = 61029.55130935 -60420.94620899 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.20876200 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.78850821 eV + + energy without entropy = -1020.78850821 energy(sigma->0) = -1020.78850821 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 31( 30) --------------------------------------- + + + POTLOK: cpu time 0.2943: real time 0.2945 + SETDIJ: cpu time 3.7044: real time 3.7063 + EDDAV: cpu time 27.2198: real time 27.2415 + DOS: cpu time 0.0070: real time 0.0073 + CHARGE: cpu time 0.0869: real time 0.0874 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.3149: real time 31.3395 + + eigenvalue-minimisations : 2856 + total energy-change (2. order) :-0.1483913E-04 (-0.1647669E-04) + number of electron 761.9999991 magnetization -0.0000000 + augmentation part -16.3714453 magnetization -0.0612762 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55095.81662043 + -Hartree energ DENC = -10730.89623358 + -exchange EXHF = 2069.20949574 + -V(xc)+E(xc) XCENC = 1528.19303886 + PAW double counting = 61029.59555903 -60420.99429570 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.19242497 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.78852305 eV + + energy without entropy = -1020.78852305 energy(sigma->0) = -1020.78852305 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 31( 31) --------------------------------------- + + + POTLOK: cpu time 0.2900: real time 0.3040 + SETDIJ: cpu time 3.7086: real time 3.7104 + EDDAV: cpu time 27.1775: real time 27.1978 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0800: real time 0.0800 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.2566: real time 31.2928 + + eigenvalue-minimisations : 2856 + total energy-change (2. order) :-0.1393893E-04 (-0.1054396E-04) + number of electron 761.9999991 magnetization -0.0000000 + augmentation part -16.3719025 magnetization -0.0613312 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55095.81662043 + -Hartree energ DENC = -10730.90707461 + -exchange EXHF = 2069.20693340 + -V(xc)+E(xc) XCENC = 1528.19263415 + PAW double counting = 61029.61508881 -60421.01543585 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.17702046 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.78853699 eV + + energy without entropy = -1020.78853699 energy(sigma->0) = -1020.78853699 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 31( 32) --------------------------------------- + + + POTLOK: cpu time 0.2955: real time 0.2956 + SETDIJ: cpu time 3.7091: real time 3.7109 + EDDAV: cpu time 27.1252: real time 27.1435 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.2097: real time 31.2299 + + eigenvalue-minimisations : 2768 + total energy-change (2. order) :-0.7287794E-05 (-0.7367899E-05) + number of electron 761.9999991 magnetization -0.0000000 + augmentation part -16.3718647 magnetization -0.0609651 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55095.81662043 + -Hartree energ DENC = -10730.91498467 + -exchange EXHF = 2069.20854161 + -V(xc)+E(xc) XCENC = 1528.19335642 + PAW double counting = 61029.62393564 -60421.02399623 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.17173461 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.78854428 eV + + energy without entropy = -1020.78854428 energy(sigma->0) = -1020.78854428 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 31( 33) --------------------------------------- + + + POTLOK: cpu time 0.2824: real time 0.2954 + SETDIJ: cpu time 3.7035: real time 3.7054 + EDDAV: cpu time 26.7405: real time 26.7578 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0769: real time 0.0769 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.8054: real time 30.8376 + + eigenvalue-minimisations : 2528 + total energy-change (2. order) :-0.1169422E-04 (-0.7247741E-05) + number of electron 761.9999991 magnetization -0.0000000 + augmentation part -16.3712919 magnetization -0.0604833 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55095.81662043 + -Hartree energ DENC = -10730.92084096 + -exchange EXHF = 2069.21131903 + -V(xc)+E(xc) XCENC = 1528.19421407 + PAW double counting = 61029.63541848 -60421.03589127 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.16911290 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.78855597 eV + + energy without entropy = -1020.78855597 energy(sigma->0) = -1020.78855597 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 31( 34) --------------------------------------- + + + POTLOK: cpu time 0.2792: real time 0.2948 + SETDIJ: cpu time 3.7037: real time 3.7057 + EDDAV: cpu time 26.8103: real time 26.8289 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0767: real time 0.0768 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.8720: real time 30.9083 + + eigenvalue-minimisations : 2680 + total energy-change (2. order) :-0.5279565E-05 (-0.8906820E-05) + number of electron 761.9999991 magnetization -0.0000000 + augmentation part -16.3707884 magnetization -0.0602534 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55095.81662043 + -Hartree energ DENC = -10730.92522661 + -exchange EXHF = 2069.21182589 + -V(xc)+E(xc) XCENC = 1528.19438287 + PAW double counting = 61029.66048013 -60421.06305100 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.16331010 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.78856125 eV + + energy without entropy = -1020.78856125 energy(sigma->0) = -1020.78856125 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 31( 35) --------------------------------------- + + + POTLOK: cpu time 0.2966: real time 0.2968 + SETDIJ: cpu time 3.7044: real time 3.7063 + EDDAV: cpu time 26.9691: real time 26.9887 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0768: real time 0.0768 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.0490: real time 31.0708 + + eigenvalue-minimisations : 2736 + total energy-change (2. order) :-0.7372623E-05 (-0.6425113E-05) + number of electron 761.9999991 magnetization -0.0000000 + augmentation part -16.3707481 magnetization -0.0602656 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55095.81662043 + -Hartree energ DENC = -10730.93083527 + -exchange EXHF = 2069.21031561 + -V(xc)+E(xc) XCENC = 1528.19397863 + PAW double counting = 61029.68540844 -60421.09018731 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.15358630 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.78856862 eV + + energy without entropy = -1020.78856862 energy(sigma->0) = -1020.78856862 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 31( 36) --------------------------------------- + + + POTLOK: cpu time 0.2822: real time 0.2964 + SETDIJ: cpu time 3.7708: real time 3.7727 + EDDAV: cpu time 26.6629: real time 26.6821 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.7954: real time 30.8307 + + eigenvalue-minimisations : 2456 + total energy-change (2. order) :-0.6021635E-05 (-0.4472733E-05) + number of electron 761.9999991 magnetization -0.0000000 + augmentation part -16.3710164 magnetization -0.0602759 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55095.81662043 + -Hartree energ DENC = -10730.93755408 + -exchange EXHF = 2069.20912962 + -V(xc)+E(xc) XCENC = 1528.19380156 + PAW double counting = 61029.69448191 -60421.10005877 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.14471245 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.78857464 eV + + energy without entropy = -1020.78857464 energy(sigma->0) = -1020.78857464 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 31( 37) --------------------------------------- + + + POTLOK: cpu time 0.2959: real time 0.2960 + SETDIJ: cpu time 3.7059: real time 3.7077 + EDDAV: cpu time 26.4913: real time 26.5087 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0763: real time 0.0763 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 30.5716: real time 30.5910 + + eigenvalue-minimisations : 2224 + total energy-change (2. order) :-0.4394665E-05 (-0.3320864E-05) + number of electron 761.9999991 magnetization -0.0000000 + augmentation part -16.3709695 magnetization -0.0600315 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55095.81662043 + -Hartree energ DENC = -10730.94236934 + -exchange EXHF = 2069.21026562 + -V(xc)+E(xc) XCENC = 1528.19426754 + PAW double counting = 61029.70228125 -60421.10765721 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.14170448 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.78857904 eV + + energy without entropy = -1020.78857904 energy(sigma->0) = -1020.78857904 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 31( 38) --------------------------------------- + + + POTLOK: cpu time 0.2812: real time 0.2957 + SETDIJ: cpu time 3.7024: real time 3.7042 + EDDAV: cpu time 26.3170: real time 26.3354 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.3806: real time 30.4154 + + eigenvalue-minimisations : 2240 + total energy-change (2. order) :-0.5528298E-05 (-0.3434570E-05) + number of electron 761.9999991 magnetization -0.0000000 + augmentation part -16.3706006 magnetization -0.0597439 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55095.81662043 + -Hartree energ DENC = -10730.94675846 + -exchange EXHF = 2069.21216010 + -V(xc)+E(xc) XCENC = 1528.19482334 + PAW double counting = 61029.71465887 -60421.12035205 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.13945393 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.78858457 eV + + energy without entropy = -1020.78858457 energy(sigma->0) = -1020.78858457 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 31( 39) --------------------------------------- + + + POTLOK: cpu time 0.2813: real time 0.2958 + SETDIJ: cpu time 3.7045: real time 3.7063 + EDDAV: cpu time 26.5935: real time 26.6124 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0769: real time 0.0769 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.6583: real time 30.6936 + + eigenvalue-minimisations : 2432 + total energy-change (2. order) :-0.3003412E-05 (-0.4055419E-05) + number of electron 761.9999991 magnetization -0.0000000 + augmentation part -16.3703180 magnetization -0.0596344 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55095.81662043 + -Hartree energ DENC = -10730.94940801 + -exchange EXHF = 2069.21214375 + -V(xc)+E(xc) XCENC = 1528.19487412 + PAW double counting = 61029.73135114 -60421.13837616 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.13550999 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.78858757 eV + + energy without entropy = -1020.78858757 energy(sigma->0) = -1020.78858757 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 31( 40) --------------------------------------- + + + POTLOK: cpu time 0.2801: real time 0.2958 + SETDIJ: cpu time 3.7769: real time 3.7782 + EDDAV: cpu time 26.4316: real time 26.4498 + DOS: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 30.4898: real time 30.5251 + + eigenvalue-minimisations : 2320 + total energy-change (2. order) :-0.4133584E-05 (-0.2850739E-05) + number of electron 761.9999991 magnetization -0.0000000 + augmentation part -16.3703180 magnetization -0.0596344 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55095.81662043 + -Hartree energ DENC = -10730.95176629 + -exchange EXHF = 2069.21076954 + -V(xc)+E(xc) XCENC = 1528.19454006 + PAW double counting = 61029.74286754 -60421.15115811 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4694.13018201 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.78859170 eV + + energy without entropy = -1020.78859170 energy(sigma->0) = -1020.78859170 + exchange ACFDT corr. = 0.00000000 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+-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9718: real time 3.9738 + + +-------------------------------------------------------------------------------------------------------- + + + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0312: real time 0.0994 + FEWALD: cpu time 0.0060: real time 0.0061 + + real space projection operators: + total allocation : 64526.38 KBytes + max/ min on nodes : 4811.88 3677.19 + + ORTHCH: cpu time 0.2135: real time 0.2140 + LOOP+: cpu time 1318.0829: real time 1319.4373 + + +--------------------------------------- Ionic step 32 ------------------------------------------- + + + + +--------------------------------------- Iteration 32( 1) --------------------------------------- + + + POTLOK: cpu time 0.2715: real time 0.2715 + SETDIJ: cpu time 3.7070: real time 3.7090 + EDDAV: cpu time 25.9449: real time 25.9624 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0765: real time 0.0775 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.0022: real time 30.0227 + + eigenvalue-minimisations : 1952 + total energy-change (2. order) : 0.1081396E+01 (-0.7299044E+01) + number of electron 761.9999981 magnetization -0.0000000 + augmentation part -16.3972634 magnetization -0.0577856 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.39308973 + -Hartree energ DENC = -10734.18182672 + -exchange EXHF = 2068.99852268 + -V(xc)+E(xc) XCENC = 1528.16494243 + PAW double counting = 61029.74827113 -60421.15693358 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4693.00003590 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1019.70719170 eV + + energy without entropy = -1019.70719170 energy(sigma->0) = -1019.70719170 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 32( 2) --------------------------------------- + + + POTLOK: cpu time 0.2807: real time 0.2950 + SETDIJ: cpu time 3.7052: real time 3.7071 + EDDAV: cpu time 27.4071: real time 27.4262 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0937: real time 0.0937 + MIXING: cpu time 0.0012: real time 0.0012 + -------------------------------------------- + LOOP: cpu time 31.4891: real time 31.5246 + + eigenvalue-minimisations : 3040 + total energy-change (2. order) :-0.1165703E+01 (-0.5225954E+00) + number of electron 761.9999975 magnetization -0.0000000 + augmentation part -16.3667126 magnetization -0.0494193 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.39308973 + -Hartree energ DENC = -10732.01659252 + -exchange EXHF = 2068.89993467 + -V(xc)+E(xc) XCENC = 1528.07290129 + PAW double counting = 61040.93280081 -60432.29820425 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4696.18360297 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.87289470 eV + + energy without entropy = -1020.87289470 energy(sigma->0) = -1020.87289470 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 32( 3) --------------------------------------- + + + POTLOK: cpu time 0.2853: real time 0.2992 + SETDIJ: cpu time 3.7048: real time 3.7067 + EDDAV: cpu time 27.7694: real time 27.7880 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0800: real time 0.0800 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 31.8420: real time 31.8764 + + eigenvalue-minimisations : 3320 + total energy-change (2. order) :-0.9219885E-01 (-0.5057081E-01) + number of electron 761.9999972 magnetization -0.0000000 + augmentation part -16.3296111 magnetization -0.0327932 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.39308973 + -Hartree energ DENC = -10733.94441494 + -exchange EXHF = 2069.52258747 + -V(xc)+E(xc) XCENC = 1528.18520371 + PAW double counting = 61037.62975107 -60429.02195999 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4695.05612914 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.96509355 eV + + energy without entropy = -1020.96509355 energy(sigma->0) = -1020.96509355 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 32( 4) --------------------------------------- + + + POTLOK: cpu time 0.3000: real time 0.3126 + SETDIJ: cpu time 3.7011: real time 3.7029 + EDDAV: cpu time 27.8616: real time 27.8806 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.9423: real time 31.9758 + + eigenvalue-minimisations : 3384 + total energy-change (2. order) : 0.4361477E-02 (-0.1528350E-01) + number of electron 761.9999970 magnetization -0.0000000 + augmentation part -16.3119907 magnetization -0.0248173 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.39308973 + -Hartree energ DENC = -10735.18663791 + -exchange EXHF = 2069.51473193 + -V(xc)+E(xc) XCENC = 1528.23551059 + PAW double counting = 61033.25132687 -60424.76011569 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4693.73541612 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.96073207 eV + + energy without entropy = -1020.96073207 energy(sigma->0) = -1020.96073207 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 32( 5) --------------------------------------- + + + POTLOK: cpu time 0.2796: real time 0.2949 + SETDIJ: cpu time 3.7089: real time 3.7107 + EDDAV: cpu time 27.7245: real time 27.7443 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0773: real time 0.0773 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.7925: real time 31.8295 + + eigenvalue-minimisations : 3264 + total energy-change (2. order) : 0.8240376E-03 (-0.8592013E-02) + number of electron 761.9999969 magnetization -0.0000000 + augmentation part -16.3138832 magnetization -0.0267683 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.39308973 + -Hartree energ DENC = -10735.66850543 + -exchange EXHF = 2069.41089632 + -V(xc)+E(xc) XCENC = 1528.22621053 + PAW double counting = 61030.97988547 -60422.60638755 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4693.02187564 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.95990804 eV + + energy without entropy = -1020.95990804 energy(sigma->0) = -1020.95990804 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 32( 6) --------------------------------------- + + + POTLOK: cpu time 0.2950: real time 0.2951 + SETDIJ: cpu time 3.6983: real time 3.7002 + EDDAV: cpu time 28.1226: real time 28.1408 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0779: real time 0.0779 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.1961: real time 32.2163 + + eigenvalue-minimisations : 3616 + total energy-change (2. order) :-0.3743156E-02 (-0.3580242E-02) + number of electron 761.9999968 magnetization -0.0000000 + augmentation part -16.3194903 magnetization -0.0323596 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.39308973 + -Hartree energ DENC = -10736.03189353 + -exchange EXHF = 2069.39732677 + -V(xc)+E(xc) XCENC = 1528.22659198 + PAW double counting = 61028.62663259 -60420.30085422 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.60132304 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.96365119 eV + + energy without entropy = -1020.96365119 energy(sigma->0) = -1020.96365119 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 32( 7) --------------------------------------- + + + POTLOK: cpu time 0.2915: real time 0.2947 + SETDIJ: cpu time 3.7088: real time 3.7106 + EDDAV: cpu time 28.0205: real time 28.0403 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0009: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.1004: real time 32.1252 + + eigenvalue-minimisations : 3512 + total energy-change (2. order) :-0.6797917E-03 (-0.1708323E-02) + number of electron 761.9999967 magnetization -0.0000000 + augmentation part -16.3245103 magnetization -0.0309767 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.39308973 + -Hartree energ DENC = -10736.14675478 + -exchange EXHF = 2069.37815386 + -V(xc)+E(xc) XCENC = 1528.23576982 + PAW double counting = 61026.94721254 -60418.62777538 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.47080531 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.96433098 eV + + energy without entropy = -1020.96433098 energy(sigma->0) = -1020.96433098 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 32( 8) --------------------------------------- + + + POTLOK: cpu time 0.2798: real time 0.2940 + SETDIJ: cpu time 3.7049: real time 3.7067 + EDDAV: cpu time 27.8166: real time 27.8352 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.8811: real time 31.9157 + + eigenvalue-minimisations : 3392 + total energy-change (2. order) :-0.7074177E-03 (-0.8365185E-03) + number of electron 761.9999967 magnetization -0.0000000 + augmentation part -16.3227235 magnetization -0.0266533 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.39308973 + -Hartree energ DENC = -10736.07594066 + -exchange EXHF = 2069.36775233 + -V(xc)+E(xc) XCENC = 1528.23942760 + PAW double counting = 61025.72413696 -60417.40168102 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.53860188 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.96503840 eV + + energy without entropy = -1020.96503840 energy(sigma->0) = -1020.96503840 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 32( 9) --------------------------------------- + + + POTLOK: cpu time 0.2782: real time 0.2947 + SETDIJ: cpu time 3.7129: real time 3.7148 + EDDAV: cpu time 27.9361: real time 27.9571 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0765: real time 0.0765 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.0057: real time 32.0451 + + eigenvalue-minimisations : 3464 + total energy-change (2. order) :-0.8600041E-03 (-0.4879800E-03) + number of electron 761.9999967 magnetization -0.0000000 + augmentation part -16.3164368 magnetization -0.0224854 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.39308973 + -Hartree energ DENC = -10736.02189335 + -exchange EXHF = 2069.38879597 + -V(xc)+E(xc) XCENC = 1528.24328799 + PAW double counting = 61025.22535836 -60416.91507648 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.60623915 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.96589841 eV + + energy without entropy = -1020.96589841 energy(sigma->0) = -1020.96589841 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 32( 10) --------------------------------------- + + + POTLOK: cpu time 0.2789: real time 0.2948 + SETDIJ: cpu time 3.6974: real time 3.6993 + EDDAV: cpu time 27.7015: real time 27.7211 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0767: real time 0.0767 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.7566: real time 31.7941 + + eigenvalue-minimisations : 3272 + total energy-change (2. order) :-0.2033259E-03 (-0.4914905E-03) + number of electron 761.9999967 magnetization -0.0000000 + augmentation part -16.3130206 magnetization -0.0207890 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.39308973 + -Hartree energ DENC = -10736.04853140 + -exchange EXHF = 2069.40082719 + -V(xc)+E(xc) XCENC = 1528.24342077 + PAW double counting = 61025.08833270 -60416.80219163 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.56782763 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.96610173 eV + + energy without entropy = -1020.96610173 energy(sigma->0) = -1020.96610173 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 32( 11) --------------------------------------- + + + POTLOK: cpu time 0.2958: real time 0.2960 + SETDIJ: cpu time 3.7064: real time 3.7084 + EDDAV: cpu time 27.5538: real time 27.5710 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0770: real time 0.0770 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.6352: real time 31.6545 + + eigenvalue-minimisations : 3224 + total energy-change (2. order) :-0.3714889E-03 (-0.3226393E-03) + number of electron 761.9999967 magnetization -0.0000000 + augmentation part -16.3129501 magnetization -0.0200928 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.39308973 + -Hartree energ DENC = -10736.12221329 + -exchange EXHF = 2069.39565744 + -V(xc)+E(xc) XCENC = 1528.24229967 + PAW double counting = 61025.04583957 -60416.77913446 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.46879042 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.96647322 eV + + energy without entropy = -1020.96647322 energy(sigma->0) = -1020.96647322 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 32( 12) --------------------------------------- + + + POTLOK: cpu time 0.2861: real time 0.2966 + SETDIJ: cpu time 3.7016: real time 3.7029 + EDDAV: cpu time 28.2402: real time 28.2597 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.3075: real time 32.3388 + + eigenvalue-minimisations : 3600 + total energy-change (2. order) :-0.2556808E-03 (-0.1662077E-03) + number of electron 761.9999967 magnetization -0.0000000 + augmentation part -16.3146965 magnetization -0.0194924 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.39308973 + -Hartree energ DENC = -10736.19509512 + -exchange EXHF = 2069.39145716 + -V(xc)+E(xc) XCENC = 1528.24295116 + PAW double counting = 61024.97190914 -60416.71216335 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.38565615 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.96672890 eV + + energy without entropy = -1020.96672890 energy(sigma->0) = -1020.96672890 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 32( 13) --------------------------------------- + + + POTLOK: cpu time 0.2951: real time 0.2953 + SETDIJ: cpu time 3.7025: real time 3.7042 + EDDAV: cpu time 27.8195: real time 27.8384 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0767: real time 0.0767 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.8961: real time 31.9168 + + eigenvalue-minimisations : 3400 + total energy-change (2. order) :-0.1307701E-03 (-0.1144650E-03) + number of electron 761.9999967 magnetization -0.0000000 + augmentation part -16.3146246 magnetization -0.0180933 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.39308973 + -Hartree energ DENC = -10736.23629966 + -exchange EXHF = 2069.39386035 + -V(xc)+E(xc) XCENC = 1528.24560806 + PAW double counting = 61024.87697425 -60416.61758327 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.34928766 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.96685967 eV + + energy without entropy = -1020.96685967 energy(sigma->0) = -1020.96685967 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 32( 14) --------------------------------------- + + + POTLOK: cpu time 0.2794: real time 0.2958 + SETDIJ: cpu time 3.7031: real time 3.7049 + EDDAV: cpu time 27.6548: real time 27.6725 + DOS: cpu time 0.0014: real time 0.0016 + CHARGE: cpu time 0.0767: real time 0.0767 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.7163: real time 31.7524 + + eigenvalue-minimisations : 3328 + total energy-change (2. order) :-0.1404724E-03 (-0.8442652E-04) + number of electron 761.9999967 magnetization -0.0000000 + augmentation part -16.3129950 magnetization -0.0163985 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.39308973 + -Hartree energ DENC = -10736.24522606 + -exchange EXHF = 2069.39648954 + -V(xc)+E(xc) XCENC = 1528.24694956 + PAW double counting = 61024.87407845 -60416.61664306 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.34251684 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.96700014 eV + + energy without entropy = -1020.96700014 energy(sigma->0) = -1020.96700014 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 32( 15) --------------------------------------- + + + POTLOK: cpu time 0.2899: real time 0.2965 + SETDIJ: cpu time 3.7363: real time 3.7381 + EDDAV: cpu time 27.3090: real time 27.3260 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0769: real time 0.0769 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.4144: real time 31.4398 + + eigenvalue-minimisations : 3056 + total energy-change (2. order) :-0.8334606E-04 (-0.7506215E-04) + number of electron 761.9999967 magnetization -0.0000000 + augmentation part -16.3115781 magnetization -0.0151689 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.39308973 + -Hartree energ DENC = -10736.26436263 + -exchange EXHF = 2069.40011282 + -V(xc)+E(xc) XCENC = 1528.24772662 + PAW double counting = 61024.94836966 -60416.69736282 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.32143540 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.96708349 eV + + energy without entropy = -1020.96708349 energy(sigma->0) = -1020.96708349 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 32( 16) --------------------------------------- + + + POTLOK: cpu time 0.2866: real time 0.2970 + SETDIJ: cpu time 3.7047: real time 3.7064 + EDDAV: cpu time 27.3148: real time 27.3320 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.3845: real time 31.4139 + + eigenvalue-minimisations : 3072 + total energy-change (2. order) :-0.6226137E-04 (-0.6073447E-04) + number of electron 761.9999967 magnetization -0.0000000 + augmentation part -16.3110457 magnetization -0.0145123 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.39308973 + -Hartree energ DENC = -10736.28925084 + -exchange EXHF = 2069.39947283 + -V(xc)+E(xc) XCENC = 1528.24754590 + PAW double counting = 61025.03169576 -60416.78741554 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.28906212 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.96714575 eV + + energy without entropy = -1020.96714575 energy(sigma->0) = -1020.96714575 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 32( 17) --------------------------------------- + + + POTLOK: cpu time 0.2780: real time 0.2955 + SETDIJ: cpu time 3.7059: real time 3.7072 + EDDAV: cpu time 27.4403: real time 27.4585 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.5029: real time 31.5399 + + eigenvalue-minimisations : 3176 + total energy-change (2. order) :-0.5482937E-04 (-0.3723547E-04) + number of electron 761.9999967 magnetization -0.0000000 + augmentation part -16.3112485 magnetization -0.0140135 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.39308973 + -Hartree energ DENC = -10736.31759985 + -exchange EXHF = 2069.39801130 + -V(xc)+E(xc) XCENC = 1528.24763976 + PAW double counting = 61025.08136906 -60416.84118596 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.25530315 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.96720058 eV + + energy without entropy = -1020.96720058 energy(sigma->0) = -1020.96720058 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 32( 18) --------------------------------------- + + + POTLOK: cpu time 0.2958: real time 0.2960 + SETDIJ: cpu time 3.6982: real time 3.7000 + EDDAV: cpu time 27.2785: real time 27.2957 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.1006: real time 0.1006 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 31.3756: real time 31.3946 + + eigenvalue-minimisations : 2984 + total energy-change (2. order) :-0.3354509E-04 (-0.2481033E-04) + number of electron 761.9999967 magnetization -0.0000000 + augmentation part -16.3111688 magnetization -0.0134052 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.39308973 + -Hartree energ DENC = -10736.33993254 + -exchange EXHF = 2069.39941100 + -V(xc)+E(xc) XCENC = 1528.24853073 + PAW double counting = 61025.11820204 -60416.87951602 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.23379760 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.96723413 eV + + energy without entropy = -1020.96723413 energy(sigma->0) = -1020.96723413 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 32( 19) --------------------------------------- + + + POTLOK: cpu time 0.3031: real time 0.3230 + SETDIJ: cpu time 3.7081: real time 3.7094 + EDDAV: cpu time 26.8478: real time 26.8647 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0779: real time 0.0779 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.9389: real time 30.9769 + + eigenvalue-minimisations : 2688 + total energy-change (2. order) :-0.2700173E-04 (-0.1859706E-04) + number of electron 761.9999967 magnetization -0.0000000 + augmentation part -16.3107070 magnetization -0.0126960 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.39308973 + -Hartree energ DENC = -10736.35027696 + -exchange EXHF = 2069.39941637 + -V(xc)+E(xc) XCENC = 1528.24912610 + PAW double counting = 61025.13342980 -60416.89611492 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.22270978 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.96726113 eV + + energy without entropy = -1020.96726113 energy(sigma->0) = -1020.96726113 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 32( 20) --------------------------------------- + + + POTLOK: cpu time 0.2775: real time 0.2945 + SETDIJ: cpu time 3.7123: real time 3.7136 + EDDAV: cpu time 26.7860: real time 26.8046 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0765: real time 0.0765 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.8546: real time 30.8914 + + eigenvalue-minimisations : 2584 + total energy-change (2. order) :-0.2020421E-04 (-0.1511027E-04) + number of electron 761.9999967 magnetization -0.0000000 + augmentation part -16.3101974 magnetization -0.0120988 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.39308973 + -Hartree energ DENC = -10736.35940800 + -exchange EXHF = 2069.40040994 + -V(xc)+E(xc) XCENC = 1528.24951629 + PAW double counting = 61025.16734954 -60416.93232123 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.21269612 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.96728133 eV + + energy without entropy = -1020.96728133 energy(sigma->0) = -1020.96728133 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 32( 21) --------------------------------------- + + + POTLOK: cpu time 0.2786: real time 0.2962 + SETDIJ: cpu time 3.6983: real time 3.7000 + EDDAV: cpu time 26.9042: real time 26.9229 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.9608: real time 30.9987 + + eigenvalue-minimisations : 2776 + total energy-change (2. order) :-0.1439157E-04 (-0.1235632E-04) + number of electron 761.9999967 magnetization -0.0000000 + augmentation part -16.3098573 magnetization -0.0117348 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.39308973 + -Hartree energ DENC = -10736.36947018 + -exchange EXHF = 2069.40066240 + -V(xc)+E(xc) XCENC = 1528.24964492 + PAW double counting = 61025.20379186 -60416.97136128 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.20043170 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.96729572 eV + + energy without entropy = -1020.96729572 energy(sigma->0) = -1020.96729572 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 32( 22) --------------------------------------- + + + POTLOK: cpu time 0.2821: real time 0.2952 + SETDIJ: cpu time 3.7042: real time 3.7062 + EDDAV: cpu time 26.5591: real time 26.5780 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0765: real time 0.0765 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.6241: real time 30.6582 + + eigenvalue-minimisations : 2528 + total energy-change (2. order) :-0.1214071E-04 (-0.8667441E-05) + number of electron 761.9999967 magnetization -0.0000000 + augmentation part -16.3097383 magnetization -0.0114426 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.39308973 + -Hartree energ DENC = -10736.37964603 + -exchange EXHF = 2069.40014391 + -V(xc)+E(xc) XCENC = 1528.24969156 + PAW double counting = 61025.23421003 -60417.00378762 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.18778798 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.96730786 eV + + energy without entropy = -1020.96730786 energy(sigma->0) = -1020.96730786 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 32( 23) --------------------------------------- + + + POTLOK: cpu time 0.2948: real time 0.2949 + SETDIJ: cpu time 3.7123: real time 3.7140 + EDDAV: cpu time 26.0706: real time 26.0877 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0790: real time 0.0790 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.1589: real time 30.1778 + + eigenvalue-minimisations : 2136 + total energy-change (2. order) :-0.8906977E-05 (-0.5999627E-05) + number of electron 761.9999967 magnetization -0.0000000 + augmentation part -16.3097118 magnetization -0.0111738 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.39308973 + -Hartree energ DENC = -10736.38881644 + -exchange EXHF = 2069.40046602 + -V(xc)+E(xc) XCENC = 1528.24998767 + PAW double counting = 61025.26186620 -60417.03266045 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.17802803 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.96731677 eV + + energy without entropy = -1020.96731677 energy(sigma->0) = -1020.96731677 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 32( 24) --------------------------------------- + + + POTLOK: cpu time 0.2785: real time 0.2948 + SETDIJ: cpu time 3.7068: real time 3.7086 + EDDAV: cpu time 25.9855: real time 26.0039 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0763: real time 0.0763 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.0493: real time 30.0858 + + eigenvalue-minimisations : 2056 + total energy-change (2. order) :-0.6960142E-05 (-0.4687032E-05) + number of electron 761.9999967 magnetization -0.0000000 + augmentation part -16.3095874 magnetization -0.0108749 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.39308973 + -Hartree energ DENC = -10736.39517641 + -exchange EXHF = 2069.40068559 + -V(xc)+E(xc) XCENC = 1528.25029536 + PAW double counting = 61025.27978022 -60417.05139605 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.17138071 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.96732373 eV + + energy without entropy = -1020.96732373 energy(sigma->0) = -1020.96732373 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 32( 25) --------------------------------------- + + + POTLOK: cpu time 0.2964: real time 0.2965 + SETDIJ: cpu time 3.6971: real time 3.6990 + EDDAV: cpu time 25.9989: real time 26.0171 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0781: real time 0.0781 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.0728: real time 30.0929 + + eigenvalue-minimisations : 2024 + total energy-change (2. order) :-0.5742675E-05 (-0.3824350E-05) + number of electron 761.9999967 magnetization -0.0000000 + augmentation part -16.3094219 magnetization -0.0106191 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.39308973 + -Hartree energ DENC = -10736.39962963 + -exchange EXHF = 2069.40086138 + -V(xc)+E(xc) XCENC = 1528.25045465 + PAW double counting = 61025.29302625 -60417.06552497 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.16638543 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.96732947 eV + + energy without entropy = -1020.96732947 energy(sigma->0) = -1020.96732947 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 32( 26) --------------------------------------- + + + POTLOK: cpu time 0.2804: real time 0.2942 + SETDIJ: cpu time 3.7045: real time 3.7066 + EDDAV: cpu time 26.1744: real time 26.1934 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.2381: real time 30.2730 + + eigenvalue-minimisations : 2184 + total energy-change (2. order) :-0.4673897E-05 (-0.3217715E-05) + number of electron 761.9999967 magnetization -0.0000000 + augmentation part -16.3093038 magnetization -0.0104359 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.39308973 + -Hartree energ DENC = -10736.40356058 + -exchange EXHF = 2069.40091544 + -V(xc)+E(xc) XCENC = 1528.25053143 + PAW double counting = 61025.30524875 -60417.07871635 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.16162109 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.96733415 eV + + energy without entropy = -1020.96733415 energy(sigma->0) = -1020.96733415 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 32( 27) --------------------------------------- + + + POTLOK: cpu time 0.2799: real time 0.2965 + SETDIJ: cpu time 3.7081: real time 3.7095 + EDDAV: cpu time 25.7130: real time 25.7308 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.7810: real time 29.8167 + + eigenvalue-minimisations : 1808 + total energy-change (2. order) :-0.3979650E-05 (-0.2506170E-05) + number of electron 761.9999967 magnetization -0.0000000 + augmentation part -16.3092607 magnetization -0.0102956 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.39308973 + -Hartree energ DENC = -10736.40674230 + -exchange EXHF = 2069.40070679 + -V(xc)+E(xc) XCENC = 1528.25053623 + PAW double counting = 61025.31575250 -60417.08999094 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.15746867 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.96733813 eV + + energy without entropy = -1020.96733813 energy(sigma->0) = -1020.96733813 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 32( 28) --------------------------------------- + + + POTLOK: cpu time 0.2785: real time 0.2958 + SETDIJ: cpu time 3.7062: real time 3.7075 + EDDAV: cpu time 25.5274: real time 25.5448 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0768: real time 0.0768 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.5909: real time 29.6269 + + eigenvalue-minimisations : 1680 + total energy-change (2. order) :-0.3383775E-05 (-0.2051180E-05) + number of electron 761.9999967 magnetization -0.0000000 + augmentation part -16.3092335 magnetization -0.0101920 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.39308973 + -Hartree energ DENC = -10736.40980782 + -exchange EXHF = 2069.40077783 + -V(xc)+E(xc) XCENC = 1528.25060625 + PAW double counting = 61025.32712435 -60417.10184221 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.15406817 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.96734151 eV + + energy without entropy = -1020.96734151 energy(sigma->0) = -1020.96734151 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 32( 29) --------------------------------------- + + + POTLOK: cpu time 0.2949: real time 0.2950 + SETDIJ: cpu time 3.7042: real time 3.7061 + EDDAV: cpu time 25.4982: real time 25.5156 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0937: real time 0.0943 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.5931: real time 29.6131 + + eigenvalue-minimisations : 1656 + total energy-change (2. order) :-0.2940770E-05 (-0.1749645E-05) + number of electron 761.9999967 magnetization -0.0000000 + augmentation part -16.3092002 magnetization -0.0100731 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.39308973 + -Hartree energ DENC = -10736.41234834 + -exchange EXHF = 2069.40085405 + -V(xc)+E(xc) XCENC = 1528.25070701 + PAW double counting = 61025.33532294 -60417.11037431 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.15137405 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.96734445 eV + + energy without entropy = -1020.96734445 energy(sigma->0) = -1020.96734445 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 32( 30) --------------------------------------- + + + POTLOK: cpu time 0.3436: real time 0.3437 + SETDIJ: cpu time 3.7024: real time 3.7043 + EDDAV: cpu time 25.3796: real time 25.3964 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0764: real time 0.0764 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.5042: real time 29.5230 + + eigenvalue-minimisations : 1544 + total energy-change (2. order) :-0.2621196E-05 (-0.1497778E-05) + number of electron 761.9999967 magnetization -0.0000000 + augmentation part -16.3091473 magnetization -0.0099607 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.39308973 + -Hartree energ DENC = -10736.41451483 + -exchange EXHF = 2069.40097274 + -V(xc)+E(xc) XCENC = 1528.25079033 + PAW double counting = 61025.33993338 -60417.11527625 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.14912070 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.96734707 eV + + energy without entropy = -1020.96734707 energy(sigma->0) = -1020.96734707 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 32( 31) --------------------------------------- + + + POTLOK: cpu time 0.2811: real time 0.2951 + SETDIJ: cpu time 3.7114: real time 3.7131 + EDDAV: cpu time 25.4533: real time 25.4699 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0767: real time 0.0767 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.5246: real time 29.5568 + + eigenvalue-minimisations : 1616 + total energy-change (2. order) :-0.2366186E-05 (-0.1358416E-05) + number of electron 761.9999967 magnetization -0.0000000 + augmentation part -16.3091070 magnetization -0.0098751 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.39308973 + -Hartree energ DENC = -10736.41626968 + -exchange EXHF = 2069.40103950 + -V(xc)+E(xc) XCENC = 1528.25084471 + PAW double counting = 61025.34355114 -60417.11921876 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.14716461 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.96734944 eV + + energy without entropy = -1020.96734944 energy(sigma->0) = -1020.96734944 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 32( 32) --------------------------------------- + + + POTLOK: cpu time 0.2962: real time 0.2963 + SETDIJ: cpu time 3.7041: real time 3.7060 + EDDAV: cpu time 25.2794: real time 25.2959 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.3597: real time 29.3781 + + eigenvalue-minimisations : 1488 + total energy-change (2. order) :-0.2150955E-05 (-0.1202611E-05) + number of electron 761.9999967 magnetization -0.0000000 + augmentation part -16.3090870 magnetization -0.0098112 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.39308973 + -Hartree energ DENC = -10736.41753173 + -exchange EXHF = 2069.40100336 + -V(xc)+E(xc) XCENC = 1528.25086083 + PAW double counting = 61025.34704309 -60417.12299521 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.14560020 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.96735159 eV + + energy without entropy = -1020.96735159 energy(sigma->0) = -1020.96735159 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 32( 33) --------------------------------------- + + + POTLOK: cpu time 0.2808: real time 0.2949 + SETDIJ: cpu time 3.7082: real time 3.7101 + EDDAV: cpu time 25.4559: real time 25.4721 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0767: real time 0.0772 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.5236: real time 29.5563 + + eigenvalue-minimisations : 1440 + total energy-change (2. order) :-0.1971832E-05 (-0.1081980E-05) + number of electron 761.9999967 magnetization -0.0000000 + augmentation part -16.3090837 magnetization -0.0097548 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.39308973 + -Hartree energ DENC = -10736.41842970 + -exchange EXHF = 2069.40092859 + -V(xc)+E(xc) XCENC = 1528.25086674 + PAW double counting = 61025.34986290 -60417.12601820 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.14443215 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.96735356 eV + + energy without entropy = -1020.96735356 energy(sigma->0) = -1020.96735356 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 32( 34) --------------------------------------- + + + POTLOK: cpu time 0.2788: real time 0.2955 + SETDIJ: cpu time 3.7054: real time 3.7071 + EDDAV: cpu time 25.2667: real time 25.2851 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.3308: real time 29.3676 + + eigenvalue-minimisations : 1400 + total energy-change (2. order) :-0.1807509E-05 (-0.9727074E-06) + number of electron 761.9999967 magnetization -0.0000000 + augmentation part -16.3090772 magnetization -0.0097039 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.39308973 + -Hartree energ DENC = -10736.41914886 + -exchange EXHF = 2069.40091205 + -V(xc)+E(xc) XCENC = 1528.25087096 + PAW double counting = 61025.35224355 -60417.12849572 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.14360561 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.96735537 eV + + energy without entropy = -1020.96735537 energy(sigma->0) = -1020.96735537 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 32( 35) --------------------------------------- + + + POTLOK: cpu time 0.2958: real time 0.2959 + SETDIJ: cpu time 3.7005: real time 3.7024 + EDDAV: cpu time 25.1537: real time 25.1705 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.2298: real time 29.2486 + + eigenvalue-minimisations : 1400 + total energy-change (2. order) :-0.1686232E-05 (-0.8974697E-06) + number of electron 761.9999967 magnetization -0.0000000 + augmentation part -16.3090552 magnetization -0.0096530 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.39308973 + -Hartree energ DENC = -10736.41988498 + -exchange EXHF = 2069.40098381 + -V(xc)+E(xc) XCENC = 1528.25090707 + PAW double counting = 61025.35369443 -60417.13003071 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.14289494 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.96735706 eV + + energy without entropy = -1020.96735706 energy(sigma->0) = -1020.96735706 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 32( 36) --------------------------------------- + + + POTLOK: cpu time 0.2785: real time 0.2956 + SETDIJ: cpu time 3.7000: real time 3.7018 + EDDAV: cpu time 25.0714: real time 25.0876 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0768: real time 0.0768 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.1289: real time 29.1640 + + eigenvalue-minimisations : 1384 + total energy-change (2. order) :-0.1574867E-05 (-0.8349098E-06) + number of electron 761.9999967 magnetization -0.0000000 + augmentation part -16.3090349 magnetization -0.0096106 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.39308973 + -Hartree energ DENC = -10736.42062250 + -exchange EXHF = 2069.40104364 + -V(xc)+E(xc) XCENC = 1528.25092897 + PAW double counting = 61025.35476233 -60417.13119951 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.14213982 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.96735863 eV + + energy without entropy = -1020.96735863 energy(sigma->0) = -1020.96735863 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 32( 37) --------------------------------------- + + + POTLOK: cpu time 0.2944: real time 0.2950 + SETDIJ: cpu time 3.7065: real time 3.7078 + EDDAV: cpu time 25.0207: real time 25.0366 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.1013: real time 29.1191 + + eigenvalue-minimisations : 1344 + total energy-change (2. order) :-0.1472089E-05 (-0.7745918E-06) + number of electron 761.9999967 magnetization -0.0000000 + augmentation part -16.3090247 magnetization -0.0095766 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.39308973 + -Hartree energ DENC = -10736.42129024 + -exchange EXHF = 2069.40108343 + -V(xc)+E(xc) XCENC = 1528.25095520 + PAW double counting = 61025.35516949 -60417.13173835 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.14140790 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.96736010 eV + + energy without entropy = -1020.96736010 energy(sigma->0) = -1020.96736010 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 32( 38) --------------------------------------- + + + POTLOK: cpu time 0.2799: real time 0.2957 + SETDIJ: cpu time 3.6992: real time 3.7006 + EDDAV: cpu time 25.0634: real time 25.0817 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0769: real time 0.0769 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.1216: real time 29.1571 + + eigenvalue-minimisations : 1368 + total energy-change (2. order) :-0.1380022E-05 (-0.7314890E-06) + number of electron 761.9999967 magnetization -0.0000000 + augmentation part -16.3090166 magnetization -0.0095535 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55092.39308973 + -Hartree energ DENC = -10736.42180999 + -exchange EXHF = 2069.40107296 + -V(xc)+E(xc) XCENC = 1528.25095397 + PAW double counting = 61025.35580224 -60417.13245941 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.14078951 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.96736148 eV + + energy without entropy = -1020.96736148 energy(sigma->0) = -1020.96736148 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 32( 39) --------------------------------------- + + + POTLOK: cpu time 0.2809: real time 0.2969 + SETDIJ: cpu time 3.7156: real time 3.7174 + EDDAV: cpu time 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If you find | +| spurious results, we suggest increasing NELM, if you were close to | +| convergence or switching to a different ALGO or adjusting the | +| density mixing parameters otherwise. | +| | + ----------------------------------------------------------------------------- + + + optimized coefficients for linear combined projectors, energy window -32.50 10.97 + species Ce NT= 1 L= 0 0.989 -0.097 + species Ce NT= 1 L= 1 0.969 -0.001 + species Ce NT= 1 L= 2 0.726 -0.776 + species Ce NT= 1 L= 3 0.987 0.989 + species O NT= 2 L= 0 0.901 -0.969 + species O NT= 2 L= 1 0.851 -0.934 + + + + total charge + +# of ion s p d f tot +-------------------------------------------------- + 1 2.032 5.847 0.949 0.784 9.612 + 2 2.032 5.846 0.948 0.783 9.608 + 3 2.032 5.846 0.948 0.784 9.611 + 4 2.031 5.846 0.941 0.780 9.598 + 5 2.030 5.844 0.931 0.775 9.581 + 6 2.031 5.844 0.937 0.779 9.591 + 7 2.031 5.846 0.943 0.781 9.601 + 8 2.031 5.844 0.941 0.779 9.596 + 9 2.041 5.838 1.017 0.811 9.708 + 10 2.031 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0.2135 + LOOP+: cpu time 1290.3811: real time 1291.6790 + + +--------------------------------------- Ionic step 33 ------------------------------------------- + + + + +--------------------------------------- Iteration 33( 1) --------------------------------------- + + + POTLOK: cpu time 0.2682: real time 0.2682 + SETDIJ: cpu time 3.7056: real time 3.7074 + EDDAV: cpu time 25.8935: real time 25.9106 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0768: real time 0.0768 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.9463: real time 29.9652 + + eigenvalue-minimisations : 1912 + total energy-change (2. order) : 0.5520117E+00 (-0.3457934E+01) + number of electron 761.9999974 magnetization 0.0000000 + augmentation part -16.3232906 magnetization -0.0106074 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55088.43413909 + -Hartree energ DENC = -10739.98088288 + -exchange EXHF = 2069.31001082 + -V(xc)+E(xc) XCENC = 1528.24822285 + PAW double counting = 61025.35712502 -60417.13392335 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4691.89472242 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.41535105 eV + + energy without entropy = -1020.41535105 energy(sigma->0) = -1020.41535105 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 33( 2) --------------------------------------- + + + POTLOK: cpu time 0.2784: real time 0.2968 + SETDIJ: cpu time 3.7020: real time 3.7037 + EDDAV: cpu time 27.2712: real time 27.2888 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0761: real time 0.0767 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.3298: real time 31.3681 + + eigenvalue-minimisations : 3032 + total energy-change (2. order) :-0.5522201E+00 (-0.2496917E+00) + number of electron 761.9999978 magnetization 0.0000000 + augmentation part -16.3040841 magnetization -0.0078008 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55088.43413909 + -Hartree energ DENC = -10738.88316773 + -exchange EXHF = 2069.27306656 + -V(xc)+E(xc) XCENC = 1528.20651166 + PAW double counting = 61032.72863180 -60424.48128573 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4693.49014662 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.96757116 eV + + energy without entropy = -1020.96757116 energy(sigma->0) = -1020.96757116 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 33( 3) --------------------------------------- + + + POTLOK: cpu time 0.2794: real time 0.2953 + SETDIJ: cpu time 3.7019: real time 3.7037 + EDDAV: cpu time 27.6362: real time 27.6545 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 31.6974: real time 31.7334 + + eigenvalue-minimisations : 3304 + total energy-change (2. order) :-0.4012256E-01 (-0.2335183E-01) + number of electron 761.9999981 magnetization 0.0000000 + augmentation part -16.2922356 magnetization -0.0010566 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55088.43413909 + -Hartree energ DENC = -10739.90003301 + -exchange EXHF = 2069.54976324 + -V(xc)+E(xc) XCENC = 1528.25763174 + PAW double counting = 61032.33540197 -60424.10813123 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.82114533 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.00769371 eV + + energy without entropy = -1021.00769371 energy(sigma->0) = -1021.00769371 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 33( 4) --------------------------------------- + + + POTLOK: cpu time 0.2824: real time 0.2959 + SETDIJ: cpu time 3.7018: real time 3.7031 + EDDAV: cpu time 27.9712: real time 27.9902 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0764: real time 0.0764 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.0341: real time 32.0678 + + eigenvalue-minimisations : 3536 + total energy-change (2. order) : 0.9910669E-03 (-0.5346367E-02) + number of electron 761.9999982 magnetization 0.0000000 + augmentation part -16.2868967 magnetization 0.0030838 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55088.43413909 + -Hartree energ DENC = -10740.55063273 + -exchange EXHF = 2069.55191054 + -V(xc)+E(xc) XCENC = 1528.28373641 + PAW double counting = 61030.76592065 -60422.58441119 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.15204524 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.00670265 eV + + energy without entropy = -1021.00670265 energy(sigma->0) = -1021.00670265 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 33( 5) --------------------------------------- + + + POTLOK: cpu time 0.2818: real time 0.2960 + SETDIJ: cpu time 3.7057: real time 3.7069 + EDDAV: cpu time 27.8004: real time 27.8185 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0959: real time 0.0959 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.8860: real time 31.9195 + + eigenvalue-minimisations : 3400 + total energy-change (2. order) : 0.9185663E-04 (-0.2424665E-02) + number of electron 761.9999983 magnetization 0.0000000 + augmentation part -16.2889771 magnetization 0.0033705 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55088.43413909 + -Hartree energ DENC = -10740.73399454 + -exchange EXHF = 2069.49832451 + -V(xc)+E(xc) XCENC = 1528.28093954 + PAW double counting = 61029.80438076 -60421.66762259 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4691.86745737 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.00661079 eV + + energy without entropy = -1021.00661079 energy(sigma->0) = -1021.00661079 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 33( 6) --------------------------------------- + + + POTLOK: cpu time 0.2947: real time 0.2957 + SETDIJ: cpu time 3.7010: real time 3.7022 + EDDAV: cpu time 28.1478: real time 28.1660 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.2234: real time 32.2439 + + eigenvalue-minimisations : 3656 + total energy-change (2. order) :-0.4869603E-03 (-0.9515090E-03) + number of electron 761.9999984 magnetization 0.0000000 + augmentation part -16.2873118 magnetization 0.0027020 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55088.43413909 + -Hartree energ DENC = -10740.88294368 + -exchange EXHF = 2069.50965389 + -V(xc)+E(xc) XCENC = 1528.28355629 + PAW double counting = 61028.86830931 -60420.74890532 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4691.71558715 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.00709775 eV + + energy without entropy = -1021.00709775 energy(sigma->0) = -1021.00709775 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 33( 7) --------------------------------------- + + + POTLOK: cpu time 0.2796: real time 0.2947 + SETDIJ: cpu time 3.7463: real time 3.7479 + EDDAV: cpu time 28.1641: real time 28.1820 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0767: real time 0.0767 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.2688: real time 32.3034 + + eigenvalue-minimisations : 3664 + total energy-change (2. order) :-0.3452371E-03 (-0.3803899E-03) + number of electron 761.9999984 magnetization 0.0000000 + augmentation part -16.2894445 magnetization 0.0027996 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55088.43413909 + -Hartree energ DENC = -10740.91518075 + -exchange EXHF = 2069.48993739 + -V(xc)+E(xc) XCENC = 1528.28465610 + PAW double counting = 61028.31153516 -60420.20231863 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4691.65489116 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.00744299 eV + + energy without entropy = -1021.00744299 energy(sigma->0) = -1021.00744299 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 33( 8) --------------------------------------- + + + POTLOK: cpu time 0.2793: real time 0.2952 + SETDIJ: cpu time 3.6990: real time 3.7008 + EDDAV: cpu time 28.1638: real time 28.1825 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0768: real time 0.0768 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.2211: real time 32.2575 + + eigenvalue-minimisations : 3608 + total energy-change (2. order) :-0.1109172E-03 (-0.1634145E-03) + number of electron 761.9999985 magnetization 0.0000000 + augmentation part -16.2890677 magnetization 0.0036495 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55088.43413909 + -Hartree energ DENC = -10740.91291434 + -exchange EXHF = 2069.49090253 + -V(xc)+E(xc) XCENC = 1528.28626312 + PAW double counting = 61027.95957898 -60419.85250615 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4691.65769695 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.00755391 eV + + energy without entropy = -1021.00755391 energy(sigma->0) = -1021.00755391 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 33( 9) --------------------------------------- + + + POTLOK: cpu time 0.2811: real time 0.2963 + SETDIJ: cpu time 3.7042: real time 3.7061 + EDDAV: cpu time 28.1361: real time 28.1553 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0779: real time 0.0779 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.2014: real time 32.2377 + + eigenvalue-minimisations : 3640 + total energy-change (2. order) :-0.9089236E-04 (-0.8157418E-04) + number of electron 761.9999985 magnetization 0.0000000 + augmentation part -16.2878868 magnetization 0.0048118 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55088.43413909 + -Hartree energ DENC = -10740.90252646 + -exchange EXHF = 2069.49089778 + -V(xc)+E(xc) XCENC = 1528.28695130 + PAW double counting = 61027.69015665 -60419.58706456 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4691.66487840 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.00764480 eV + + energy without entropy = -1021.00764480 energy(sigma->0) = -1021.00764480 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 33( 10) --------------------------------------- + + + POTLOK: cpu time 0.2802: real time 0.2954 + SETDIJ: cpu time 3.7050: real time 3.7064 + EDDAV: cpu time 28.1406: real time 28.1588 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0764: real time 0.0770 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.2043: real time 32.2397 + + eigenvalue-minimisations : 3576 + total energy-change (2. order) :-0.5291126E-04 (-0.4624916E-04) + number of electron 761.9999985 magnetization 0.0000000 + augmentation part -16.2870125 magnetization 0.0057575 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55088.43413909 + -Hartree energ DENC = -10740.90893787 + -exchange EXHF = 2069.49516448 + -V(xc)+E(xc) XCENC = 1528.28761273 + PAW double counting = 61027.58549828 -60419.48840805 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4691.65744618 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.00769771 eV + + energy without entropy = -1021.00769771 energy(sigma->0) = -1021.00769771 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 33( 11) --------------------------------------- + + + POTLOK: cpu time 0.2954: real time 0.2955 + SETDIJ: cpu time 3.7062: real time 3.7079 + EDDAV: cpu time 27.7660: real time 27.7833 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.8473: real time 31.8665 + + eigenvalue-minimisations : 3384 + total energy-change (2. order) :-0.2909557E-04 (-0.3030143E-04) + number of electron 761.9999985 magnetization 0.0000000 + augmentation part -16.2868051 magnetization 0.0061778 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55088.43413909 + -Hartree energ DENC = -10740.92410855 + -exchange EXHF = 2069.49560468 + -V(xc)+E(xc) XCENC = 1528.28787387 + PAW double counting = 61027.51316937 -60419.42133405 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4691.63775104 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.00772680 eV + + energy without entropy = -1021.00772680 energy(sigma->0) = -1021.00772680 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 33( 12) --------------------------------------- + + + POTLOK: cpu time 0.2784: real time 0.2952 + SETDIJ: cpu time 3.7093: real time 3.7105 + EDDAV: cpu time 27.7599: real time 27.7793 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0764: real time 0.0764 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.8262: real time 31.8637 + + eigenvalue-minimisations : 3384 + total energy-change (2. order) :-0.2086872E-04 (-0.1794007E-04) + number of electron 761.9999985 magnetization 0.0000000 + augmentation part -16.2868429 magnetization 0.0065250 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55088.43413909 + -Hartree energ DENC = -10740.93782710 + -exchange EXHF = 2069.49506676 + -V(xc)+E(xc) XCENC = 1528.28809298 + PAW double counting = 61027.48502238 -60419.39634379 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4691.62057780 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.00774767 eV + + energy without entropy = -1021.00774767 energy(sigma->0) = -1021.00774767 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 33( 13) --------------------------------------- + + + POTLOK: cpu time 0.2953: real time 0.2960 + SETDIJ: cpu time 3.6952: real time 3.6967 + EDDAV: cpu time 27.3876: real time 27.4073 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0768: real time 0.0768 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.4571: real time 31.4789 + + eigenvalue-minimisations : 3128 + total energy-change (2. order) :-0.1334541E-04 (-0.1104037E-04) + number of electron 761.9999985 magnetization 0.0000000 + augmentation part -16.2868865 magnetization 0.0068536 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55088.43413909 + -Hartree energ DENC = -10740.94857853 + -exchange EXHF = 2069.49474777 + -V(xc)+E(xc) XCENC = 1528.28841111 + PAW double counting = 61027.45660120 -60419.36934201 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4691.60841944 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.00776102 eV + + energy without entropy = -1021.00776102 energy(sigma->0) = -1021.00776102 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 33( 14) --------------------------------------- + + + POTLOK: cpu time 0.2784: real time 0.2958 + SETDIJ: cpu time 3.7033: real time 3.7051 + EDDAV: cpu time 26.8093: real time 26.8291 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 30.8709: real time 30.9099 + + eigenvalue-minimisations : 2696 + total energy-change (2. order) :-0.8595650E-05 (-0.7305422E-05) + number of electron 761.9999985 magnetization 0.0000000 + augmentation part -16.2867875 magnetization 0.0072011 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55088.43413909 + -Hartree energ DENC = -10740.95392570 + -exchange EXHF = 2069.49481626 + -V(xc)+E(xc) XCENC = 1528.28872192 + PAW double counting = 61027.44532044 -60419.35893342 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4691.60258802 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.00776961 eV + + energy without entropy = -1021.00776961 energy(sigma->0) = -1021.00776961 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 33( 15) --------------------------------------- + + + POTLOK: cpu time 0.2821: real time 0.2954 + SETDIJ: cpu time 3.7015: real time 3.7035 + EDDAV: cpu time 26.0055: real time 26.0237 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0767: real time 0.0767 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.0680: real time 30.1015 + + eigenvalue-minimisations : 2064 + total energy-change (2. order) :-0.6140629E-05 (-0.5030830E-05) + number of electron 761.9999985 magnetization 0.0000000 + augmentation part -16.2866184 magnetization 0.0075123 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55088.43413909 + -Hartree energ DENC = -10740.95745567 + -exchange EXHF = 2069.49506092 + -V(xc)+E(xc) XCENC = 1528.28891499 + PAW double counting = 61027.44194642 -60419.35642842 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4691.59863291 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.00777576 eV + + energy without entropy = -1021.00777575 energy(sigma->0) = -1021.00777575 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 33( 16) --------------------------------------- + + + POTLOK: cpu time 0.2793: real time 0.2953 + SETDIJ: cpu time 3.7050: real time 3.7068 + EDDAV: cpu time 26.1319: real time 26.1491 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0770: real time 0.0770 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.1952: real time 30.2301 + + eigenvalue-minimisations : 2144 + total energy-change (2. order) :-0.4354026E-05 (-0.3745577E-05) + number of electron 761.9999985 magnetization 0.0000000 + augmentation part -16.2864942 magnetization 0.0077558 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55088.43413909 + -Hartree energ DENC = -10740.96021132 + -exchange EXHF = 2069.49507580 + -V(xc)+E(xc) XCENC = 1528.28898439 + PAW double counting = 61027.44375497 -60419.35923496 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4691.59496790 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.00778011 eV + + energy without entropy = -1021.00778011 energy(sigma->0) = -1021.00778011 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 33( 17) --------------------------------------- + + + POTLOK: cpu time 0.2789: real time 0.2962 + SETDIJ: cpu time 3.7465: real time 3.7484 + EDDAV: cpu time 25.8356: real time 25.8530 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.9407: real time 29.9774 + + eigenvalue-minimisations : 1976 + total energy-change (2. order) :-0.3260086E-05 (-0.2715212E-05) + number of electron 761.9999985 magnetization 0.0000000 + augmentation part -16.2864564 magnetization 0.0079258 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55088.43413909 + -Hartree energ DENC = -10740.96289421 + -exchange EXHF = 2069.49499830 + -V(xc)+E(xc) XCENC = 1528.28900574 + PAW double counting = 61027.44911056 -60419.36542189 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4691.59140078 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.00778337 eV + + energy without entropy = -1021.00778337 energy(sigma->0) = -1021.00778337 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 33( 18) --------------------------------------- + + + POTLOK: cpu time 0.2945: real time 0.2946 + SETDIJ: cpu time 3.7008: real time 3.7028 + EDDAV: cpu time 25.5823: real time 25.5998 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0774: real time 0.0775 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.6572: real time 29.6767 + + eigenvalue-minimisations : 1728 + total energy-change (2. order) :-0.2518293E-05 (-0.1944126E-05) + number of electron 761.9999985 magnetization 0.0000000 + augmentation part -16.2864452 magnetization 0.0080604 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55088.43413909 + -Hartree energ DENC = -10740.96531172 + -exchange EXHF = 2069.49501568 + -V(xc)+E(xc) XCENC = 1528.28906560 + PAW double counting = 61027.45540920 -60419.37222727 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4691.58855627 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.00778589 eV + + energy without entropy = -1021.00778589 energy(sigma->0) = -1021.00778589 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 33( 19) --------------------------------------- + + + POTLOK: cpu time 0.2788: real time 0.2960 + SETDIJ: cpu time 3.7050: real time 3.7069 + EDDAV: cpu time 25.3969: real time 25.4137 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.4594: real time 29.4953 + + eigenvalue-minimisations : 1648 + total energy-change (2. order) :-0.1975547E-05 (-0.1477676E-05) + number of electron 761.9999985 magnetization 0.0000000 + augmentation part -16.2864371 magnetization 0.0081848 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55088.43413909 + -Hartree energ DENC = -10740.96734493 + -exchange EXHF = 2069.49503223 + -V(xc)+E(xc) XCENC = 1528.28914217 + PAW double counting = 61027.46036835 -60419.37747151 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4691.58633308 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.00778786 eV + + energy without entropy = -1021.00778786 energy(sigma->0) = -1021.00778786 + exchange 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--------------------------------------------------- + free energy TOTEN = -1021.00779531 eV + + energy without entropy= -1021.00779531 energy(sigma->0) = -1021.00779531 + + d Force = 0.3981344E-01[ 0.310E-02, 0.765E-01] d Energy = 0.4043131E-01-0.618E-03 + d Force =-0.3958183E+01[-0.461E+01,-0.331E+01] d Ewald =-0.3958951E+01 0.767E-03 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9727: real time 3.9744 + + +-------------------------------------------------------------------------------------------------------- + + + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0270: real time 0.0801 + FEWALD: cpu time 0.0040: real time 0.0040 + + real space projection operators: + total allocation : 64517.81 KBytes + max/ min on nodes : 4811.00 3677.56 + + ORTHCH: cpu time 0.2126: real time 0.2126 + LOOP+: cpu time 834.3163: real time 835.2043 + + +--------------------------------------- Ionic step 34 ------------------------------------------- + + + + +--------------------------------------- Iteration 34( 1) --------------------------------------- + + + POTLOK: cpu time 0.2681: real time 0.2685 + SETDIJ: cpu time 3.7079: real time 3.7094 + EDDAV: cpu time 25.7905: real time 25.8082 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.8463: real time 29.8658 + + eigenvalue-minimisations : 1880 + total energy-change (2. order) : 0.6359445E+00 (-0.4453510E+01) + number of electron 761.9999989 magnetization 0.0000000 + augmentation part -16.3016952 magnetization 0.0077459 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55084.23354173 + -Hartree energ DENC = -10745.24039196 + -exchange EXHF = 2069.35468253 + -V(xc)+E(xc) XCENC = 1528.26771735 + PAW double counting = 61027.46940349 -60419.38738070 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.71529688 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.37184991 eV + + energy without entropy = -1020.37184991 energy(sigma->0) = -1020.37184991 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 34( 2) --------------------------------------- + + + POTLOK: cpu time 0.2805: real time 0.2969 + SETDIJ: cpu time 3.7014: real time 3.7026 + EDDAV: cpu time 27.1683: real time 27.1858 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0772: real time 0.0777 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.2294: real time 31.2649 + + eigenvalue-minimisations : 3016 + total energy-change (2. order) :-0.6960477E+00 (-0.3120126E+00) + number of electron 761.9999991 magnetization 0.0000000 + augmentation part -16.2815887 magnetization 0.0078589 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55084.23354173 + -Hartree energ DENC = -10743.86117855 + -exchange EXHF = 2069.28558047 + -V(xc)+E(xc) XCENC = 1528.20627453 + PAW double counting = 61033.34366118 -60425.22446053 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.69719101 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.06789763 eV + + energy without entropy = -1021.06789763 energy(sigma->0) = -1021.06789763 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 34( 3) --------------------------------------- + + + POTLOK: cpu time 0.2825: real time 0.2962 + SETDIJ: cpu time 3.6954: real time 3.6972 + EDDAV: cpu time 27.7157: real time 27.7334 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.7734: real time 31.8066 + + eigenvalue-minimisations : 3312 + total energy-change (2. order) :-0.4842306E-01 (-0.2781314E-01) + number of electron 761.9999993 magnetization 0.0000000 + augmentation part -16.2765113 magnetization 0.0099845 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55084.23354173 + -Hartree energ DENC = -10744.88172041 + -exchange EXHF = 2069.57768548 + -V(xc)+E(xc) XCENC = 1528.25677028 + PAW double counting = 61029.76279529 -60421.65217889 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4692.05908871 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.11632069 eV + + energy without entropy = -1021.11632069 energy(sigma->0) = -1021.11632069 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 34( 4) --------------------------------------- + + + POTLOK: cpu time 0.2789: real time 0.2955 + SETDIJ: cpu time 3.6894: real time 3.6908 + EDDAV: cpu time 27.9713: real time 27.9894 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.0182: real time 32.0543 + + eigenvalue-minimisations : 3520 + total energy-change (2. order) : 0.2712993E-02 (-0.6387768E-02) + number of electron 761.9999994 magnetization 0.0000000 + augmentation part -16.2719945 magnetization 0.0110202 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55084.23354173 + -Hartree energ DENC = -10745.54135349 + -exchange EXHF = 2069.61077703 + -V(xc)+E(xc) XCENC = 1528.29136745 + PAW double counting = 61026.29789731 -60418.21468063 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4691.43703165 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.11360770 eV + + energy without entropy = -1021.11360770 energy(sigma->0) = -1021.11360770 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 34( 5) --------------------------------------- + + + POTLOK: cpu time 0.2791: real time 0.2961 + SETDIJ: cpu time 3.7015: real time 3.7028 + EDDAV: cpu time 27.8766: real time 27.8952 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.9372: real time 31.9741 + + eigenvalue-minimisations : 3456 + total energy-change (2. order) :-0.6075650E-03 (-0.2649786E-02) + number of electron 761.9999994 magnetization 0.0000000 + augmentation part -16.2699972 magnetization 0.0106865 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55084.23354173 + -Hartree energ DENC = -10745.66446728 + -exchange EXHF = 2069.56005513 + -V(xc)+E(xc) XCENC = 1528.29070005 + PAW double counting = 61024.27659801 -60416.23307955 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4691.22343789 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.11421527 eV + + energy without entropy = -1021.11421527 energy(sigma->0) = -1021.11421527 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 34( 6) --------------------------------------- + + + POTLOK: cpu time 0.2947: real time 0.2953 + SETDIJ: cpu time 3.7293: real time 3.7306 + EDDAV: cpu time 28.0540: real time 28.0726 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0780: real time 0.0785 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 32.1579: real time 32.1790 + + eigenvalue-minimisations : 3640 + total energy-change (2. order) :-0.7221805E-04 (-0.9690794E-03) + number of electron 761.9999995 magnetization 0.0000000 + augmentation part -16.2691879 magnetization 0.0099986 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55084.23354173 + -Hartree energ DENC = -10745.80826022 + -exchange EXHF = 2069.57599375 + -V(xc)+E(xc) XCENC = 1528.29283316 + PAW double counting = 61022.90579146 -60414.88947143 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4691.07059047 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.11428748 eV + + energy without entropy = -1021.11428748 energy(sigma->0) = -1021.11428748 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 34( 7) --------------------------------------- + + + POTLOK: cpu time 0.2796: real time 0.2950 + SETDIJ: cpu time 3.6966: real time 3.6986 + EDDAV: cpu time 28.1318: real time 28.1519 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0769: real time 0.0769 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.1869: real time 32.2245 + + eigenvalue-minimisations : 3584 + total energy-change (2. order) :-0.2818108E-03 (-0.3882614E-03) + number of electron 761.9999995 magnetization 0.0000000 + augmentation part -16.2704099 magnetization 0.0096806 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55084.23354173 + -Hartree energ DENC = -10745.89110856 + -exchange EXHF = 2069.57197413 + -V(xc)+E(xc) XCENC = 1528.29463462 + PAW double counting = 61022.07435569 -60414.07253848 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.97130297 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.11456929 eV + + energy without entropy = -1021.11456929 energy(sigma->0) = -1021.11456929 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 34( 8) --------------------------------------- + + + POTLOK: cpu time 0.2785: real time 0.2967 + SETDIJ: cpu time 3.6990: real time 3.7010 + EDDAV: cpu time 28.1224: real time 28.1423 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0769: real time 0.0769 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.1789: real time 32.2190 + + eigenvalue-minimisations : 3632 + total energy-change (2. order) :-0.7902423E-04 (-0.1459738E-03) + number of electron 761.9999995 magnetization 0.0000000 + augmentation part -16.2708067 magnetization 0.0097549 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55084.23354173 + -Hartree energ DENC = -10745.92014415 + -exchange EXHF = 2069.56754339 + -V(xc)+E(xc) XCENC = 1528.29514097 + PAW double counting = 61021.60685558 -60413.61025349 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.93320690 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.11464832 eV + + energy without entropy = -1021.11464832 energy(sigma->0) = -1021.11464832 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 34( 9) --------------------------------------- + + + POTLOK: cpu time 0.2814: real time 0.2960 + SETDIJ: cpu time 3.6968: real time 3.6986 + EDDAV: cpu time 28.0067: real time 28.0264 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.0641: real time 32.1003 + + eigenvalue-minimisations : 3600 + total energy-change (2. order) :-0.4799792E-04 (-0.6645434E-04) + number of electron 761.9999995 magnetization 0.0000000 + augmentation part -16.2706958 magnetization 0.0100584 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55084.23354173 + -Hartree energ DENC = -10745.92002288 + -exchange EXHF = 2069.56519225 + -V(xc)+E(xc) XCENC = 1528.29580400 + PAW double counting = 61021.28631446 -60413.29200337 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.92939705 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.11469632 eV + + energy without entropy = -1021.11469632 energy(sigma->0) = -1021.11469632 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 34( 10) --------------------------------------- + + + POTLOK: cpu time 0.2825: real time 0.2981 + SETDIJ: cpu time 3.7019: real time 3.7037 + EDDAV: cpu time 28.2042: real time 28.2232 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 32.2685: real time 32.3049 + + eigenvalue-minimisations : 3696 + total energy-change (2. order) :-0.2070365E-04 (-0.2729922E-04) + number of electron 761.9999995 magnetization 0.0000000 + augmentation part -16.2703286 magnetization 0.0102635 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55084.23354173 + -Hartree energ DENC = -10745.91679738 + -exchange EXHF = 2069.56489294 + -V(xc)+E(xc) XCENC = 1528.29592093 + PAW double counting = 61021.13290615 -60413.14068881 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.93036713 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.11471702 eV + + energy without entropy = -1021.11471702 energy(sigma->0) = -1021.11471702 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 34( 11) --------------------------------------- + + + POTLOK: cpu time 0.2956: real time 0.2962 + SETDIJ: cpu time 3.6982: real time 3.6996 + EDDAV: cpu time 28.1358: real time 28.1562 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0779: real time 0.0779 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 32.2098: real time 32.2322 + + eigenvalue-minimisations : 3640 + total energy-change (2. order) :-0.1129995E-04 (-0.1315324E-04) + number of electron 761.9999995 magnetization 0.0000000 + augmentation part -16.2699633 magnetization 0.0103835 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55084.23354173 + -Hartree energ DENC = -10745.91928281 + -exchange EXHF = 2069.56649675 + -V(xc)+E(xc) XCENC = 1528.29626530 + PAW double counting = 61021.04874817 -60413.05890413 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.92746787 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.11472832 eV + + energy without entropy = -1021.11472832 energy(sigma->0) = -1021.11472832 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 34( 12) --------------------------------------- + + + POTLOK: cpu time 0.2810: real time 0.2954 + SETDIJ: cpu time 3.7003: real time 3.7023 + EDDAV: cpu time 27.0443: real time 27.0637 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.1044: real time 31.1402 + + eigenvalue-minimisations : 2784 + total energy-change (2. order) :-0.5589925E-05 (-0.6365727E-05) + number of electron 761.9999995 magnetization 0.0000000 + augmentation part -16.2698059 magnetization 0.0104342 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55084.23354173 + -Hartree energ DENC = -10745.92399505 + -exchange EXHF = 2069.56664512 + -V(xc)+E(xc) XCENC = 1528.29637817 + PAW double counting = 61021.01629408 -60413.02869957 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.92077294 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.11473391 eV + + energy without entropy = -1021.11473391 energy(sigma->0) = -1021.11473391 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 34( 13) --------------------------------------- + + + POTLOK: cpu time 0.2971: real time 0.2973 + SETDIJ: cpu time 3.7007: real time 3.7024 + EDDAV: cpu time 27.2239: real time 27.2420 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0769: real time 0.0769 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.3008: real time 31.3207 + + eigenvalue-minimisations : 2960 + total energy-change (2. order) :-0.3906511E-05 (-0.3845372E-05) + number of electron 761.9999995 magnetization 0.0000000 + augmentation part -16.2696236 magnetization 0.0104837 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55084.23354173 + -Hartree energ DENC = -10745.92876563 + -exchange EXHF = 2069.56690023 + -V(xc)+E(xc) XCENC = 1528.29655284 + PAW double counting = 61021.00117979 -60413.01518849 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.91483283 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.11473782 eV + + energy without entropy = -1021.11473782 energy(sigma->0) = -1021.11473782 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 34( 14) --------------------------------------- + + + POTLOK: cpu time 0.2808: real time 0.2961 + SETDIJ: cpu time 3.6992: real time 3.7010 + EDDAV: cpu time 26.4202: real time 26.4377 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0767: real time 0.0767 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.4792: real time 30.5138 + + eigenvalue-minimisations : 2384 + total energy-change (2. order) :-0.2779381E-05 (-0.2290124E-05) + number of electron 761.9999995 magnetization 0.0000000 + augmentation part -16.2695220 magnetization 0.0105367 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55084.23354173 + -Hartree energ DENC = -10745.93359287 + -exchange EXHF = 2069.56696882 + -V(xc)+E(xc) XCENC = 1528.29675252 + PAW double counting = 61021.00165403 -60413.01684478 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.90909459 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.11474060 eV + + energy without entropy = -1021.11474060 energy(sigma->0) = -1021.11474060 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 34( 15) --------------------------------------- + + + POTLOK: cpu time 0.2778: real time 0.2938 + SETDIJ: cpu time 3.7331: real time 3.7349 + EDDAV: cpu time 25.2890: real time 25.3071 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.3793: real time 29.4152 + + eigenvalue-minimisations : 1560 + total energy-change (2. order) :-0.2135283E-05 (-0.1517311E-05) + number of electron 761.9999995 magnetization 0.0000000 + augmentation part -16.2694330 magnetization 0.0105944 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55084.23354173 + -Hartree energ DENC = -10745.93716914 + -exchange EXHF = 2069.56694301 + -V(xc)+E(xc) XCENC = 1528.29692865 + PAW double counting = 61021.00735698 -60413.02345077 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.90476774 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.11474273 eV + + energy without entropy = -1021.11474273 energy(sigma->0) = -1021.11474273 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 34( 16) --------------------------------------- + + + POTLOK: cpu time 0.2799: real time 0.2965 + SETDIJ: cpu time 3.6976: real time 3.6995 + EDDAV: cpu time 25.1738: real time 25.1913 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.2313: real time 29.2672 + + eigenvalue-minimisations : 1480 + total energy-change (2. order) :-0.1999199E-05 (-0.1272369E-05) + number of electron 761.9999995 magnetization 0.0000000 + augmentation part -16.2693652 magnetization 0.0106368 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55084.23354173 + -Hartree energ DENC = -10745.93959018 + -exchange EXHF = 2069.56695780 + -V(xc)+E(xc) XCENC = 1528.29704373 + PAW double counting = 61021.01621409 -60413.03303532 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.90175113 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.11474473 eV + + energy without entropy = -1021.11474473 energy(sigma->0) = -1021.11474473 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 34( 17) --------------------------------------- + + + POTLOK: cpu time 0.2816: real time 0.2955 + SETDIJ: cpu time 3.7264: real time 3.7278 + EDDAV: cpu time 25.0996: real time 25.1160 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0767: real time 0.0767 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.1864: real time 29.2180 + + eigenvalue-minimisations : 1440 + total energy-change (2. order) :-0.1885217E-05 (-0.1126584E-05) + number of electron 761.9999995 magnetization 0.0000000 + augmentation part -16.2693075 magnetization 0.0106693 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55084.23354173 + -Hartree energ DENC = -10745.94143656 + -exchange EXHF = 2069.56701775 + -V(xc)+E(xc) XCENC = 1528.29712900 + PAW double counting = 61021.02603197 -60413.04345390 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.89945115 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.11474662 eV + + energy without entropy = -1021.11474662 energy(sigma->0) = -1021.11474662 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 34( 18) --------------------------------------- + + + POTLOK: cpu time 0.2953: real time 0.2959 + SETDIJ: cpu time 3.7300: real time 3.7318 + EDDAV: cpu time 25.1533: real time 25.1705 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.2584: real time 29.2780 + + eigenvalue-minimisations : 1456 + total energy-change (2. order) :-0.1795021E-05 (-0.1025520E-05) + number of electron 761.9999995 magnetization 0.0000000 + augmentation part -16.2692759 magnetization 0.0106924 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55084.23354173 + -Hartree energ DENC = -10745.94275567 + -exchange EXHF = 2069.56699166 + -V(xc)+E(xc) XCENC = 1528.29717529 + PAW double counting = 61021.03443236 -60413.05233060 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.89767774 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.11474841 eV + + energy without entropy = -1021.11474841 energy(sigma->0) = -1021.11474841 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 34( 19) --------------------------------------- + + + POTLOK: cpu time 0.2799: real time 0.2954 + SETDIJ: cpu time 3.7122: real time 3.7142 + EDDAV: cpu time 25.1210: real time 25.1369 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.1930: real time 29.2264 + + eigenvalue-minimisations : 1408 + total energy-change (2. order) :-0.1714179E-05 (-0.9431061E-06) + number of electron 761.9999995 magnetization 0.0000000 + augmentation part -16.2692489 magnetization 0.0107121 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55084.23354173 + -Hartree energ DENC = -10745.94362720 + -exchange EXHF = 2069.56697024 + -V(xc)+E(xc) XCENC = 1528.29721145 + PAW double counting = 61021.04176748 -60413.06001017 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.89647820 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.11475013 eV + + energy without entropy = -1021.11475013 energy(sigma->0) = -1021.11475013 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 34( 20) --------------------------------------- + + + POTLOK: cpu time 0.2806: real time 0.2954 + SETDIJ: cpu time 3.6984: real time 3.7003 + EDDAV: cpu time 25.1650: real time 25.1815 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0769: real time 0.0769 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.2232: real time 29.2563 + + eigenvalue-minimisations : 1384 + total energy-change (2. order) :-0.1633132E-05 (-0.8788339E-06) + number of electron 761.9999995 magnetization 0.0000000 + augmentation part -16.2692466 magnetization 0.0107296 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55084.23354173 + -Hartree energ DENC = -10745.94426604 + -exchange EXHF = 2069.56695696 + -V(xc)+E(xc) XCENC = 1528.29723748 + PAW double counting = 61021.04741230 -60413.06590677 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.89560196 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.11475176 eV + + energy without entropy = -1021.11475176 energy(sigma->0) = -1021.11475176 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 34( 21) --------------------------------------- + + + POTLOK: cpu time 0.2810: real time 0.2960 + SETDIJ: cpu time 3.6985: real time 3.6998 + EDDAV: cpu time 25.0111: real time 25.0274 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0770: real time 0.0770 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.0697: real time 29.1023 + + eigenvalue-minimisations : 1368 + total energy-change (2. order) :-0.1565161E-05 (-0.8301700E-06) + number of electron 761.9999995 magnetization 0.0000000 + augmentation part -16.2692395 magnetization 0.0107452 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55084.23354173 + -Hartree energ DENC = -10745.94479832 + -exchange EXHF = 2069.56698855 + -V(xc)+E(xc) XCENC = 1528.29726302 + PAW double counting = 61021.05070959 -60413.06936448 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.89496795 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.11475332 eV + + energy without entropy = -1021.11475332 energy(sigma->0) = -1021.11475332 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 34( 22) --------------------------------------- + + + POTLOK: cpu time 0.2802: real time 0.2961 + SETDIJ: cpu time 3.7046: real time 3.7058 + EDDAV: cpu time 24.9617: real time 24.9788 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.0261: real time 29.0602 + + eigenvalue-minimisations : 1312 + total energy-change (2. order) :-0.1489313E-05 (-0.7814646E-06) + number of electron 761.9999995 magnetization 0.0000000 + augmentation part -16.2692367 magnetization 0.0107590 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55084.23354173 + -Hartree energ DENC = -10745.94520669 + -exchange EXHF = 2069.56700663 + -V(xc)+E(xc) XCENC = 1528.29727924 + PAW double counting = 61021.05243587 -60413.07120381 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.89448233 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.11475481 eV + + energy without entropy = -1021.11475481 energy(sigma->0) = -1021.11475481 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 34( 23) --------------------------------------- + + + POTLOK: cpu time 0.2947: real time 0.2953 + SETDIJ: cpu time 3.7029: real time 3.7042 + EDDAV: cpu time 25.0725: real time 25.0898 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0772: real time 0.0780 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 29.1491: real time 29.1693 + + eigenvalue-minimisations : 1312 + total energy-change (2. order) :-0.1424611E-05 (-0.7454128E-06) + number of electron 761.9999995 magnetization 0.0000000 + augmentation part -16.2692275 magnetization 0.0107750 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55084.23354173 + -Hartree energ DENC = -10745.94551394 + -exchange EXHF = 2069.56702480 + -V(xc)+E(xc) XCENC = 1528.29729178 + PAW double counting = 61021.05316820 -60413.07201623 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.89412712 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.11475624 eV + + energy without entropy = -1021.11475624 energy(sigma->0) = -1021.11475624 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 34( 24) --------------------------------------- + + + POTLOK: cpu time 0.2826: real time 0.2950 + SETDIJ: cpu time 3.6991: real time 3.7010 + EDDAV: cpu time 25.0437: real time 25.0597 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.1050: real time 29.1352 + + eigenvalue-minimisations : 1320 + total energy-change (2. order) :-0.1364870E-05 (-0.7114043E-06) + number of electron 761.9999995 magnetization 0.0000000 + augmentation part -16.2692232 magnetization 0.0107780 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55084.23354173 + -Hartree energ DENC = -10745.94571507 + -exchange EXHF = 2069.56702614 + -V(xc)+E(xc) XCENC = 1528.29729753 + PAW double counting = 61021.05371873 -60413.07263225 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.89386895 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.11475760 eV + + energy without entropy = -1021.11475760 energy(sigma->0) = -1021.11475760 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 34( 25) --------------------------------------- + + + POTLOK: cpu time 0.2939: real time 0.2940 + SETDIJ: cpu time 3.7049: real time 3.7067 + EDDAV: cpu time 24.9723: real time 24.9895 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0767: real time 0.0767 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.0498: real time 29.0690 + + eigenvalue-minimisations : 1256 + total energy-change (2. order) :-0.1303085E-05 (-0.6747800E-06) + number of electron 761.9999995 magnetization 0.0000000 + augmentation part -16.2692204 magnetization 0.0107856 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55084.23354173 + -Hartree energ DENC = -10745.94582679 + -exchange EXHF = 2069.56702452 + -V(xc)+E(xc) XCENC = 1528.29730410 + PAW double counting = 61021.05407475 -60413.07304010 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.89371166 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.11475891 eV + + energy without entropy = -1021.11475891 energy(sigma->0) = 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drift: -0.058423 -0.291429 0.101759 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -1021.11476558 eV + + energy without entropy= -1021.11476558 energy(sigma->0) = -1021.11476558 + + d Force = 0.1070248E+00[ 0.606E-01, 0.153E+00] d Energy = 0.1069703E+00 0.546E-04 + d Force =-0.4200001E+01[-0.518E+01,-0.322E+01] d Ewald =-0.4200597E+01 0.597E-03 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9772: real time 3.9788 + + +-------------------------------------------------------------------------------------------------------- + + + Conjugate gradient step on ions: + trial-energy change: -0.106970 1 .order -0.107025 -0.153423 -0.060627 + (g-gl).g = 0.166E+00 g.g = 0.210E+00 gl.gl = 0.363E+00 + g(Force) = 0.210E+00 g(Stress)= 0.000E+00 ortho = 0.712E-02 + gamma = 0.45749 + trial = 0.71870 + opt step = 1.18824 (harmonic = 1.18824) maximal distance =0.02980536 + next E = -1021.134625 (d E = -0.12683) + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0271: real time 0.0858 + FEWALD: cpu time 0.0043: real time 0.0043 + + real space projection operators: + total allocation : 64517.44 KBytes + max/ min on nodes : 4809.56 3678.62 + + ORTHCH: cpu time 0.2114: real time 0.2125 + LOOP+: cpu time 1003.2069: real time 1004.2663 + + +--------------------------------------- Ionic step 35 ------------------------------------------- + + + + +--------------------------------------- Iteration 35( 1) --------------------------------------- + + + POTLOK: cpu time 0.2685: real time 0.2685 + SETDIJ: cpu time 3.7301: real time 3.7319 + EDDAV: cpu time 25.8661: real time 25.8833 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.9446: real time 29.9637 + + eigenvalue-minimisations : 1888 + total energy-change (2. order) : 0.2968606E+00 (-0.1902159E+01) + number of electron 761.9999993 magnetization -0.0000000 + augmentation part -16.2759567 magnetization 0.0100407 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55080.43665378 + -Hartree energ DENC = -10749.65879723 + -exchange EXHF = 2069.50725705 + -V(xc)+E(xc) XCENC = 1528.29300579 + PAW double counting = 61021.05354360 -60413.07266420 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.61655318 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.81790394 eV + + energy without entropy = -1020.81790394 energy(sigma->0) = -1020.81790394 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 35( 2) --------------------------------------- + + + POTLOK: cpu time 0.2820: real time 0.2967 + SETDIJ: cpu time 3.7040: real time 3.7058 + EDDAV: cpu time 27.3397: real time 27.3569 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0786: real time 0.0786 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.4065: real time 31.4403 + + eigenvalue-minimisations : 3000 + total energy-change (2. order) :-0.2962693E+00 (-0.1319021E+00) + number of electron 761.9999992 magnetization -0.0000000 + augmentation part -16.2633223 magnetization 0.0101963 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55080.43665378 + -Hartree energ DENC = -10749.02250911 + -exchange EXHF = 2069.48035720 + -V(xc)+E(xc) XCENC = 1528.26647614 + PAW double counting = 61024.28735136 -60416.28770848 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4691.51444462 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.11417328 eV + + energy without entropy = -1021.11417328 energy(sigma->0) = -1021.11417328 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 35( 3) --------------------------------------- + + + POTLOK: cpu time 0.2818: real time 0.2958 + SETDIJ: cpu time 3.7040: real time 3.7058 + EDDAV: cpu time 27.8418: real time 27.8625 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 31.9076: real time 31.9442 + + eigenvalue-minimisations : 3320 + total energy-change (2. order) :-0.2051224E-01 (-0.1196712E-01) + number of electron 761.9999992 magnetization -0.0000000 + augmentation part -16.2636438 magnetization 0.0112881 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55080.43665378 + -Hartree energ DENC = -10749.51900669 + -exchange EXHF = 2069.59427698 + -V(xc)+E(xc) XCENC = 1528.28640420 + PAW double counting = 61023.05332626 -60415.06544186 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4691.16054863 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.13468553 eV + + energy without entropy = -1021.13468553 energy(sigma->0) = -1021.13468553 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 35( 4) --------------------------------------- + + + POTLOK: cpu time 0.2823: real time 0.2961 + SETDIJ: cpu time 3.7045: real time 3.7063 + EDDAV: cpu time 28.0354: real time 28.0551 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0763: real time 0.0763 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.1007: real time 32.1361 + + eigenvalue-minimisations : 3520 + total energy-change (2. order) : 0.1213343E-02 (-0.2707959E-02) + number of electron 761.9999991 magnetization -0.0000000 + augmentation part -16.2621468 magnetization 0.0120033 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55080.43665378 + -Hartree energ DENC = -10749.88555469 + -exchange EXHF = 2069.63482180 + -V(xc)+E(xc) XCENC = 1528.30573498 + PAW double counting = 61021.83287908 -60413.85750051 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.84015706 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.13347219 eV + + energy without entropy = -1021.13347219 energy(sigma->0) = -1021.13347219 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 35( 5) --------------------------------------- + + + POTLOK: cpu time 0.2814: real time 0.2963 + SETDIJ: cpu time 3.7039: real time 3.7056 + EDDAV: cpu time 27.9703: real time 27.9899 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0767: real time 0.0767 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.0344: real time 32.0706 + + eigenvalue-minimisations : 3416 + total energy-change (2. order) :-0.3029324E-03 (-0.1111975E-02) + number of electron 761.9999991 magnetization -0.0000000 + augmentation part -16.2598821 magnetization 0.0118902 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55080.43665378 + -Hartree energ DENC = -10749.96904596 + -exchange EXHF = 2069.61525652 + -V(xc)+E(xc) XCENC = 1528.30725163 + PAW double counting = 61021.13005171 -60413.17165538 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.72193786 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.13377512 eV + + energy without entropy = -1021.13377512 energy(sigma->0) = -1021.13377512 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 35( 6) --------------------------------------- + + + POTLOK: cpu time 0.2961: real time 0.2962 + SETDIJ: cpu time 3.6956: real time 3.6977 + EDDAV: cpu time 28.2049: real time 28.2249 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0007: real time 0.0014 + -------------------------------------------- + LOOP: cpu time 32.2760: real time 32.2988 + + eigenvalue-minimisations : 3648 + total energy-change (2. order) :-0.3625534E-04 (-0.4063422E-03) + number of electron 761.9999991 magnetization -0.0000000 + augmentation part -16.2594042 magnetization 0.0116289 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55080.43665378 + -Hartree energ DENC = -10750.01674887 + -exchange EXHF = 2069.61140130 + -V(xc)+E(xc) XCENC = 1528.30644831 + PAW double counting = 61020.68527754 -60412.74279324 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.65370063 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.13381137 eV + + energy without entropy = -1021.13381137 energy(sigma->0) = -1021.13381137 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 35( 7) --------------------------------------- + + + POTLOK: cpu time 0.2793: real time 0.2948 + SETDIJ: cpu time 3.6990: real time 3.7005 + EDDAV: cpu time 28.4723: real time 28.4937 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0781: real time 0.0781 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.5308: real time 32.5691 + + eigenvalue-minimisations : 3616 + total energy-change (2. order) :-0.1079184E-03 (-0.1603500E-03) + number of electron 761.9999991 magnetization -0.0000000 + augmentation part -16.2595695 magnetization 0.0114606 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55080.43665378 + -Hartree energ DENC = -10750.07325717 + -exchange EXHF = 2069.61759880 + -V(xc)+E(xc) XCENC = 1528.30807469 + PAW double counting = 61020.39509391 -60412.46142206 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.59631169 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.13391929 eV + + energy without entropy = -1021.13391929 energy(sigma->0) = -1021.13391929 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 35( 8) --------------------------------------- + + + POTLOK: cpu time 0.2852: real time 0.2950 + SETDIJ: cpu time 3.7071: real time 3.7089 + EDDAV: cpu time 28.2159: real time 28.2352 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.2877: real time 32.3186 + + eigenvalue-minimisations : 3632 + total energy-change (2. order) :-0.3395553E-04 (-0.6019440E-04) + number of electron 761.9999991 magnetization -0.0000000 + augmentation part -16.2598456 magnetization 0.0114557 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55080.43665378 + -Hartree energ DENC = -10750.08825190 + -exchange EXHF = 2069.61217445 + -V(xc)+E(xc) XCENC = 1528.30793101 + PAW double counting = 61020.24061231 -60412.31097435 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.57174898 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.13395325 eV + + energy without entropy = -1021.13395325 energy(sigma->0) = -1021.13395325 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 35( 9) --------------------------------------- + + + POTLOK: cpu time 0.2782: real time 0.2942 + SETDIJ: cpu time 3.6992: real time 3.7005 + EDDAV: cpu time 28.2180: real time 28.2372 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.2752: real time 32.3117 + + eigenvalue-minimisations : 3560 + total energy-change (2. order) :-0.2069412E-04 (-0.2737777E-04) + number of electron 761.9999991 magnetization -0.0000000 + augmentation part -16.2595936 magnetization 0.0115688 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55080.43665378 + -Hartree energ DENC = -10750.09656032 + -exchange EXHF = 2069.61348784 + -V(xc)+E(xc) XCENC = 1528.30873413 + PAW double counting = 61020.12816850 -60412.20029026 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.56381804 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.13397394 eV + + energy without entropy = -1021.13397394 energy(sigma->0) = -1021.13397394 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 35( 10) --------------------------------------- + + + POTLOK: cpu time 0.2984: real time 0.3150 + SETDIJ: cpu time 3.6982: real time 3.7001 + EDDAV: cpu time 28.2763: real time 28.2936 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0767: real time 0.0767 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.3518: real time 32.3876 + + eigenvalue-minimisations : 3696 + total energy-change (2. order) :-0.8873933E-05 (-0.1175447E-04) + number of electron 761.9999991 magnetization -0.0000000 + augmentation part -16.2594773 magnetization 0.0116398 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55080.43665378 + -Hartree energ DENC = -10750.09245357 + -exchange EXHF = 2069.61044646 + -V(xc)+E(xc) XCENC = 1528.30850700 + PAW double counting = 61020.06909883 -60412.14287113 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.56301463 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.13398282 eV + + energy without entropy = -1021.13398282 energy(sigma->0) = -1021.13398282 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 35( 11) --------------------------------------- + + + POTLOK: cpu time 0.2955: real time 0.2956 + SETDIJ: cpu time 3.7044: real time 3.7061 + EDDAV: cpu time 27.3233: real time 27.3424 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0769: real time 0.0777 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.4021: real time 31.4239 + + eigenvalue-minimisations : 2960 + total energy-change (2. order) :-0.5192711E-05 (-0.5555638E-05) + number of electron 761.9999991 magnetization -0.0000000 + augmentation part -16.2592515 magnetization 0.0116972 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55080.43665378 + -Hartree energ DENC = -10750.09630849 + -exchange EXHF = 2069.61292881 + -V(xc)+E(xc) XCENC = 1528.30898803 + PAW double counting = 61020.04207362 -60412.11727016 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.56070404 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.13398801 eV + + energy without entropy = -1021.13398801 energy(sigma->0) = -1021.13398801 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 35( 12) --------------------------------------- + + + POTLOK: cpu time 0.2804: real time 0.2938 + SETDIJ: cpu time 3.6969: real time 3.6988 + EDDAV: cpu time 26.6742: real time 26.6924 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.7311: real time 30.7646 + + eigenvalue-minimisations : 2488 + total energy-change (2. order) :-0.3244639E-05 (-0.2992046E-05) + number of electron 761.9999991 magnetization -0.0000000 + augmentation part -16.2591041 magnetization 0.0117136 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55080.43665378 + -Hartree energ DENC = -10750.09736313 + -exchange EXHF = 2069.61211994 + -V(xc)+E(xc) XCENC = 1528.30901319 + PAW double counting = 61020.02535857 -60412.10188615 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.55753788 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.13399125 eV + + energy without entropy = -1021.13399125 energy(sigma->0) = -1021.13399125 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 35( 13) --------------------------------------- + + + POTLOK: cpu time 0.3247: real time 0.3347 + SETDIJ: cpu time 3.7079: real time 3.7096 + EDDAV: cpu time 26.6092: real time 26.6318 + DOS: cpu time 0.0087: real time 0.0092 + CHARGE: cpu time 0.0808: real time 0.0812 + MIXING: cpu time 0.0016: real time 0.0016 + -------------------------------------------- + LOOP: cpu time 30.7342: real time 30.7694 + + eigenvalue-minimisations : 2336 + total energy-change (2. order) :-0.2396576E-05 (-0.1907366E-05) + number of electron 761.9999991 magnetization -0.0000000 + augmentation part -16.2590397 magnetization 0.0117372 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55080.43665378 + -Hartree energ DENC = -10750.09823533 + -exchange EXHF = 2069.61208178 + -V(xc)+E(xc) XCENC = 1528.30905210 + PAW double counting = 61020.02941430 -60412.10708841 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.55552231 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.13399365 eV + + energy without entropy = -1021.13399365 energy(sigma->0) = -1021.13399365 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 35( 14) --------------------------------------- + + + POTLOK: cpu time 0.2832: real time 0.2937 + SETDIJ: cpu time 3.7061: real time 3.7080 + EDDAV: cpu time 25.4066: real time 25.4226 + DOS: cpu time 0.0014: real time 0.0017 + CHARGE: cpu time 0.0777: real time 0.0781 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.4745: real time 29.5036 + + eigenvalue-minimisations : 1544 + total energy-change (2. order) :-0.1930608E-05 (-0.1245092E-05) + number of electron 761.9999991 magnetization -0.0000000 + augmentation part -16.2589591 magnetization 0.0117598 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55080.43665378 + -Hartree energ DENC = -10750.10029067 + -exchange EXHF = 2069.61238544 + -V(xc)+E(xc) XCENC = 1528.30916281 + PAW double counting = 61020.03294027 -60412.11134639 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.55315125 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.13399558 eV + + energy without entropy = -1021.13399558 energy(sigma->0) = -1021.13399558 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 35( 15) --------------------------------------- + + + POTLOK: cpu time 0.2815: real time 0.2950 + SETDIJ: cpu time 3.7061: real time 3.7080 + EDDAV: cpu time 25.3343: real time 25.3519 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.4015: real time 29.4346 + + eigenvalue-minimisations : 1448 + total energy-change (2. order) :-0.1808110E-05 (-0.1075140E-05) + number of electron 761.9999991 magnetization -0.0000000 + augmentation part -16.2589080 magnetization 0.0117772 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55080.43665378 + -Hartree energ DENC = -10750.10222701 + -exchange EXHF = 2069.61237644 + -V(xc)+E(xc) XCENC = 1528.30926017 + PAW double counting = 61020.03736944 -60412.11638193 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.55069871 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.13399739 eV + + energy without entropy = -1021.13399739 energy(sigma->0) = -1021.13399739 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 35( 16) --------------------------------------- + + + POTLOK: cpu time 0.2804: real time 0.2956 + SETDIJ: cpu time 3.7079: real time 3.7097 + EDDAV: cpu time 25.2402: real time 25.2577 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0765: real time 0.0765 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.3069: real time 29.3414 + + eigenvalue-minimisations : 1432 + total energy-change (2. order) :-0.1728669E-05 (-0.9753734E-06) + number of electron 761.9999991 magnetization -0.0000000 + augmentation part -16.2588672 magnetization 0.0117920 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55080.43665378 + -Hartree energ DENC = -10750.10382798 + -exchange EXHF = 2069.61242550 + -V(xc)+E(xc) XCENC = 1528.30934094 + PAW double counting = 61020.04362117 -60412.12308300 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.54877995 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.13399912 eV + + energy without entropy = -1021.13399912 energy(sigma->0) = -1021.13399912 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 35( 17) --------------------------------------- + + + POTLOK: cpu time 0.2786: real time 0.2956 + SETDIJ: cpu time 3.6982: real time 3.6994 + EDDAV: cpu time 25.2329: real time 25.2501 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.2894: real time 29.3249 + + eigenvalue-minimisations : 1376 + total energy-change (2. order) :-0.1653737E-05 (-0.9049313E-06) + number of electron 761.9999991 magnetization -0.0000000 + augmentation part -16.2588401 magnetization 0.0118047 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55080.43665378 + -Hartree energ DENC = -10750.10508038 + -exchange EXHF = 2069.61245073 + -V(xc)+E(xc) XCENC = 1528.30940800 + PAW double counting = 61020.04906306 -60412.12888279 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.54726361 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.13400077 eV + + energy without entropy = -1021.13400077 energy(sigma->0) = -1021.13400077 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 35( 18) --------------------------------------- + + + POTLOK: cpu time 0.2958: real time 0.2959 + SETDIJ: cpu time 3.7023: real time 3.7041 + EDDAV: cpu time 25.2338: real time 25.2507 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.3118: real time 29.3306 + + eigenvalue-minimisations : 1400 + total energy-change (2. order) :-0.1586563E-05 (-0.8557610E-06) + number of electron 761.9999991 magnetization -0.0000000 + augmentation part -16.2588313 magnetization 0.0118148 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55080.43665378 + -Hartree energ DENC = -10750.10596216 + -exchange EXHF = 2069.61245806 + -V(xc)+E(xc) XCENC = 1528.30944951 + PAW double counting = 61020.05315002 -60412.13323848 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.54616353 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.13400236 eV + + energy without entropy = -1021.13400236 energy(sigma->0) = -1021.13400236 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 35( 19) --------------------------------------- + + + POTLOK: cpu time 0.2788: real time 0.2950 + SETDIJ: cpu time 3.7030: real time 3.7049 + EDDAV: cpu time 25.3012: real time 25.3190 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 29.3630: real time 29.3989 + + eigenvalue-minimisations : 1320 + total energy-change (2. order) :-0.1515049E-05 (-0.8036705E-06) + number of electron 761.9999991 magnetization -0.0000000 + augmentation part -16.2588208 magnetization 0.0118220 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55080.43665378 + -Hartree energ DENC = -10750.10654951 + -exchange EXHF = 2069.61247344 + -V(xc)+E(xc) XCENC = 1528.30947795 + PAW double counting = 61020.05589239 -60412.13616381 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.54543856 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.13400387 eV + + energy without entropy = -1021.13400387 energy(sigma->0) = -1021.13400387 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 35( 20) --------------------------------------- + + + POTLOK: cpu time 0.2788: real time 0.2973 + SETDIJ: cpu time 3.7073: real time 3.7088 + EDDAV: cpu time 25.2761: real time 25.2948 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.3419: real time 29.3805 + + eigenvalue-minimisations : 1320 + total energy-change (2. order) :-0.1446774E-05 (-0.7608722E-06) + number of electron 761.9999991 magnetization -0.0000000 + augmentation part -16.2588160 magnetization 0.0118286 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55080.43665378 + -Hartree energ DENC = -10750.10695394 + -exchange EXHF = 2069.61247454 + -V(xc)+E(xc) XCENC = 1528.30949213 + PAW double counting = 61020.05725456 -60412.13765857 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.54491827 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.13400532 eV + + energy without entropy = -1021.13400532 energy(sigma->0) = -1021.13400532 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 35( 21) --------------------------------------- + + + POTLOK: cpu time 0.2818: real time 0.2974 + SETDIJ: cpu time 3.6994: real time 3.7012 + EDDAV: cpu time 25.1067: real time 25.1226 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0918: real time 0.0918 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.1820: real time 29.2151 + + eigenvalue-minimisations : 1288 + total energy-change (2. order) :-0.1385994E-05 (-0.7271939E-06) + number of electron 761.9999991 magnetization -0.0000000 + augmentation part -16.2588039 magnetization 0.0118397 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55080.43665378 + -Hartree energ DENC = -10750.10722487 + -exchange EXHF = 2069.61248377 + -V(xc)+E(xc) XCENC = 1528.30950237 + PAW double counting = 61020.05825539 -60412.13875045 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.54457713 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.13400671 eV + + energy without entropy = -1021.13400671 energy(sigma->0) = -1021.13400671 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 35( 22) --------------------------------------- + + + POTLOK: cpu time 0.2815: real time 0.2959 + SETDIJ: cpu time 3.7159: real time 3.7177 + EDDAV: cpu time 25.0663: real time 25.0821 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.1435: real time 29.1755 + + eigenvalue-minimisations : 1280 + total energy-change (2. order) :-0.1323709E-05 (-0.6903753E-06) + number of electron 761.9999991 magnetization -0.0000000 + augmentation part -16.2588010 magnetization 0.0118445 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55080.43665378 + -Hartree energ DENC = -10750.10739404 + -exchange EXHF = 2069.61247708 + -V(xc)+E(xc) XCENC = 1528.30950712 + PAW double counting = 61020.05886434 -60412.13943554 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.54433121 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.13400803 eV + + energy without entropy = -1021.13400803 energy(sigma->0) = -1021.13400803 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 35( 23) --------------------------------------- + + + POTLOK: cpu time 0.2954: real time 0.2955 + SETDIJ: cpu time 3.7047: real time 3.7067 + EDDAV: cpu time 25.1101: real time 25.1286 + DOS: cpu time 0.0013: real time 0.0012 + CHARGE: cpu time 0.0765: real time 0.0765 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.1890: real time 29.2096 + + eigenvalue-minimisations : 1288 + total energy-change (2. order) :-0.1265953E-05 (-0.6585465E-06) + number of electron 761.9999991 magnetization -0.0000000 + augmentation part -16.2587954 magnetization 0.0118487 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55080.43665378 + -Hartree energ DENC = -10750.10751555 + -exchange EXHF = 2069.61248620 + -V(xc)+E(xc) XCENC = 1528.30951428 + PAW double counting = 61020.05929175 -60412.13991751 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.54417269 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.13400930 eV + + energy without entropy = -1021.13400930 energy(sigma->0) = -1021.13400930 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 35( 24) --------------------------------------- + + + POTLOK: cpu time 0.2827: real 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25.9028: real time 25.9205 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.9421: real time 29.9621 + + eigenvalue-minimisations : 1920 + total energy-change (2. order) : 0.3899050E+00 (-0.2640712E+01) + number of electron 761.9999989 magnetization -0.0000000 + augmentation part -16.2632199 magnetization 0.0114312 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55076.19775760 + -Hartree energ DENC = -10754.29906358 + -exchange EXHF = 2069.53240936 + -V(xc)+E(xc) XCENC = 1528.29908152 + PAW double counting = 61020.06073041 -60412.14159919 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.11086876 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.74410984 eV + + energy without entropy = -1020.74410984 energy(sigma->0) = -1020.74410984 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 36( 2) --------------------------------------- + + + POTLOK: cpu time 0.2800: real time 0.2969 + SETDIJ: cpu time 3.6974: real time 3.6997 + EDDAV: cpu time 27.3238: real time 27.3424 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.3811: real time 31.4190 + + eigenvalue-minimisations : 3000 + total energy-change (2. order) :-0.4158552E+00 (-0.1843526E+00) + number of electron 761.9999988 magnetization -0.0000000 + augmentation part -16.2570156 magnetization 0.0107315 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55076.19775760 + -Hartree energ DENC = -10753.44387446 + -exchange EXHF = 2069.46854919 + -V(xc)+E(xc) XCENC = 1528.26019931 + PAW double counting = 61023.52091613 -60415.59425822 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4691.28669738 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.15996503 eV + + energy without entropy = -1021.15996503 energy(sigma->0) = -1021.15996503 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 36( 3) --------------------------------------- + + + POTLOK: cpu time 0.2792: real time 0.2956 + SETDIJ: cpu time 3.6984: real time 3.7004 + EDDAV: cpu time 27.6713: real time 27.6909 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0765: real time 0.0765 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.7277: real time 31.7657 + + eigenvalue-minimisations : 3304 + total energy-change (2. order) :-0.2746610E-01 (-0.1699815E-01) + number of electron 761.9999987 magnetization -0.0000000 + augmentation part -16.2537210 magnetization 0.0091557 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55076.19775760 + -Hartree energ DENC = -10754.18204117 + -exchange EXHF = 2069.67973838 + -V(xc)+E(xc) XCENC = 1528.29302756 + PAW double counting = 61021.80935380 -60413.87682608 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.82588401 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.18743112 eV + + energy without entropy = -1021.18743112 energy(sigma->0) = -1021.18743112 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 36( 4) --------------------------------------- + + + POTLOK: cpu time 0.2862: real time 0.2968 + SETDIJ: cpu time 3.6948: real time 3.6962 + EDDAV: cpu time 28.0558: real time 28.0748 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0782: real time 0.0792 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.1172: real time 32.1491 + + eigenvalue-minimisations : 3552 + total energy-change (2. order) : 0.1960114E-02 (-0.3665909E-02) + number of electron 761.9999987 magnetization -0.0000000 + augmentation part -16.2515321 magnetization 0.0082353 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55076.19775760 + -Hartree energ DENC = -10754.68397936 + -exchange EXHF = 2069.67911401 + -V(xc)+E(xc) XCENC = 1528.31346136 + PAW double counting = 61019.74826013 -60411.82356089 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.33396667 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.18547101 eV + + energy without entropy = -1021.18547101 energy(sigma->0) = -1021.18547101 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 36( 5) --------------------------------------- + + + POTLOK: cpu time 0.3120: real time 0.3283 + SETDIJ: cpu time 3.6947: real time 3.6966 + EDDAV: cpu time 27.7228: real time 27.7423 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0767: real time 0.0767 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.8084: real time 31.8462 + + eigenvalue-minimisations : 3352 + total energy-change (2. order) :-0.3041839E-03 (-0.1489193E-02) + number of electron 761.9999987 magnetization -0.0000000 + augmentation part -16.2509841 magnetization 0.0080438 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55076.19775760 + -Hartree energ DENC = -10754.77898502 + -exchange EXHF = 2069.64204441 + -V(xc)+E(xc) XCENC = 1528.31291659 + PAW double counting = 61018.66747015 -60410.76267753 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.18174419 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.18577519 eV + + energy without entropy = -1021.18577519 energy(sigma->0) = -1021.18577519 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 36( 6) --------------------------------------- + + + POTLOK: cpu time 0.2950: real time 0.2956 + SETDIJ: cpu time 3.6971: real time 3.6986 + EDDAV: cpu time 28.2506: real time 28.2693 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0769: real time 0.0769 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.3218: real time 32.3425 + + eigenvalue-minimisations : 3680 + total energy-change (2. order) :-0.7943845E-04 (-0.5193674E-03) + number of electron 761.9999987 magnetization -0.0000000 + augmentation part -16.2501240 magnetization 0.0080548 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55076.19775760 + -Hartree energ DENC = -10754.86671709 + -exchange EXHF = 2069.65920507 + -V(xc)+E(xc) XCENC = 1528.31492430 + PAW double counting = 61017.86378886 -60409.97398241 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.09827376 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.18585463 eV + + energy without entropy = -1021.18585463 energy(sigma->0) = -1021.18585463 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 36( 7) --------------------------------------- + + + POTLOK: cpu time 0.2835: real time 0.2973 + SETDIJ: cpu time 3.6935: real time 3.6954 + EDDAV: cpu time 28.0958: real time 28.1146 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0768: real time 0.0768 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.1519: real time 32.1863 + + eigenvalue-minimisations : 3584 + total energy-change (2. order) :-0.1262652E-03 (-0.2151929E-03) + number of electron 761.9999987 magnetization -0.0000000 + augmentation part -16.2503422 magnetization 0.0078823 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55076.19775760 + -Hartree energ DENC = -10754.91021501 + -exchange EXHF = 2069.65526088 + -V(xc)+E(xc) XCENC = 1528.31497847 + PAW double counting = 61017.31559505 -60409.43546016 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.04134054 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.18598090 eV + + energy without entropy = -1021.18598090 energy(sigma->0) = -1021.18598090 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 36( 8) --------------------------------------- + + + POTLOK: cpu time 0.2797: real time 0.2968 + SETDIJ: cpu time 3.7337: real time 3.7356 + EDDAV: cpu time 28.4296: real time 28.4481 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.5227: real time 32.5602 + + eigenvalue-minimisations : 3696 + total energy-change (2. order) :-0.5105876E-04 (-0.7936047E-04) + number of electron 761.9999987 magnetization -0.0000000 + augmentation part -16.2507194 magnetization 0.0077895 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55076.19775760 + -Hartree energ DENC = -10754.93925781 + -exchange EXHF = 2069.65568924 + -V(xc)+E(xc) XCENC = 1528.31559486 + PAW double counting = 61016.95138934 -60409.07564075 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.00900724 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.18603196 eV + + energy without entropy = -1021.18603196 energy(sigma->0) = -1021.18603196 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 36( 9) --------------------------------------- + + + POTLOK: cpu time 0.2789: real time 0.2967 + SETDIJ: cpu time 3.6871: real time 3.6882 + EDDAV: cpu time 28.0994: real time 28.1187 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0769: real time 0.0770 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.1443: real time 32.1827 + + eigenvalue-minimisations : 3568 + total energy-change (2. order) :-0.2667333E-04 (-0.3643129E-04) + number of electron 761.9999987 magnetization -0.0000000 + augmentation part -16.2509806 magnetization 0.0075696 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55076.19775760 + -Hartree energ DENC = -10754.93733804 + -exchange EXHF = 2069.65030008 + -V(xc)+E(xc) XCENC = 1528.31521620 + PAW double counting = 61016.69927088 -60408.82482767 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.00388047 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.18605863 eV + + energy without entropy = -1021.18605863 energy(sigma->0) = -1021.18605863 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 36( 10) --------------------------------------- + + + POTLOK: cpu time 0.2792: real time 0.2964 + SETDIJ: cpu time 3.6901: real time 3.6918 + EDDAV: cpu time 28.2141: real time 28.2338 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0918: real time 0.0918 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.2773: real time 32.3160 + + eigenvalue-minimisations : 3696 + total energy-change (2. order) :-0.1209683E-04 (-0.1566796E-04) + number of electron 761.9999987 magnetization -0.0000000 + augmentation part -16.2508337 magnetization 0.0074460 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55076.19775760 + -Hartree energ DENC = -10754.94030555 + -exchange EXHF = 2069.65277272 + -V(xc)+E(xc) XCENC = 1528.31570830 + PAW double counting = 61016.56720757 -60408.69305548 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.00359869 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.18607073 eV + + energy without entropy = -1021.18607073 energy(sigma->0) = -1021.18607073 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 36( 11) --------------------------------------- + + + POTLOK: cpu time 0.2962: real time 0.2964 + SETDIJ: cpu time 3.6967: real time 3.6984 + EDDAV: cpu time 27.6448: real time 27.6650 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0767: real time 0.0767 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.7166: real time 31.7387 + + eigenvalue-minimisations : 3272 + total energy-change (2. order) :-0.7215234E-05 (-0.7586802E-05) + number of electron 761.9999987 magnetization -0.0000000 + augmentation part -16.2507873 magnetization 0.0073374 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55076.19775760 + -Hartree energ DENC = -10754.93405034 + -exchange EXHF = 2069.65058444 + -V(xc)+E(xc) XCENC = 1528.31545002 + PAW double counting = 61016.47079476 -60408.59735562 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.00670161 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.18607794 eV + + energy without entropy = -1021.18607794 energy(sigma->0) = -1021.18607794 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 36( 12) --------------------------------------- + + + POTLOK: cpu time 0.2794: real time 0.2961 + SETDIJ: cpu time 3.6874: real time 3.6894 + EDDAV: cpu time 26.7655: real time 26.7829 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0780: real time 0.0785 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.8124: real time 30.8490 + + eigenvalue-minimisations : 2600 + total energy-change (2. order) :-0.4210826E-05 (-0.3932091E-05) + number of electron 761.9999987 magnetization -0.0000000 + augmentation part -16.2506734 magnetization 0.0072629 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55076.19775760 + -Hartree energ DENC = -10754.93567780 + -exchange EXHF = 2069.65253081 + -V(xc)+E(xc) XCENC = 1528.31565803 + PAW double counting = 61016.43175545 -60408.55900022 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.00654882 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.18608215 eV + + energy without entropy = -1021.18608215 energy(sigma->0) = -1021.18608215 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 36( 13) --------------------------------------- + + + POTLOK: cpu time 0.2953: real time 0.2955 + SETDIJ: cpu time 3.6929: real time 3.6950 + EDDAV: cpu time 26.6503: real time 26.6688 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0768: real time 0.0768 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 30.7177: real time 30.7383 + + eigenvalue-minimisations : 2472 + total energy-change (2. order) :-0.3029688E-05 (-0.2445824E-05) + number of electron 761.9999987 magnetization -0.0000000 + augmentation part -16.2505586 magnetization 0.0071970 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55076.19775760 + -Hartree energ DENC = -10754.93740663 + -exchange EXHF = 2069.65240648 + -V(xc)+E(xc) XCENC = 1528.31574006 + PAW double counting = 61016.39347892 -60408.52134068 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.00416375 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.18608518 eV + + energy without entropy = -1021.18608518 energy(sigma->0) = -1021.18608518 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 36( 14) --------------------------------------- + + + POTLOK: cpu time 0.2847: real time 0.2985 + SETDIJ: cpu time 3.6902: real time 3.6916 + EDDAV: cpu time 25.9116: real time 25.9306 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 29.9656: real time 29.9998 + + eigenvalue-minimisations : 1904 + total energy-change (2. order) :-0.2300815E-05 (-0.1567979E-05) + number of electron 761.9999987 magnetization -0.0000000 + augmentation part -16.2505419 magnetization 0.0071419 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55076.19775760 + -Hartree energ DENC = -10754.93747623 + -exchange EXHF = 2069.65205306 + -V(xc)+E(xc) XCENC = 1528.31573438 + PAW double counting = 61016.38595234 -60408.51439144 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.00316000 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.18608748 eV + + energy without entropy = -1021.18608748 energy(sigma->0) = -1021.18608748 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 36( 15) --------------------------------------- + + + POTLOK: cpu time 0.2841: real time 0.2959 + SETDIJ: cpu time 3.7010: real time 3.7024 + EDDAV: cpu time 25.3905: real time 25.4081 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 29.4555: real time 29.4863 + + eigenvalue-minimisations : 1504 + total energy-change (2. order) :-0.1972128E-05 (-0.1194040E-05) + number of electron 761.9999987 magnetization -0.0000000 + augmentation part -16.2505023 magnetization 0.0070984 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55076.19775760 + -Hartree energ DENC = -10754.93781793 + -exchange EXHF = 2069.65215511 + -V(xc)+E(xc) XCENC = 1528.31576702 + PAW double counting = 61016.38333162 -60408.51210342 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.00262227 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.18608945 eV + + energy without entropy = -1021.18608945 energy(sigma->0) = -1021.18608945 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 36( 16) --------------------------------------- + + + POTLOK: cpu time 0.2827: real time 0.2953 + SETDIJ: cpu time 3.6853: real time 3.6872 + EDDAV: cpu time 25.5737: real time 25.5904 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0780: real time 0.0781 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.6216: real time 29.6529 + + eigenvalue-minimisations : 1472 + total energy-change (2. order) :-0.1838424E-05 (-0.1060604E-05) + number of electron 761.9999987 magnetization -0.0000000 + augmentation part -16.2504746 magnetization 0.0070628 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55076.19775760 + -Hartree energ DENC = -10754.93828010 + -exchange EXHF = 2069.65219083 + -V(xc)+E(xc) XCENC = 1528.31580890 + PAW double counting = 61016.38427867 -60408.51331584 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.00197415 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.18609129 eV + + energy without entropy = -1021.18609129 energy(sigma->0) = -1021.18609129 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 36( 17) --------------------------------------- + + + POTLOK: cpu time 0.2798: real time 0.2954 + SETDIJ: cpu time 3.6883: real time 3.6896 + EDDAV: cpu time 25.2613: real time 25.2790 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.3082: real time 29.3428 + + eigenvalue-minimisations : 1440 + total energy-change (2. order) :-0.1735365E-05 (-0.9641456E-06) + number of electron 761.9999987 magnetization -0.0000000 + augmentation part -16.2504487 magnetization 0.0070324 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55076.19775760 + -Hartree energ DENC = -10754.93867152 + -exchange EXHF = 2069.65222111 + -V(xc)+E(xc) XCENC = 1528.31584743 + PAW double counting = 61016.38633784 -60408.51558979 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.00143851 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.18609303 eV + + energy without entropy = -1021.18609303 energy(sigma->0) = -1021.18609303 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 36( 18) --------------------------------------- + + + POTLOK: cpu time 0.3022: real time 0.3023 + SETDIJ: cpu time 3.6965: real time 3.6983 + EDDAV: cpu time 25.1951: real time 25.2122 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0769: real time 0.0769 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.2726: real time 29.2917 + + eigenvalue-minimisations : 1360 + total energy-change (2. order) :-0.1637517E-05 (-0.8888907E-06) + number of electron 761.9999987 magnetization -0.0000000 + augmentation part -16.2504434 magnetization 0.0070081 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55076.19775760 + -Hartree energ DENC = -10754.93909007 + -exchange EXHF = 2069.65225374 + -V(xc)+E(xc) XCENC = 1528.31587892 + PAW double counting = 61016.38890201 -60408.51833477 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.00090489 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.18609467 eV + + energy without entropy = -1021.18609467 energy(sigma->0) = -1021.18609467 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 36( 19) --------------------------------------- + + + POTLOK: cpu time 0.2849: real time 0.3043 + SETDIJ: cpu time 3.7005: real time 3.7023 + EDDAV: cpu time 25.2165: real time 25.2326 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 29.2809: real time 29.3182 + + eigenvalue-minimisations : 1400 + total energy-change (2. order) :-0.1559863E-05 (-0.8382313E-06) + number of electron 761.9999987 magnetization -0.0000000 + augmentation part -16.2504311 magnetization 0.0069871 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55076.19775760 + -Hartree energ DENC = -10754.93945720 + -exchange EXHF = 2069.65226953 + -V(xc)+E(xc) XCENC = 1528.31589733 + PAW double counting = 61016.39047052 -60408.52002329 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.00045351 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.18609623 eV + + energy without entropy = -1021.18609623 energy(sigma->0) = -1021.18609623 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 36( 20) --------------------------------------- + + + POTLOK: cpu time 0.2896: real time 0.3028 + SETDIJ: cpu time 3.6912: real time 3.6924 + EDDAV: cpu time 25.1474: real time 25.1628 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0767: real time 0.0767 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.2071: real time 29.2369 + + eigenvalue-minimisations : 1344 + total energy-change (2. order) :-0.1474623E-05 (-0.7793209E-06) + number of electron 761.9999987 magnetization -0.0000000 + augmentation part -16.2504327 magnetization 0.0069696 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55076.19775760 + -Hartree energ DENC = -10754.93968414 + -exchange EXHF = 2069.65225826 + -V(xc)+E(xc) XCENC = 1528.31590871 + PAW double counting = 61016.39190939 -60408.52155313 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.00013719 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.18609770 eV + + energy without entropy = -1021.18609770 energy(sigma->0) = -1021.18609770 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 36( 21) --------------------------------------- + + + POTLOK: cpu time 0.2865: real time 0.3021 + SETDIJ: cpu time 3.6942: real time 3.6958 + EDDAV: cpu time 25.1370: real time 25.1524 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.1976: real time 29.2303 + + eigenvalue-minimisations : 1352 + total energy-change (2. order) :-0.1406551E-05 (-0.7414597E-06) + number of electron 761.9999987 magnetization -0.0000000 + augmentation part -16.2504273 magnetization 0.0069597 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55076.19775760 + -Hartree energ DENC = -10754.93986610 + -exchange EXHF = 2069.65227119 + -V(xc)+E(xc) XCENC = 1528.31591562 + PAW double counting = 61016.39278867 -60408.52247989 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4689.99992901 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.18609911 eV + + energy without entropy = -1021.18609911 energy(sigma->0) = -1021.18609911 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 36( 22) --------------------------------------- + + + POTLOK: cpu time 0.2894: real time 0.3014 + SETDIJ: cpu time 3.6962: real time 3.6980 + EDDAV: cpu time 25.0963: real time 25.1149 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.1617: real time 29.1941 + + eigenvalue-minimisations : 1312 + total energy-change (2. order) :-0.1344150E-05 (-0.7020128E-06) + number of electron 761.9999987 magnetization -0.0000000 + augmentation part -16.2504285 magnetization 0.0069480 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55076.19775760 + -Hartree energ DENC = -10754.94000556 + -exchange EXHF = 2069.65227159 + -V(xc)+E(xc) XCENC = 1528.31592395 + PAW double counting = 61016.39346865 -60408.52319852 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4689.99976096 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.18610045 eV + + energy without entropy = -1021.18610045 energy(sigma->0) = -1021.18610045 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 36( 23) --------------------------------------- + + + POTLOK: cpu time 0.3012: real time 0.3013 + SETDIJ: cpu time 3.6969: real time 3.6987 + EDDAV: cpu time 25.0802: real time 25.0976 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.1574: real time 29.1768 + + eigenvalue-minimisations : 1256 + total energy-change (2. order) :-0.1280191E-05 (-0.6660508E-06) + number of electron 761.9999987 magnetization -0.0000000 + augmentation part -16.2504273 magnetization 0.0069389 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55076.19775760 + -Hartree energ DENC = -10754.94012424 + -exchange EXHF = 2069.65228231 + -V(xc)+E(xc) XCENC = 1528.31592614 + PAW double counting = 61016.39378706 -60408.52353406 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4689.99963933 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.18610173 eV + + energy without entropy = -1021.18610173 energy(sigma->0) = -1021.18610173 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 36( 24) --------------------------------------- + + + 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=-0.4238861E+01[-0.482E+01,-0.366E+01] d Ewald =-0.4238896E+01 0.350E-04 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9738: real time 3.9759 + + +-------------------------------------------------------------------------------------------------------- + + + Conjugate gradient step on ions: + trial-energy change: -0.052093 1 .order -0.052182 -0.081789 -0.022575 + (g-gl).g = 0.960E-01 g.g = 0.102E+00 gl.gl = 0.210E+00 + g(Force) = 0.102E+00 g(Stress)= 0.000E+00 ortho =-0.313E-02 + gamma = 0.45680 + trial = 0.81260 + opt step = 1.12241 (harmonic = 1.12241) maximal distance =0.02034027 + next E = -1021.190501 (d E = -0.05649) + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0271: real time 0.7273 + FEWALD: cpu time 0.0045: real time 0.0044 + + real space projection operators: + total allocation : 64515.88 KBytes + max/ min on nodes : 4804.00 3676.06 + + ORTHCH: cpu time 0.2126: real time 0.2126 + LOOP+: cpu time 945.3456: real time 946.9641 + + +--------------------------------------- Ionic step 37 ------------------------------------------- + + + + +--------------------------------------- Iteration 37( 1) --------------------------------------- + + + POTLOK: cpu time 0.2679: real time 0.2679 + SETDIJ: cpu time 3.7179: real time 3.7195 + EDDAV: cpu time 25.9290: real time 25.9464 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0767: real time 0.0767 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 29.9937: real time 30.0128 + + eigenvalue-minimisations : 1920 + total energy-change (2. order) : 0.5969362E-01 (-0.3839884E+00) + number of electron 761.9999987 magnetization 0.0000000 + augmentation part -16.2502690 magnetization 0.0068055 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55074.27480916 + -Hartree energ DENC = -10756.81271263 + -exchange EXHF = 2069.64096749 + -V(xc)+E(xc) XCENC = 1528.31587588 + PAW double counting = 61016.39555180 -60408.52534170 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4689.97890341 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.12641372 eV + + energy without entropy = -1021.12641372 energy(sigma->0) = -1021.12641372 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 37( 2) --------------------------------------- + + + POTLOK: cpu time 0.2820: real time 0.2973 + SETDIJ: cpu time 3.7146: real time 3.7159 + EDDAV: cpu time 27.3692: real time 27.3895 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.4444: real time 31.4813 + + eigenvalue-minimisations : 3000 + total energy-change (2. order) :-0.6032990E-01 (-0.2657429E-01) + number of electron 761.9999988 magnetization 0.0000000 + augmentation part -16.2484213 magnetization 0.0065466 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55074.27480916 + -Hartree energ DENC = -10756.65786138 + -exchange EXHF = 2069.62751494 + -V(xc)+E(xc) XCENC = 1528.30959119 + PAW double counting = 61017.10092743 -60409.23079977 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.17426487 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.18674362 eV + + energy without entropy = -1021.18674362 energy(sigma->0) = -1021.18674362 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 37( 3) --------------------------------------- + + + POTLOK: cpu time 0.2810: real time 0.2943 + SETDIJ: cpu time 3.7033: real time 3.7051 + EDDAV: cpu time 27.7891: real time 27.8077 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0769: real time 0.0773 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.8523: real time 31.8865 + + eigenvalue-minimisations : 3312 + total energy-change (2. order) :-0.3944151E-02 (-0.2451836E-02) + number of electron 761.9999988 magnetization 0.0000000 + augmentation part -16.2489439 magnetization 0.0059885 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55074.27480916 + -Hartree energ DENC = -10756.82465135 + -exchange EXHF = 2069.66254626 + -V(xc)+E(xc) XCENC = 1528.31454871 + PAW double counting = 61016.86685354 -60408.99770057 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.05043320 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.19068777 eV + + energy without entropy = -1021.19068777 energy(sigma->0) = -1021.19068777 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 37( 4) --------------------------------------- + + + POTLOK: cpu time 0.2816: real time 0.2949 + SETDIJ: cpu time 3.6987: real time 3.7007 + EDDAV: cpu time 28.1260: real time 28.1460 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0779: real time 0.0780 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.1864: real time 32.2217 + + eigenvalue-minimisations : 3552 + total energy-change (2. order) : 0.2753197E-03 (-0.5385356E-03) + number of electron 761.9999988 magnetization 0.0000000 + augmentation part -16.2484145 magnetization 0.0056431 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55074.27480916 + -Hartree energ DENC = -10756.96858019 + -exchange EXHF = 2069.67555050 + -V(xc)+E(xc) XCENC = 1528.32048661 + PAW double counting = 61016.60206345 -60408.73362480 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4689.92445685 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.19041245 eV + + energy without entropy = -1021.19041245 energy(sigma->0) = -1021.19041245 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 37( 5) --------------------------------------- + + + POTLOK: cpu time 0.2789: real time 0.2939 + SETDIJ: cpu time 3.7019: real time 3.7038 + EDDAV: cpu time 27.8364: real time 27.8571 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.8962: real time 31.9338 + + eigenvalue-minimisations : 3344 + total energy-change (2. order) :-0.4860604E-04 (-0.2163833E-03) + number of electron 761.9999989 magnetization 0.0000000 + augmentation part -16.2476082 magnetization 0.0055879 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55074.27480916 + -Hartree energ DENC = -10757.00317361 + -exchange EXHF = 2069.66806059 + -V(xc)+E(xc) XCENC = 1528.32086083 + PAW double counting = 61016.48494465 -60408.62079932 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4689.87850303 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.19046106 eV + + energy without entropy = -1021.19046106 energy(sigma->0) = -1021.19046106 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 37( 6) --------------------------------------- + + + POTLOK: cpu time 0.2951: real time 0.2952 + SETDIJ: cpu time 3.7033: real time 3.7051 + EDDAV: cpu time 28.4689: real time 28.4886 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0770: real time 0.0770 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.5463: real time 32.5680 + + eigenvalue-minimisations : 3672 + total energy-change (2. order) :-0.1423735E-04 (-0.7646685E-04) + number of electron 761.9999989 magnetization 0.0000000 + augmentation part -16.2473852 magnetization 0.0055600 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55074.27480916 + -Hartree energ DENC = -10757.01946461 + -exchange EXHF = 2069.66796300 + -V(xc)+E(xc) XCENC = 1528.32055879 + PAW double counting = 61016.40429352 -60408.54548750 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4689.85648733 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.19047530 eV + + energy without entropy = -1021.19047530 energy(sigma->0) = -1021.19047530 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 37( 7) --------------------------------------- + + + POTLOK: cpu time 0.2830: real time 0.2969 + SETDIJ: cpu time 3.6954: real time 3.6966 + EDDAV: cpu time 28.1125: real time 28.1309 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0775: real time 0.0779 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.1706: real time 32.2046 + + eigenvalue-minimisations : 3536 + total energy-change (2. order) :-0.1929683E-04 (-0.3196137E-04) + number of electron 761.9999989 magnetization 0.0000000 + augmentation part -16.2473113 magnetization 0.0054995 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55074.27480916 + -Hartree energ DENC = -10757.03852035 + -exchange EXHF = 2069.67036674 + -V(xc)+E(xc) XCENC = 1528.32089773 + PAW double counting = 61016.30992510 -60408.45421246 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4689.83710020 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.19049459 eV + + energy without entropy = -1021.19049459 energy(sigma->0) = -1021.19049459 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 37( 8) 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energy(sigma->0) = -1021.19051620 + + d Force = 0.4320098E-02[ 0.335E-04, 0.861E-02] d Energy = 0.4407882E-02-0.878E-04 + d Force =-0.1922946E+01[-0.201E+01,-0.184E+01] d Ewald =-0.1922948E+01 0.280E-05 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9651: real time 3.9671 + + +-------------------------------------------------------------------------------------------------------- + + + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0272: real time 0.0718 + FEWALD: cpu time 0.0041: real time 0.0041 + + real space projection operators: + total allocation : 64521.56 KBytes + max/ min on nodes : 4807.44 3676.81 + + ORTHCH: cpu time 0.2131: real time 0.2131 + LOOP+: cpu time 530.7034: real time 531.2788 + + +--------------------------------------- Ionic step 38 ------------------------------------------- + + + + +--------------------------------------- Iteration 38( 1) --------------------------------------- + + + POTLOK: cpu time 0.2683: real time 0.2689 + SETDIJ: cpu time 3.6966: real time 3.6981 + EDDAV: cpu time 25.8081: real time 25.8246 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.8529: real time 29.8715 + + eigenvalue-minimisations : 1896 + total energy-change (2. order) : 0.2963373E+00 (-0.1898340E+01) + number of electron 761.9999994 magnetization 0.0000001 + augmentation part -16.2540735 magnetization 0.0050753 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55069.85375840 + -Hartree energ DENC = -10761.32781055 + -exchange EXHF = 2069.61136141 + -V(xc)+E(xc) XCENC = 1528.31763365 + PAW double counting = 61016.13546044 -60408.28358393 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4689.60643848 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1020.89417787 eV + + energy without entropy = -1020.89417787 energy(sigma->0) = -1020.89417787 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 38( 2) --------------------------------------- + + + POTLOK: cpu time 0.2878: real time 0.3026 + SETDIJ: cpu time 3.7036: real time 3.7047 + EDDAV: cpu time 27.2830: real time 27.3025 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0768: real time 0.0768 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.3534: real time 31.3889 + + eigenvalue-minimisations : 3024 + total energy-change (2. order) :-0.3040562E+00 (-0.1407676E+00) + number of electron 761.9999997 magnetization 0.0000000 + augmentation part -16.2485302 magnetization 0.0049995 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55069.85375840 + -Hartree energ DENC = -10760.59522705 + -exchange EXHF = 2069.58160053 + -V(xc)+E(xc) XCENC = 1528.29273196 + PAW double counting = 61019.04428210 -60411.18096041 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.59986081 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.19823409 eV + + energy without entropy = -1021.19823409 energy(sigma->0) = -1021.19823409 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 38( 3) --------------------------------------- + + + POTLOK: cpu time 0.2885: real time 0.3036 + SETDIJ: cpu time 3.7093: real time 3.7113 + EDDAV: cpu time 27.6844: real time 27.7033 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0763: real time 0.0769 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.7607: real time 31.7972 + + eigenvalue-minimisations : 3288 + total energy-change (2. order) :-0.2291039E-01 (-0.1378272E-01) + number of electron 761.9999999 magnetization 0.0000001 + augmentation part -16.2452115 magnetization 0.0042115 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55069.85375840 + -Hartree energ DENC = -10760.98950189 + -exchange EXHF = 2069.71094665 + -V(xc)+E(xc) XCENC = 1528.31285374 + PAW double counting = 61018.10993119 -60410.24583298 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.37874079 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.22114447 eV + + energy without entropy = -1021.22114447 energy(sigma->0) = -1021.22114447 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 38( 4) --------------------------------------- + + + POTLOK: cpu time 0.2876: real time 0.3028 + SETDIJ: cpu time 3.6978: real time 3.6997 + EDDAV: cpu time 28.1166: real time 28.1350 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0788: real time 0.0788 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.1829: real time 32.2184 + + eigenvalue-minimisations : 3576 + total energy-change (2. order) : 0.8275925E-03 (-0.2784064E-02) + number of electron 762.0000000 magnetization 0.0000000 + augmentation part -16.2474337 magnetization 0.0032829 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55069.85375840 + -Hartree energ DENC = -10761.22447062 + -exchange EXHF = 2069.66684404 + -V(xc)+E(xc) XCENC = 1528.31831826 + PAW double counting = 61016.54813269 -60408.68684347 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.10149739 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.22031688 eV + + energy without entropy = -1021.22031688 energy(sigma->0) = -1021.22031688 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 38( 5) --------------------------------------- + + + POTLOK: cpu time 0.2863: real time 0.3022 + SETDIJ: cpu time 3.6983: real time 3.7000 + EDDAV: cpu time 27.9298: real time 27.9499 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.9929: real time 32.0306 + + eigenvalue-minimisations : 3440 + total energy-change (2. order) :-0.1713363E-03 (-0.1143757E-02) + number of electron 762.0000001 magnetization 0.0000000 + augmentation part -16.2497825 magnetization 0.0032265 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55069.85375840 + -Hartree energ DENC = -10761.25852436 + -exchange EXHF = 2069.64464903 + -V(xc)+E(xc) XCENC = 1528.31783234 + PAW double counting = 61015.57852399 -60407.71642123 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.04574759 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.22048822 eV + + energy without entropy = -1021.22048822 energy(sigma->0) = -1021.22048822 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 38( 6) --------------------------------------- + + + POTLOK: cpu time 0.3026: real time 0.3027 + SETDIJ: cpu time 3.6998: real time 3.7016 + EDDAV: cpu time 28.2011: real time 28.2233 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0770: real time 0.0770 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.2826: real time 32.3068 + + eigenvalue-minimisations : 3664 + total energy-change (2. order) :-0.1650577E-03 (-0.4070915E-03) + number of electron 762.0000001 magnetization 0.0000000 + augmentation part -16.2491579 magnetization 0.0032132 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55069.85375840 + -Hartree energ DENC = -10761.27441886 + -exchange EXHF = 2069.65639177 + -V(xc)+E(xc) XCENC = 1528.31997149 + PAW double counting = 61014.86869981 -60407.00230587 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.04819120 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.22065327 eV + + energy without entropy = -1021.22065327 energy(sigma->0) = -1021.22065327 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 38( 7) --------------------------------------- + + + POTLOK: cpu time 0.2850: real time 0.3024 + SETDIJ: cpu time 3.7063: real time 3.7082 + EDDAV: cpu time 28.1438: real time 28.1639 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.2143: real time 32.2536 + + eigenvalue-minimisations : 3592 + total energy-change (2. order) :-0.1050789E-03 (-0.1628631E-03) + number of electron 762.0000001 magnetization 0.0000000 + augmentation part -16.2493592 magnetization 0.0032872 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55069.85375840 + -Hartree energ DENC = -10761.24075966 + -exchange EXHF = 2069.64656114 + -V(xc)+E(xc) XCENC = 1528.31827368 + PAW double counting = 61014.46215465 -60406.59658421 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.06960355 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.22075835 eV + + energy without entropy = -1021.22075835 energy(sigma->0) = -1021.22075835 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 38( 8) --------------------------------------- + + + POTLOK: cpu time 0.2922: real time 0.3036 + SETDIJ: cpu time 3.7005: real time 3.7020 + EDDAV: cpu time 28.3316: real time 28.3512 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0769: real time 0.0769 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.4032: real time 32.4357 + + eigenvalue-minimisations : 3664 + total energy-change (2. order) :-0.4441927E-04 (-0.6326801E-04) + number of electron 762.0000001 magnetization 0.0000000 + augmentation part -16.2489639 magnetization 0.0031514 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55069.85375840 + -Hartree energ DENC = -10761.25308927 + -exchange EXHF = 2069.65750215 + -V(xc)+E(xc) XCENC = 1528.31956545 + PAW double counting = 61014.14037359 -60406.27505819 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.06929609 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.22080277 eV + + energy without entropy = -1021.22080277 energy(sigma->0) = -1021.22080277 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 38( 9) --------------------------------------- + + + POTLOK: cpu time 0.2852: real time 0.3009 + SETDIJ: cpu time 3.7007: real time 3.7025 + EDDAV: cpu time 28.2432: real time 28.2618 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0770: real time 0.0770 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 32.3081: real time 32.3441 + + eigenvalue-minimisations : 3664 + total energy-change (2. order) :-0.2227104E-04 (-0.2787702E-04) + number of electron 762.0000001 magnetization 0.0000000 + augmentation part -16.2492715 magnetization 0.0030085 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55069.85375840 + -Hartree energ DENC = -10761.23961082 + -exchange EXHF = 2069.65015937 + -V(xc)+E(xc) XCENC = 1528.31848094 + PAW double counting = 61013.92067538 -60406.05633318 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.07339633 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.22082504 eV + + energy without entropy = -1021.22082504 energy(sigma->0) = -1021.22082504 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 38( 10) --------------------------------------- + + + POTLOK: cpu time 0.2854: real time 0.3024 + SETDIJ: cpu time 3.7031: real time 3.7047 + EDDAV: cpu time 28.2641: real time 28.2810 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.3325: real time 32.3679 + + eigenvalue-minimisations : 3696 + total energy-change (2. order) :-0.1029355E-04 (-0.1232482E-04) + number of electron 762.0000001 magnetization 0.0000000 + augmentation part -16.2492051 magnetization 0.0028833 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55069.85375840 + -Hartree energ DENC = -10761.24790863 + -exchange EXHF = 2069.65573395 + -V(xc)+E(xc) XCENC = 1528.31926299 + PAW double counting = 61013.78805845 -60405.92340135 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.07178034 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.22083534 eV + + energy without entropy = -1021.22083534 energy(sigma->0) = -1021.22083534 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 38( 11) --------------------------------------- + + + POTLOK: cpu time 0.3011: real time 0.3017 + SETDIJ: cpu time 3.7020: real time 3.7032 + EDDAV: cpu time 27.2155: real time 27.2332 + DOS: cpu time 0.0013: real time 0.0012 + CHARGE: cpu time 0.0765: real time 0.0765 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.2971: real time 31.3167 + + eigenvalue-minimisations : 2968 + total energy-change (2. order) :-0.5662695E-05 (-0.5896435E-05) + number of electron 762.0000001 magnetization 0.0000000 + augmentation part -16.2494317 magnetization 0.0027907 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55069.85375840 + -Hartree energ DENC = -10761.23696523 + -exchange EXHF = 2069.65056095 + -V(xc)+E(xc) XCENC = 1528.31856253 + PAW double counting = 61013.67749617 -60405.81273426 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.07696076 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.22084100 eV + + energy without entropy = -1021.22084100 energy(sigma->0) = -1021.22084100 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 38( 12) --------------------------------------- + + + POTLOK: cpu time 0.2870: real time 0.3014 + SETDIJ: cpu time 3.7019: real time 3.7036 + EDDAV: cpu time 26.7645: real time 26.7824 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0793: real time 0.0794 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.8347: real time 30.8689 + + eigenvalue-minimisations : 2568 + total energy-change (2. order) :-0.3207294E-05 (-0.3055559E-05) + number of electron 762.0000001 magnetization 0.0000000 + augmentation part -16.2494499 magnetization 0.0027379 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55069.85375840 + -Hartree energ DENC = -10761.23405878 + -exchange EXHF = 2069.65282917 + -V(xc)+E(xc) XCENC = 1528.31868889 + PAW double counting = 61013.63551383 -60405.77025496 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.08276195 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.22084421 eV + + energy without entropy = -1021.22084421 energy(sigma->0) = -1021.22084421 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 38( 13) --------------------------------------- + + + POTLOK: cpu time 0.3012: real time 0.3014 + SETDIJ: cpu time 3.7343: real time 3.7361 + EDDAV: cpu time 26.5815: real time 26.6004 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 30.6970: real time 30.7178 + + eigenvalue-minimisations : 2440 + total energy-change (2. order) :-0.2276530E-05 (-0.1814100E-05) + number of electron 762.0000001 magnetization 0.0000000 + augmentation part -16.2493907 magnetization 0.0026853 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55069.85375840 + -Hartree energ DENC = -10761.23355245 + -exchange EXHF = 2069.65301929 + -V(xc)+E(xc) XCENC = 1528.31878601 + PAW double counting = 61013.58099110 -60405.71534807 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.08394196 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.22084648 eV + + energy without entropy = -1021.22084648 energy(sigma->0) = -1021.22084648 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 38( 14) --------------------------------------- + + + POTLOK: cpu time 0.2891: real time 0.3029 + SETDIJ: cpu time 3.6965: real time 3.6979 + EDDAV: cpu time 25.7198: real time 25.7369 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.7854: real time 29.8177 + + eigenvalue-minimisations : 1768 + total energy-change (2. order) :-0.1558451E-05 (-0.1078044E-05) + number of electron 762.0000001 magnetization 0.0000000 + augmentation part -16.2494271 magnetization 0.0026443 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55069.85375840 + -Hartree energ DENC = -10761.23142346 + -exchange EXHF = 2069.65262453 + -V(xc)+E(xc) XCENC = 1528.31875814 + PAW double counting = 61013.56052407 -60405.69486456 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.08566636 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.22084804 eV + + energy without entropy = -1021.22084804 energy(sigma->0) = -1021.22084804 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 38( 15) --------------------------------------- + + + POTLOK: cpu time 0.2870: real time 0.3007 + SETDIJ: cpu time 3.6969: real time 3.6983 + EDDAV: cpu time 25.3158: real time 25.3346 + DOS: cpu time 0.0013: real time 0.0012 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.3802: real time 29.4140 + + eigenvalue-minimisations : 1480 + total energy-change (2. order) :-0.1331077E-05 (-0.8145733E-06) + number of electron 762.0000001 magnetization 0.0000000 + augmentation part -16.2494370 magnetization 0.0026052 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55069.85375840 + -Hartree energ DENC = -10761.22953188 + -exchange EXHF = 2069.65260918 + -V(xc)+E(xc) XCENC = 1528.31871434 + PAW double counting = 61013.54674062 -60405.68096005 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.08762118 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.22084937 eV + + energy without entropy = -1021.22084937 energy(sigma->0) = -1021.22084937 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 38( 16) --------------------------------------- + + + POTLOK: cpu time 0.2868: real time 0.3028 + SETDIJ: cpu time 3.7028: real time 3.7049 + EDDAV: cpu time 25.1770: real time 25.1959 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 29.2454: real time 29.2824 + + eigenvalue-minimisations : 1408 + total energy-change (2. order) :-0.1219437E-05 (-0.7081136E-06) + number of electron 762.0000001 magnetization 0.0000000 + augmentation part -16.2494532 magnetization 0.0025727 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55069.85375840 + -Hartree energ DENC = -10761.22794611 + -exchange EXHF = 2069.65253710 + -V(xc)+E(xc) XCENC = 1528.31867658 + PAW double counting = 61013.53798214 -60405.67209944 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.08920044 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.22085059 eV + + energy without entropy = -1021.22085059 energy(sigma->0) = -1021.22085059 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 38( 17) --------------------------------------- + + + POTLOK: cpu time 0.2852: real time 0.3025 + SETDIJ: cpu time 3.7039: real time 3.7059 + EDDAV: cpu time 25.1825: real time 25.1995 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0767: real time 0.0767 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.2506: real time 29.2868 + + eigenvalue-minimisations : 1368 + total energy-change (2. order) :-0.1144726E-05 (-0.6413126E-06) + number of electron 762.0000001 magnetization 0.0000000 + augmentation part -16.2494653 magnetization 0.0025474 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55069.85375840 + -Hartree energ DENC = -10761.22673148 + -exchange EXHF = 2069.65252505 + -V(xc)+E(xc) XCENC = 1528.31864857 + PAW double counting = 61013.53238495 -60405.66639205 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.09048637 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.22085174 eV + + energy without entropy = -1021.22085174 energy(sigma->0) = -1021.22085174 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 38( 18) --------------------------------------- + + + POTLOK: cpu time 0.3017: real time 0.3018 + SETDIJ: cpu time 3.7055: real time 3.7072 + EDDAV: cpu time 25.1962: real time 25.2128 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.2831: real time 29.3015 + + eigenvalue-minimisations : 1392 + total energy-change (2. order) :-0.1084259E-05 (-0.5931199E-06) + number of electron 762.0000001 magnetization 0.0000000 + augmentation part -16.2494696 magnetization 0.0025264 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55069.85375840 + -Hartree energ DENC = -10761.22592024 + -exchange EXHF = 2069.65254917 + -V(xc)+E(xc) XCENC = 1528.31863660 + PAW double counting = 61013.52962553 -60405.66353455 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.09140893 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.22085282 eV + + energy without entropy = -1021.22085282 energy(sigma->0) = -1021.22085282 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 38( 19) --------------------------------------- + + + POTLOK: cpu time 0.2842: real time 0.3018 + SETDIJ: cpu time 3.7024: real time 3.7042 + EDDAV: cpu time 25.1597: real time 25.1758 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.2262: real time 29.2617 + + eigenvalue-minimisations : 1344 + total energy-change (2. order) :-0.1027784E-05 (-0.5457022E-06) + number of electron 762.0000001 magnetization 0.0000000 + augmentation part -16.2494743 magnetization 0.0025100 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55069.85375840 + -Hartree energ DENC = -10761.22544955 + -exchange EXHF = 2069.65255726 + -V(xc)+E(xc) XCENC = 1528.31863183 + PAW double counting = 61013.52703082 -60405.66087583 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.09194797 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.22085385 eV + + energy without entropy = -1021.22085385 energy(sigma->0) = -1021.22085385 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 38( 20) --------------------------------------- + + + POTLOK: cpu time 0.2890: real time 0.3022 + SETDIJ: cpu time 3.7074: real time 3.7091 + EDDAV: cpu time 25.1166: real time 25.1338 + DOS: cpu time 0.0012: real time 0.0012 + -------------------------------------------- + LOOP: cpu time 29.1142: real time 29.1463 + + eigenvalue-minimisations : 1352 + total energy-change (2. order) :-0.9752598E-06 (-0.5143677E-06) + number of electron 762.0000001 magnetization 0.0000000 + augmentation part -16.2494743 magnetization 0.0025100 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55069.85375840 + -Hartree energ DENC = -10761.22517711 + -exchange EXHF = 2069.65257711 + -V(xc)+E(xc) XCENC = 1528.31862849 + PAW double counting = 61013.52577773 -60405.65956874 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.09229191 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.22085483 eV + + energy without entropy = -1021.22085483 energy(sigma->0) = -1021.22085483 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + + average (electrostatic) potential at core + the test charge radii are 1.1513 0.7215 + (the norm of the test charge is 1.0000) + 1 -73.6769 2 -73.6529 3 -73.6798 4 -73.6715 5 -73.7275 + 6 -73.6342 7 -73.6647 8 -73.6906 9 -73.5203 10 -73.6307 + 11 -73.6958 12 -73.7602 13 -73.6891 14 -73.6027 15 -73.5931 + 16 -73.7171 17 -69.8450 18 -73.6453 19 -73.6814 20 -73.5501 + 21 -69.8246 22 -73.5942 23 -73.6799 24 -73.7460 25 -73.6288 + 26 -73.6143 27 -73.6318 28 -73.6551 29 -73.6561 30 -73.6412 + 31 -73.6077 32 -73.6485 33 -61.2775 34 -61.1484 35 -61.3012 + 36 -61.1323 37 -61.3845 38 -61.3210 39 -61.1739 40 -61.2231 + 41 -61.2784 42 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-0.430458 0.059430 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -1021.22085483 eV + + energy without entropy= -1021.22085483 energy(sigma->0) = -1021.22085483 + + d Force = 0.3008321E-01[ 0.818E-02, 0.520E-01] d Energy = 0.3033862E-01-0.255E-03 + d Force =-0.4420947E+01[-0.480E+01,-0.404E+01] d Ewald =-0.4421051E+01 0.104E-03 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9718: real time 3.9739 + + +-------------------------------------------------------------------------------------------------------- + + + Conjugate gradient step on ions: + trial-energy change: -0.030339 1 .order -0.030083 -0.051983 -0.008183 + (g-gl).g = 0.564E-01 g.g = 0.594E-01 gl.gl = 0.102E+00 + g(Force) = 0.594E-01 g(Stress)= 0.000E+00 ortho = 0.108E-03 + gamma = 0.55253 + trial = 0.87456 + opt step = 1.03148 (harmonic = 1.03796) maximal distance =0.01201500 + next E = -1021.221590 (d E = -0.03107) + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0269: real time 0.0989 + FEWALD: cpu time 0.0042: real time 0.0042 + + real space projection operators: + total allocation : 64517.88 KBytes + max/ min on nodes : 4806.00 3676.00 + + ORTHCH: cpu time 0.2135: real time 0.2135 + LOOP+: cpu time 683.4806: real time 684.2364 + + +--------------------------------------- Ionic step 39 ------------------------------------------- + + + + +--------------------------------------- Iteration 39( 1) --------------------------------------- + + + POTLOK: cpu time 0.2688: real time 0.2688 + SETDIJ: cpu time 3.7094: real time 3.7116 + EDDAV: cpu time 25.8384: real time 25.8585 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0774: 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energy(sigma->0) = -1021.21113820 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 39( 2) --------------------------------------- + + + POTLOK: cpu time 0.2860: real time 0.3022 + SETDIJ: cpu time 3.6916: real time 3.6939 + EDDAV: cpu time 27.3507: real time 27.3714 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.4076: real time 31.4468 + + eigenvalue-minimisations : 3032 + total energy-change (2. order) :-0.9794567E-02 (-0.4531104E-02) + number of electron 762.0000003 magnetization 0.0000001 + augmentation part -16.2491849 magnetization 0.0024831 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55068.97961175 + -Hartree energ DENC = -10762.01368050 + -exchange EXHF = 2069.65064629 + -V(xc)+E(xc) XCENC = 1528.31869928 + PAW double counting = 61013.69182778 -60405.82503634 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.17673553 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.22093277 eV + + energy without entropy = -1021.22093277 energy(sigma->0) = -1021.22093277 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 39( 3) --------------------------------------- + + + POTLOK: cpu time 0.2808: real time 0.2991 + SETDIJ: cpu time 3.6932: real time 3.6957 + EDDAV: cpu time 27.7155: real time 27.7396 + DOS: cpu time 0.0012: real time 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entropy = -1021.22167255 energy(sigma->0) = -1021.22167255 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 39( 4) --------------------------------------- + + + POTLOK: cpu time 0.2786: real time 0.2958 + SETDIJ: cpu time 3.6858: real time 3.6882 + EDDAV: cpu time 28.1041: real time 28.1236 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0774: real time 0.0774 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.1479: real time 32.1870 + + eigenvalue-minimisations : 3600 + total energy-change (2. order) : 0.2484008E-04 (-0.9212017E-04) + number of electron 762.0000004 magnetization 0.0000001 + augmentation part -16.2498244 magnetization 0.0021505 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55068.97961175 + -Hartree energ DENC = -10762.05268370 + -exchange EXHF = 2069.65089782 + -V(xc)+E(xc) XCENC = 1528.31897627 + PAW double counting = 61013.56364470 -60405.69737663 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.13845242 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.22164771 eV + + energy without entropy = -1021.22164771 energy(sigma->0) = -1021.22164771 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 39( 5) --------------------------------------- + + + POTLOK: cpu time 0.2820: real time 0.2952 + SETDIJ: cpu time 3.7122: real time 3.7144 + EDDAV: cpu time 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25.8520: real time 25.8696 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0782: real time 0.0782 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.9046: real time 29.9241 + + eigenvalue-minimisations : 1904 + total energy-change (2. order) : 0.1219223E+00 (-0.7775288E+00) + number of electron 762.0000009 magnetization 0.0000001 + augmentation part -16.2534112 magnetization 0.0017354 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.22673773 + -Hartree energ DENC = -10760.86500384 + -exchange EXHF = 2069.62720159 + -V(xc)+E(xc) XCENC = 1528.31306502 + PAW double counting = 61013.37585208 -60405.50719315 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4689.92989010 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.09974814 eV + + energy without entropy = -1021.09974814 energy(sigma->0) = -1021.09974814 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 40( 2) --------------------------------------- + + + POTLOK: cpu time 0.2790: real time 0.2968 + SETDIJ: cpu time 3.7035: real time 3.7053 + EDDAV: cpu time 27.3708: real time 27.3879 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.4329: real time 31.4696 + + eigenvalue-minimisations : 3016 + total energy-change (2. order) :-0.1268447E+00 (-0.5967732E-01) + number of electron 762.0000012 magnetization 0.0000001 + augmentation part -16.2519184 magnetization 0.0018666 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.22673773 + -Hartree energ DENC = -10760.71778007 + -exchange EXHF = 2069.62278979 + -V(xc)+E(xc) XCENC = 1528.30425879 + PAW double counting = 61014.29341345 -60406.41709762 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.19839742 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.22659281 eV + + energy without entropy = -1021.22659281 energy(sigma->0) = -1021.22659281 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 40( 3) --------------------------------------- + + + POTLOK: cpu time 0.2824: real time 0.2950 + SETDIJ: cpu time 3.7094: real time 3.7107 + EDDAV: cpu time 27.7362: real time 27.7555 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0769: real time 0.0769 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.8069: real time 31.8402 + + eigenvalue-minimisations : 3288 + total energy-change (2. order) :-0.1022962E-01 (-0.5657159E-02) + number of electron 762.0000013 magnetization 0.0000001 + augmentation part -16.2488652 magnetization 0.0014689 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.22673773 + -Hartree energ DENC = -10760.86261183 + -exchange EXHF = 2069.67022616 + -V(xc)+E(xc) XCENC = 1528.31238841 + PAW double counting = 61013.77324793 -60405.89520079 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.12109259 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.23682243 eV + + energy without entropy = -1021.23682243 energy(sigma->0) = -1021.23682243 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 40( 4) --------------------------------------- + + + POTLOK: cpu time 0.2843: real time 0.2969 + SETDIJ: cpu time 3.7100: real time 3.7119 + EDDAV: cpu time 28.2393: real time 28.2588 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0768: real time 0.0768 + MIXING: cpu time 0.0007: real time 0.0013 + -------------------------------------------- + LOOP: cpu time 32.3124: real time 32.3470 + + eigenvalue-minimisations : 3632 + total energy-change (2. order) : 0.4497771E-03 (-0.1269938E-02) + number of electron 762.0000014 magnetization 0.0000001 + augmentation part -16.2494311 magnetization 0.0009447 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.22673773 + -Hartree energ DENC = -10760.89512869 + -exchange EXHF = 2069.64062300 + -V(xc)+E(xc) XCENC = 1528.31188424 + PAW double counting = 61013.06968902 -60405.19676489 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.05289561 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.23637265 eV + + energy without entropy = -1021.23637265 energy(sigma->0) = -1021.23637265 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 40( 5) --------------------------------------- + + + POTLOK: cpu time 0.2838: real time 0.2959 + SETDIJ: cpu time 3.7089: real time 3.7105 + EDDAV: cpu time 27.8152: real time 27.8331 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.8879: real time 31.9195 + + eigenvalue-minimisations : 3360 + total energy-change (2. order) :-0.2638275E-03 (-0.5191635E-03) + number of electron 762.0000015 magnetization 0.0000001 + augmentation part -16.2511839 magnetization 0.0006105 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.22673773 + -Hartree energ DENC = -10760.89863837 + -exchange EXHF = 2069.63568010 + -V(xc)+E(xc) XCENC = 1528.31118583 + PAW double counting = 61012.56366140 -60404.69268439 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.04206132 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.23663648 eV + + energy without entropy = -1021.23663648 energy(sigma->0) = -1021.23663648 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 40( 6) --------------------------------------- + + + POTLOK: cpu time 0.2946: real time 0.2952 + SETDIJ: cpu time 3.7074: real time 3.7086 + EDDAV: cpu time 28.1999: real time 28.2198 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.2816: real time 32.3033 + + eigenvalue-minimisations : 3632 + total energy-change (2. order) :-0.6111682E-04 (-0.1852446E-03) + number of electron 762.0000015 magnetization 0.0000001 + augmentation part -16.2513250 magnetization 0.0004935 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.22673773 + -Hartree energ DENC = -10760.91393416 + -exchange EXHF = 2069.64408287 + -V(xc)+E(xc) XCENC = 1528.31281465 + PAW double counting = 61012.14827280 -60404.27403928 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.04011474 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.23669760 eV + + energy without entropy = -1021.23669760 energy(sigma->0) = -1021.23669760 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 40( 7) --------------------------------------- + + + POTLOK: cpu time 0.2778: real time 0.2950 + SETDIJ: cpu time 3.7062: real time 3.7081 + EDDAV: cpu time 28.1184: real time 28.1385 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.1811: real time 32.2204 + + eigenvalue-minimisations : 3544 + total energy-change (2. order) :-0.5473722E-04 (-0.7483590E-04) + number of electron 762.0000016 magnetization 0.0000001 + augmentation part -16.2514268 magnetization 0.0004913 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.22673773 + -Hartree energ DENC = -10760.88917896 + -exchange EXHF = 2069.63547163 + -V(xc)+E(xc) XCENC = 1528.31168710 + PAW double counting = 61011.95174407 -60404.07584638 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.05685007 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.23675233 eV + + energy without entropy = -1021.23675233 energy(sigma->0) = -1021.23675233 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 40( 8) --------------------------------------- + + + POTLOK: cpu time 0.2828: real time 0.2961 + SETDIJ: cpu time 3.7077: real time 3.7097 + EDDAV: cpu time 28.2410: real time 28.2607 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0768: real time 0.0768 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.3105: real time 32.3454 + + eigenvalue-minimisations : 3664 + total energy-change (2. order) :-0.2058216E-04 (-0.2794279E-04) + number of electron 762.0000016 magnetization 0.0000001 + augmentation part -16.2512550 magnetization 0.0004677 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.22673773 + -Hartree energ DENC = -10760.89121629 + -exchange EXHF = 2069.64104084 + -V(xc)+E(xc) XCENC = 1528.31238222 + PAW double counting = 61011.81419828 -60403.93714570 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.06225253 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.23677291 eV + + energy without entropy = -1021.23677291 energy(sigma->0) = -1021.23677291 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 40( 9) --------------------------------------- + + + POTLOK: cpu time 0.2790: real time 0.2951 + SETDIJ: cpu time 3.7078: real time 3.7089 + EDDAV: cpu time 28.2098: real time 28.2295 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0936: real time 0.0936 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 32.2926: real time 32.3296 + + eigenvalue-minimisations : 3664 + total energy-change (2. order) :-0.1047896E-04 (-0.1279926E-04) + number of electron 762.0000016 magnetization 0.0000001 + augmentation part -16.2514924 magnetization 0.0004320 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.22673773 + -Hartree energ DENC = -10760.88065844 + -exchange EXHF = 2069.63735187 + -V(xc)+E(xc) XCENC = 1528.31174924 + PAW double counting = 61011.72712707 -60403.84991454 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.06865885 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.23678339 eV + + energy without entropy = -1021.23678339 energy(sigma->0) = -1021.23678339 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 40( 10) --------------------------------------- + + + POTLOK: cpu time 0.2854: real time 0.3012 + SETDIJ: cpu time 3.7095: real time 3.7112 + EDDAV: cpu time 27.2330: real time 27.2518 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0765: real time 0.0765 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.3066: real time 31.3430 + + eigenvalue-minimisations : 2968 + total energy-change (2. order) :-0.4580066E-05 (-0.5423502E-05) + number of electron 762.0000016 magnetization 0.0000001 + augmentation part -16.2513869 magnetization 0.0003653 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.22673773 + -Hartree energ DENC = -10760.88681898 + -exchange EXHF = 2069.64173529 + -V(xc)+E(xc) XCENC = 1528.31229205 + PAW double counting = 61011.68309017 -60403.80528013 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.06802664 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.23678797 eV + + energy without entropy = -1021.23678797 energy(sigma->0) = -1021.23678797 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 40( 11) --------------------------------------- + + + POTLOK: cpu time 0.2952: real time 0.2953 + SETDIJ: cpu time 3.7609: real time 3.7628 + EDDAV: cpu time 26.8149: real time 26.8340 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0817: real time 0.0817 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.9547: real time 30.9759 + + eigenvalue-minimisations : 2616 + total energy-change (2. order) :-0.2871041E-05 (-0.2782798E-05) + number of electron 762.0000016 magnetization 0.0000001 + augmentation part -16.2514454 magnetization 0.0002880 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.22673773 + -Hartree energ DENC = -10760.88434995 + -exchange EXHF = 2069.63923421 + -V(xc)+E(xc) XCENC = 1528.31203787 + PAW double counting = 61011.63973522 -60403.76168132 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.06798713 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.23679084 eV + + energy without entropy = -1021.23679084 energy(sigma->0) = -1021.23679084 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 40( 12) --------------------------------------- + + + POTLOK: cpu time 0.2794: real time 0.2950 + SETDIJ: cpu time 3.7142: real time 3.7162 + EDDAV: cpu time 26.5651: real time 26.5826 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.6389: real time 30.6739 + + eigenvalue-minimisations : 2400 + total energy-change (2. order) :-0.1792653E-05 (-0.1546231E-05) + number of electron 762.0000016 magnetization 0.0000001 + augmentation part -16.2515624 magnetization 0.0002499 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.22673773 + -Hartree energ DENC = -10760.88012150 + -exchange EXHF = 2069.63889024 + -V(xc)+E(xc) XCENC = 1528.31182717 + PAW double counting = 61011.63399870 -60403.75572731 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.07188019 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.23679264 eV + + energy without entropy = -1021.23679264 energy(sigma->0) = -1021.23679264 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 40( 13) --------------------------------------- + + + POTLOK: cpu time 0.2948: real time 0.2949 + SETDIJ: cpu time 3.7310: real time 3.7330 + EDDAV: cpu time 25.6251: real time 25.6432 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0905: real time 0.0905 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.7435: real time 29.7638 + + eigenvalue-minimisations : 1696 + total energy-change (2. order) :-0.1267296E-05 (-0.8616580E-06) + number of electron 762.0000016 magnetization 0.0000001 + augmentation part -16.2515360 magnetization 0.0002142 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.22673773 + -Hartree energ DENC = -10760.87898766 + -exchange EXHF = 2069.63958310 + -V(xc)+E(xc) XCENC = 1528.31184491 + PAW double counting = 61011.62094782 -60403.74221490 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.07418745 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.23679390 eV + + energy without entropy = -1021.23679390 energy(sigma->0) = -1021.23679390 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 40( 14) --------------------------------------- + + + POTLOK: cpu time 0.2815: real time 0.2975 + SETDIJ: cpu time 3.7193: real time 3.7209 + EDDAV: cpu time 25.2530: real time 25.2707 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0768: real time 0.0768 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.3330: real time 29.3682 + + eigenvalue-minimisations : 1408 + total energy-change (2. order) :-0.1087864E-05 (-0.6605933E-06) + number of electron 762.0000016 magnetization 0.0000001 + augmentation part -16.2515622 magnetization 0.0001910 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.22673773 + -Hartree energ DENC = -10760.87853934 + -exchange EXHF = 2069.63954522 + -V(xc)+E(xc) XCENC = 1528.31185391 + PAW double counting = 61011.60919315 -60403.73027825 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.07478994 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.23679499 eV + + energy without entropy = -1021.23679499 energy(sigma->0) = -1021.23679499 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 40( 15) --------------------------------------- + + + POTLOK: cpu time 0.2803: real time 0.2943 + SETDIJ: cpu time 3.7103: real time 3.7121 + EDDAV: cpu time 25.1982: real time 25.2154 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.2678: real time 29.3009 + + eigenvalue-minimisations : 1368 + total energy-change (2. order) :-0.1013876E-05 (-0.5772362E-06) + number of electron 762.0000016 magnetization 0.0000001 + augmentation part -16.2515481 magnetization 0.0001677 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.22673773 + -Hartree energ DENC = -10760.87825802 + -exchange EXHF = 2069.63970129 + -V(xc)+E(xc) XCENC = 1528.31189165 + PAW double counting = 61011.60315074 -60403.72407926 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.07542268 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.23679601 eV + + energy without entropy = -1021.23679601 energy(sigma->0) = -1021.23679601 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 40( 16) --------------------------------------- + + + POTLOK: cpu time 0.2835: real time 0.2965 + SETDIJ: cpu time 3.7106: real time 3.7124 + EDDAV: cpu time 25.1760: real time 25.1936 + DOS: cpu time 0.0012: real time 0.0012 + -------------------------------------------- + LOOP: cpu time 29.1711: real time 29.2036 + + eigenvalue-minimisations : 1344 + total energy-change (2. order) :-0.9514329E-06 (-0.5273668E-06) + number of electron 762.0000016 magnetization 0.0000001 + augmentation part -16.2515481 magnetization 0.0001677 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.22673773 + -Hartree energ DENC = -10760.87792964 + -exchange EXHF = 2069.63959337 + -V(xc)+E(xc) XCENC = 1528.31188300 + PAW double counting = 61011.59761777 -60403.71848941 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.07569231 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.23679696 eV + + energy without entropy = -1021.23679696 energy(sigma->0) = -1021.23679696 + exchange ACFDT corr. = 0.00000000 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6.79323 6.74799 -0.009837 0.018657 0.004465 + 9.39894 9.42579 6.68941 -0.012460 0.001111 -0.002948 + 4.03955 1.36968 9.37114 -0.013790 -0.010324 0.034321 + 6.70787 4.05389 9.39311 0.015949 -0.025379 -0.058620 + 9.40458 6.74999 9.38716 0.000670 -0.040413 0.006760 + 1.35290 9.42816 4.02061 -0.012377 -0.000015 -0.037395 + 1.34199 6.72991 6.71840 0.023544 -0.044068 -0.031944 + 4.04032 9.43141 6.70158 -0.005442 -0.018093 -0.009033 + 1.35215 4.06089 9.39403 -0.008968 -0.041831 -0.034145 + 4.03914 6.72778 9.40045 -0.013901 -0.007479 -0.018956 + 6.71971 9.42211 9.37239 -0.002974 -0.008678 -0.012578 + 1.35065 9.42634 9.38833 0.016999 -0.013782 0.027427 + ----------------------------------------------------------------------------------- + total drift: 0.076155 -0.457297 0.026612 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -1021.23679696 eV + + energy without entropy= -1021.23679696 energy(sigma->0) = -1021.23679696 + + d Force = 0.1500625E-01[ 0.765E-02, 0.224E-01] d Energy = 0.1512556E-01-0.119E-03 + d Force = 0.1247131E+01[ 0.111E+01, 0.138E+01] d Ewald = 0.1247126E+01 0.508E-05 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9714: real time 3.9735 + + +-------------------------------------------------------------------------------------------------------- + + + Conjugate gradient step on ions: + trial-energy change: -0.015126 1 .order -0.015006 -0.022360 -0.007652 + (g-gl).g = 0.246E-01 g.g = 0.244E-01 gl.gl = 0.594E-01 + g(Force) = 0.244E-01 g(Stress)= 0.000E+00 ortho = 0.592E-03 + gamma = 0.41400 + trial = 0.90595 + opt step = 1.34550 (harmonic = 1.37727) maximal distance =0.01167181 + next E = -1021.238667 (d E = -0.01700) + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0268: real time 0.1141 + FEWALD: cpu time 0.0043: real time 0.0043 + + real space projection operators: + total allocation : 64510.19 KBytes + max/ min on nodes : 4803.06 3674.94 + + ORTHCH: cpu time 0.2122: real time 0.2123 + LOOP+: cpu time 563.5867: real time 564.2182 + + +--------------------------------------- Ionic step 41 ------------------------------------------- + + + + +--------------------------------------- Iteration 41( 1) --------------------------------------- + + + POTLOK: cpu time 0.2684: real time 0.2684 + SETDIJ: cpu time 3.7090: real time 3.7109 + EDDAV: cpu time 25.8926: real time 25.9101 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0768: real time 0.0768 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.9489: real time 29.9684 + + eigenvalue-minimisations : 1912 + total energy-change (2. order) : 0.3014970E-01 (-0.1830893E+00) + number of electron 762.0000018 magnetization 0.0000001 + augmentation part -16.2526650 magnetization -0.0000376 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.73261403 + -Hartree energ DENC = -10760.39052959 + -exchange EXHF = 2069.63426882 + -V(xc)+E(xc) XCENC = 1528.31026460 + PAW double counting = 61011.59485628 -60403.71567675 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.02017363 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.20664630 eV + + energy without entropy = -1021.20664630 energy(sigma->0) = -1021.20664630 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 41( 2) --------------------------------------- + + + POTLOK: cpu time 0.2817: real time 0.2960 + SETDIJ: cpu time 3.7069: real time 3.7087 + EDDAV: cpu time 27.3521: real time 27.3694 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0776: real time 0.0781 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.4202: real time 31.4540 + + eigenvalue-minimisations : 3024 + total energy-change (2. order) :-0.2986047E-01 (-0.1403615E-01) + number of electron 762.0000019 magnetization 0.0000001 + augmentation part -16.2520750 magnetization 0.0000121 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.73261403 + -Hartree energ DENC = -10760.37213307 + -exchange EXHF = 2069.63611548 + -V(xc)+E(xc) XCENC = 1528.30871842 + PAW double counting = 61011.83132606 -60403.94966988 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.07120775 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.23650677 eV + + energy without entropy = -1021.23650677 energy(sigma->0) = -1021.23650677 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 41( 3) --------------------------------------- + + + POTLOK: cpu time 0.2795: real time 0.2949 + SETDIJ: cpu time 3.6915: real time 3.6932 + EDDAV: cpu time 27.6495: real time 27.6680 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0765: real time 0.0765 + MIXING: cpu time 0.0010: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 31.6993: real time 31.7349 + + eigenvalue-minimisations : 3280 + total energy-change (2. order) :-0.2398665E-02 (-0.1322921E-02) + number of electron 762.0000020 magnetization 0.0000001 + augmentation part -16.2510870 magnetization -0.0001901 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.73261403 + -Hartree energ DENC = -10760.40579471 + -exchange EXHF = 2069.64436240 + -V(xc)+E(xc) XCENC = 1528.31018743 + PAW double counting = 61011.70092325 -60403.81951137 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.04941642 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.23890544 eV + + energy without entropy = -1021.23890544 energy(sigma->0) = -1021.23890544 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 41( 4) --------------------------------------- + + + POTLOK: cpu time 0.2815: real time 0.2966 + SETDIJ: cpu time 3.6923: real time 3.6936 + EDDAV: cpu time 28.2017: real time 28.2221 + DOS: cpu time 0.0013: real time 0.0012 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.2553: real time 32.2920 + + eigenvalue-minimisations : 3632 + total energy-change (2. order) : 0.1024875E-03 (-0.3021966E-03) + number of electron 762.0000020 magnetization 0.0000001 + augmentation part -16.2515040 magnetization -0.0004505 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.73261403 + -Hartree energ DENC = -10760.40910258 + -exchange EXHF = 2069.63443617 + -V(xc)+E(xc) XCENC = 1528.30942907 + PAW double counting = 61011.52067509 -60403.64123654 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.03334812 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.23880295 eV + + energy without entropy = -1021.23880295 energy(sigma->0) = -1021.23880295 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 41( 5) --------------------------------------- + + + POTLOK: cpu time 0.2926: real time 0.3085 + SETDIJ: cpu time 3.7307: real time 3.7325 + EDDAV: cpu time 27.8145: real time 27.8332 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0767: real time 0.0772 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.9167: real time 31.9537 + + eigenvalue-minimisations : 3368 + total energy-change (2. order) :-0.6465740E-04 (-0.1233474E-03) + number of electron 762.0000020 magnetization 0.0000001 + augmentation part -16.2521854 magnetization -0.0006101 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.73261403 + -Hartree energ DENC = -10760.41181603 + -exchange EXHF = 2069.63458165 + -V(xc)+E(xc) XCENC = 1528.30935702 + PAW double counting = 61011.37212113 -60403.49256172 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.03089363 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.23886761 eV + + energy without entropy = -1021.23886761 energy(sigma->0) = -1021.23886761 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 41( 6) --------------------------------------- + + + POTLOK: cpu time 0.2957: real time 0.2958 + SETDIJ: cpu time 3.6925: real time 3.6941 + EDDAV: cpu time 28.1167: real time 28.1352 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.1846: real time 32.2048 + + eigenvalue-minimisations : 3632 + total energy-change (2. order) :-0.1565785E-04 (-0.4451823E-04) + number of electron 762.0000021 magnetization 0.0000001 + augmentation part -16.2522948 magnetization -0.0006652 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.73261403 + -Hartree energ DENC = -10760.41313339 + -exchange EXHF = 2069.63615734 + -V(xc)+E(xc) XCENC = 1528.30974221 + PAW double counting = 61011.24871876 -60403.36742871 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.03328344 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.23888327 eV + + energy without entropy = -1021.23888327 energy(sigma->0) = -1021.23888327 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 41( 7) --------------------------------------- + + + POTLOK: cpu time 0.2790: real time 0.2958 + SETDIJ: cpu time 3.6905: real time 3.6924 + EDDAV: cpu time 27.9990: real time 28.0178 + DOS: cpu time 0.0013: real time 0.0012 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.0483: real time 32.0858 + + eigenvalue-minimisations : 3536 + total energy-change (2. order) :-0.1404847E-04 (-0.1820989E-04) + number of electron 762.0000021 magnetization 0.0000001 + augmentation part -16.2523237 magnetization -0.0006591 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.73261403 + -Hartree energ DENC = -10760.40222847 + -exchange EXHF = 2069.63343599 + -V(xc)+E(xc) XCENC = 1528.30931195 + PAW double counting = 61011.19568322 -60403.31334336 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.04210062 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.23889731 eV + + energy without entropy = -1021.23889731 energy(sigma->0) = -1021.23889731 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 41( 8) --------------------------------------- + + + POTLOK: cpu time 0.2810: real time 0.2958 + SETDIJ: cpu time 3.7016: real time 3.7034 + EDDAV: cpu time 28.1107: real time 28.1318 + DOS: cpu time 0.0088: real time 0.0095 + CHARGE: cpu time 0.0818: real time 0.0822 + MIXING: cpu time 0.0030: real time 0.0030 + -------------------------------------------- + LOOP: cpu time 32.1884: real time 32.2271 + + eigenvalue-minimisations : 3560 + total energy-change (2. order) :-0.5739586E-05 (-0.7036743E-05) + number of electron 762.0000021 magnetization 0.0000001 + augmentation part -16.2522550 magnetization -0.0006753 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.73261403 + -Hartree energ DENC = -10760.40162184 + -exchange EXHF = 2069.63538317 + -V(xc)+E(xc) XCENC = 1528.30951685 + PAW double counting = 61011.15796485 -60403.27497448 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.04551559 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.23890305 eV + + energy without entropy = -1021.23890305 energy(sigma->0) = -1021.23890305 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 41( 9) --------------------------------------- + + + POTLOK: cpu time 0.2938: real time 0.3082 + SETDIJ: cpu time 3.6983: real time 3.7004 + EDDAV: cpu time 27.0569: real time 27.0755 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 31.1272: real time 31.1622 + + eigenvalue-minimisations : 2840 + total energy-change (2. order) :-0.3103380E-05 (-0.3254552E-05) + number of electron 762.0000021 magnetization 0.0000001 + augmentation part -16.2522979 magnetization -0.0007025 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.73261403 + -Hartree energ DENC = -10760.39757674 + -exchange EXHF = 2069.63431327 + -V(xc)+E(xc) XCENC = 1528.30930357 + PAW double counting = 61011.13430752 -60403.25114612 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.04845163 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.23890616 eV + + energy without entropy = -1021.23890616 energy(sigma->0) = -1021.23890616 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 41( 10) --------------------------------------- + + + POTLOK: cpu time 0.2780: real time 0.2952 + SETDIJ: cpu time 3.6932: real time 3.6944 + EDDAV: cpu time 26.5370: real time 26.5547 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.5880: real time 30.6242 + + eigenvalue-minimisations : 2408 + total energy-change (2. order) :-0.1778553E-05 (-0.1598796E-05) + number of electron 762.0000021 magnetization 0.0000001 + augmentation part -16.2523067 magnetization -0.0007425 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.73261403 + -Hartree energ DENC = -10760.39759594 + -exchange EXHF = 2069.63526546 + -V(xc)+E(xc) XCENC = 1528.30936615 + PAW double counting = 61011.12326371 -60403.23991518 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.04963610 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.23890794 eV + + energy without entropy = -1021.23890794 energy(sigma->0) = -1021.23890794 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 41( 11) --------------------------------------- + + + POTLOK: cpu time 0.2964: real time 0.2965 + SETDIJ: cpu time 3.7217: real time 3.7236 + EDDAV: cpu time 25.7708: real time 25.7881 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0770: real time 0.0770 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.8679: real time 29.8871 + + eigenvalue-minimisations : 1832 + total energy-change (2. order) :-0.1199075E-05 (-0.8627899E-06) + number of electron 762.0000021 magnetization 0.0000001 + augmentation part -16.2523122 magnetization -0.0007756 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55070.73261403 + -Hartree energ DENC = -10760.39749152 + -exchange EXHF = 2069.63512551 + -V(xc)+E(xc) XCENC = 1528.30937248 + PAW double counting = 61011.10981494 -60403.22629664 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.04977789 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.23890913 eV + + energy without entropy = -1021.23890913 energy(sigma->0) = -1021.23890913 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 41( 12) --------------------------------------- + + + POTLOK: cpu time 0.2799: real time 0.2960 + SETDIJ: cpu time 3.6885: real time 3.6903 + EDDAV: cpu time 25.2507: real time 25.2679 + DOS: cpu time 0.0012: real time 0.0012 + -------------------------------------------- + LOOP: cpu time 29.2203: real time 29.2553 + + eigenvalue-minimisations : 1400 + total energy-change (2. order) :-0.9742266E-06 (-0.5953770E-06) + number of electron 762.0000021 magnetization 0.0000001 + augmentation part -16.2523122 magnetization -0.0007756 + + Free energy of the ion-electron system (eV) + 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+-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9636: real time 3.9656 + + +-------------------------------------------------------------------------------------------------------- + + + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0350: real time 0.2862 + FEWALD: cpu time 0.0058: real time 0.0058 + + real space projection operators: + total allocation : 64514.44 KBytes + max/ min on nodes : 4801.31 3675.75 + + ORTHCH: cpu time 0.2120: real time 0.2128 + LOOP+: cpu time 439.7931: real time 440.4807 + + +--------------------------------------- Ionic step 42 ------------------------------------------- + + + + +--------------------------------------- Iteration 42( 1) --------------------------------------- + + + POTLOK: cpu time 0.2716: real time 0.2719 + SETDIJ: cpu time 3.7642: real time 3.7661 + EDDAV: cpu time 25.9078: real time 25.9254 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0799: real time 0.0799 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.0257: real time 30.0453 + + eigenvalue-minimisations : 1872 + total energy-change (2. order) : 0.1153303E+00 (-0.7133334E+00) + number of electron 762.0000025 magnetization 0.0000000 + augmentation part -16.2559951 magnetization -0.0017936 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55072.27204941 + -Hartree energ DENC = -10758.82137620 + -exchange EXHF = 2069.61550669 + -V(xc)+E(xc) XCENC = 1528.30767666 + PAW double counting = 61011.09865755 -60403.21485559 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4689.95009656 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.12357888 eV + + energy without entropy = -1021.12357888 energy(sigma->0) = -1021.12357888 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 42( 2) --------------------------------------- + + + POTLOK: cpu time 0.2808: real time 0.2950 + SETDIJ: cpu time 3.7035: real time 3.7053 + EDDAV: cpu time 27.3797: real time 27.3996 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0797: real time 0.0797 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.4460: real time 31.4818 + + eigenvalue-minimisations : 3032 + total energy-change (2. order) :-0.1158532E+00 (-0.5444369E-01) + number of electron 762.0000028 magnetization 0.0000001 + augmentation part -16.2543574 magnetization -0.0012755 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55072.27204941 + -Hartree energ DENC = -10758.65785640 + -exchange EXHF = 2069.61335680 + -V(xc)+E(xc) XCENC = 1528.29934142 + PAW double counting = 61012.34816885 -60404.45662039 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.22673095 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.23943209 eV + + energy without entropy = -1021.23943209 energy(sigma->0) = -1021.23943209 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 42( 3) --------------------------------------- + + + POTLOK: cpu time 0.2801: real time 0.2957 + SETDIJ: cpu time 3.7002: real time 3.7021 + EDDAV: cpu time 27.9988: real time 28.0186 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.0583: real time 32.0956 + + eigenvalue-minimisations : 3312 + total energy-change (2. order) :-0.9240557E-02 (-0.5089929E-02) + number of electron 762.0000030 magnetization 0.0000000 + augmentation part -16.2517119 magnetization -0.0003536 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55072.27204941 + -Hartree energ DENC = -10758.78453342 + -exchange EXHF = 2069.65551836 + -V(xc)+E(xc) XCENC = 1528.30690460 + PAW double counting = 61012.23486881 -60404.34181334 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.16052624 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.24867265 eV + + energy without entropy = -1021.24867265 energy(sigma->0) = -1021.24867265 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 42( 4) --------------------------------------- + + + POTLOK: cpu time 0.2784: real time 0.2957 + SETDIJ: cpu time 3.7040: real time 3.7055 + EDDAV: cpu time 28.1890: real time 28.2134 + DOS: cpu time 0.0013: real time 0.0012 + CHARGE: cpu time 0.0781: real time 0.0786 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.2515: real time 32.2952 + + eigenvalue-minimisations : 3632 + total energy-change (2. order) : 0.2970515E-03 (-0.1079873E-02) + number of electron 762.0000031 magnetization 0.0000001 + augmentation part -16.2525337 magnetization 0.0001468 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55072.27204941 + -Hartree energ DENC = -10758.81510674 + -exchange EXHF = 2069.63097172 + -V(xc)+E(xc) XCENC = 1528.30671258 + PAW double counting = 61011.80540298 -60403.91713990 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.10012483 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.24837560 eV + + energy without entropy = -1021.24837560 energy(sigma->0) = -1021.24837560 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 42( 5) --------------------------------------- + + + POTLOK: cpu time 0.2790: real time 0.2950 + SETDIJ: cpu time 3.7088: real time 3.7111 + EDDAV: cpu time 27.8750: real time 27.8950 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0768: real time 0.0775 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.9417: real time 31.9807 + + eigenvalue-minimisations : 3440 + total energy-change (2. order) :-0.1715642E-03 (-0.4362142E-03) + number of electron 762.0000031 magnetization 0.0000001 + augmentation part -16.2539348 magnetization 0.0001576 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55072.27204941 + -Hartree energ DENC = -10758.81083168 + -exchange EXHF = 2069.62695765 + -V(xc)+E(xc) XCENC = 1528.30619757 + PAW double counting = 61011.52325916 -60403.63580826 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.09923018 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.24854716 eV + + energy without entropy = -1021.24854716 energy(sigma->0) = -1021.24854716 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 42( 6) --------------------------------------- + + + POTLOK: cpu time 0.2951: real time 0.2953 + SETDIJ: cpu time 3.6971: real time 3.6990 + EDDAV: cpu time 28.1401: real time 28.1594 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0770: real time 0.0770 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.2115: real time 32.2328 + + eigenvalue-minimisations : 3632 + total energy-change (2. order) :-0.5769371E-04 (-0.1588275E-03) + number of electron 762.0000031 magnetization 0.0000001 + augmentation part -16.2538341 magnetization 0.0001086 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55072.27204941 + -Hartree energ DENC = -10758.81463441 + -exchange EXHF = 2069.63254721 + -V(xc)+E(xc) XCENC = 1528.30746073 + PAW double counting = 61011.26933621 -60403.37860073 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.10562246 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.24860485 eV + + energy without entropy = -1021.24860485 energy(sigma->0) = -1021.24860485 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 42( 7) --------------------------------------- + + + POTLOK: cpu time 0.2808: real time 0.2952 + SETDIJ: cpu time 3.7093: real time 3.7113 + EDDAV: cpu time 28.1763: real time 28.1974 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0767: real time 0.0768 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.2453: real time 32.2828 + + eigenvalue-minimisations : 3608 + total energy-change (2. order) :-0.4577450E-04 (-0.6187213E-04) + number of electron 762.0000032 magnetization 0.0000001 + augmentation part -16.2540665 magnetization 0.0000272 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55072.27204941 + -Hartree energ DENC = -10758.79273564 + -exchange EXHF = 2069.62590887 + -V(xc)+E(xc) XCENC = 1528.30667635 + PAW double counting = 61011.14571127 -60403.25377749 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.12134257 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.24865063 eV + + energy without entropy = -1021.24865063 energy(sigma->0) = -1021.24865063 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 42( 8) --------------------------------------- + + + POTLOK: cpu time 0.2827: real time 0.2958 + SETDIJ: cpu time 3.7021: real time 3.7040 + EDDAV: cpu time 28.1689: real time 28.1905 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.2328: real time 32.2695 + + eigenvalue-minimisations : 3616 + total energy-change (2. order) :-0.1622605E-04 (-0.2417277E-04) + number of electron 762.0000032 magnetization 0.0000001 + augmentation part -16.2539431 magnetization 0.0000546 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55072.27204941 + -Hartree energ DENC = -10758.79159372 + -exchange EXHF = 2069.62984406 + -V(xc)+E(xc) XCENC = 1528.30704800 + PAW double counting = 61011.05311792 -60403.16003180 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.12795990 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.24866685 eV + + energy without entropy = -1021.24866685 energy(sigma->0) = -1021.24866685 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 42( 9) --------------------------------------- + + + POTLOK: cpu time 0.2792: real time 0.2959 + SETDIJ: cpu time 3.7077: real time 3.7093 + EDDAV: cpu time 28.1679: real time 28.1889 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0779: real time 0.0779 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.2348: real time 32.2742 + + eigenvalue-minimisations : 3624 + total energy-change (2. order) :-0.9077787E-05 (-0.1085400E-04) + number of electron 762.0000032 magnetization 0.0000001 + augmentation part -16.2540728 magnetization 0.0001208 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55072.27204941 + -Hartree energ DENC = -10758.78513168 + -exchange EXHF = 2069.62808423 + -V(xc)+E(xc) XCENC = 1528.30675598 + PAW double counting = 61011.00308513 -60403.10972132 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.13265686 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.24867593 eV + + energy without entropy = -1021.24867593 energy(sigma->0) = -1021.24867593 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 42( 10) --------------------------------------- + + + POTLOK: cpu time 0.2811: real time 0.2957 + SETDIJ: cpu time 3.7008: real time 3.7028 + EDDAV: cpu time 27.3382: real time 27.3575 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0770: real time 0.0770 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.3993: real time 31.4351 + + eigenvalue-minimisations : 2944 + total energy-change (2. order) :-0.4055814E-05 (-0.4768145E-05) + number of electron 762.0000032 magnetization 0.0000001 + augmentation part -16.2540339 magnetization 0.0001734 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55072.27204941 + -Hartree energ DENC = -10758.78667307 + -exchange EXHF = 2069.63010177 + -V(xc)+E(xc) XCENC = 1528.30698916 + PAW double counting = 61010.97620810 -60403.08240826 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.13380627 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.24867999 eV + + energy without entropy = -1021.24867999 energy(sigma->0) = -1021.24867999 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 42( 11) --------------------------------------- + + + POTLOK: cpu time 0.2966: real time 0.2967 + SETDIJ: cpu time 3.7130: real time 3.7149 + EDDAV: cpu time 26.7869: real time 26.8059 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0779: real time 0.0779 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.8765: real time 30.8974 + + eigenvalue-minimisations : 2552 + total energy-change (2. order) :-0.2701275E-05 (-0.2474363E-05) + number of electron 762.0000032 magnetization 0.0000001 + augmentation part -16.2540671 magnetization 0.0001977 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55072.27204941 + -Hartree energ DENC = -10758.78489772 + -exchange EXHF = 2069.62901107 + -V(xc)+E(xc) XCENC = 1528.30686632 + PAW double counting = 61010.95161447 -60403.05758290 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.13460252 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.24868269 eV + + energy without entropy = -1021.24868269 energy(sigma->0) = -1021.24868269 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 42( 12) --------------------------------------- + + + POTLOK: cpu time 0.2853: real time 0.3021 + SETDIJ: cpu time 3.7032: real time 3.7051 + EDDAV: cpu time 26.4858: real time 26.5006 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0778: real time 0.0783 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.5541: real time 30.5881 + + eigenvalue-minimisations : 2312 + total energy-change (2. order) :-0.1823740E-05 (-0.1419563E-05) + number of electron 762.0000032 magnetization 0.0000001 + augmentation part -16.2541233 magnetization 0.0002195 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55072.27204941 + -Hartree energ DENC = -10758.78267413 + -exchange EXHF = 2069.62887316 + -V(xc)+E(xc) XCENC = 1528.30676825 + PAW double counting = 61010.94628112 -60403.05205755 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.13678395 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.24868451 eV + + energy without entropy = -1021.24868451 energy(sigma->0) = -1021.24868451 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 42( 13) --------------------------------------- + + + POTLOK: cpu time 0.2955: real time 0.2956 + SETDIJ: cpu time 3.6941: real time 3.6953 + EDDAV: cpu time 25.3597: real time 25.3750 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0770: real time 0.0770 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.4283: real time 29.4450 + + eigenvalue-minimisations : 1504 + total energy-change (2. order) :-0.1361492E-05 (-0.8329891E-06) + number of electron 762.0000032 magnetization 0.0000001 + augmentation part -16.2541326 magnetization 0.0002357 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55072.27204941 + -Hartree energ DENC = -10758.78187413 + -exchange EXHF = 2069.62911482 + -V(xc)+E(xc) XCENC = 1528.30675819 + PAW double counting = 61010.93775082 -60403.04325061 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.13809355 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.24868587 eV + + energy without entropy = -1021.24868587 energy(sigma->0) = -1021.24868587 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 42( 14) --------------------------------------- + + + POTLOK: cpu time 0.2813: real time 0.2968 + SETDIJ: cpu time 3.6967: real time 3.6983 + EDDAV: cpu time 25.2309: real time 25.2471 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0769: real time 0.0769 + MIXING: cpu time 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+-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9815: real time 3.9834 + + +-------------------------------------------------------------------------------------------------------- + + + Conjugate gradient step on ions: + trial-energy change: -0.009782 1 .order -0.009659 -0.016193 -0.003125 + (g-gl).g = 0.151E-01 g.g = 0.157E-01 gl.gl = 0.244E-01 + g(Force) = 0.157E-01 g(Stress)= 0.000E+00 ortho = 0.917E-03 + gamma = 0.61928 + trial = 0.99386 + opt step = 1.21605 (harmonic = 1.23147) maximal distance =0.00961069 + next E = -1021.249043 (d E = -0.01013) + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0271: real time 0.0541 + FEWALD: cpu time 0.0044: real time 0.0044 + + real space projection operators: + total allocation : 64508.12 KBytes + max/ min on nodes : 4801.00 3675.62 + + ORTHCH: cpu time 0.2298: real time 0.2299 + LOOP+: cpu time 649.8196: real time 650.4929 + + +--------------------------------------- Ionic step 43 ------------------------------------------- + + + + +--------------------------------------- Iteration 43( 1) --------------------------------------- + + + POTLOK: cpu time 0.2681: real time 0.2681 + SETDIJ: cpu time 3.7065: real time 3.7082 + EDDAV: cpu time 25.8089: real time 25.8259 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.8633: real time 29.8820 + + eigenvalue-minimisations : 1880 + total energy-change (2. order) : 0.5835162E-02 (-0.3568031E-01) + number of electron 762.0000033 magnetization 0.0000000 + augmentation part -16.2545449 magnetization -0.0000102 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55072.58539699 + -Hartree energ DENC = -10758.45600945 + -exchange EXHF = 2069.62826908 + -V(xc)+E(xc) XCENC = 1528.30686170 + PAW double counting = 61010.92131533 -60403.02625090 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.14460318 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.24285641 eV + + energy without entropy = -1021.24285641 energy(sigma->0) = -1021.24285641 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 43( 2) --------------------------------------- + + + POTLOK: cpu time 0.2777: real time 0.2959 + SETDIJ: cpu time 3.6959: real time 3.6976 + EDDAV: cpu time 27.3939: real time 27.4127 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0773: real time 0.0778 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.4470: real time 31.4862 + + eigenvalue-minimisations : 3032 + total energy-change (2. order) :-0.5785486E-02 (-0.2698859E-02) + number of electron 762.0000033 magnetization 0.0000000 + augmentation part -16.2544035 magnetization 0.0001563 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55072.58539699 + -Hartree energ DENC = -10758.45310451 + -exchange EXHF = 2069.62991842 + -V(xc)+E(xc) XCENC = 1528.30667773 + PAW double counting = 61011.02677765 -60403.13099365 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.15547855 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.24864190 eV + + energy without entropy = -1021.24864190 energy(sigma->0) = -1021.24864190 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 43( 3) --------------------------------------- + + + POTLOK: cpu time 0.2819: real time 0.2955 + SETDIJ: cpu time 3.6961: real time 3.6977 + EDDAV: cpu time 27.7422: real time 27.7628 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0769: real time 0.0769 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.7990: real time 31.8348 + + eigenvalue-minimisations : 3312 + total energy-change (2. order) :-0.4617722E-03 (-0.2573674E-03) + number of electron 762.0000034 magnetization 0.0000000 + augmentation part -16.2541468 magnetization 0.0003921 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55072.58539699 + -Hartree energ DENC = -10758.45824657 + -exchange EXHF = 2069.63069867 + -V(xc)+E(xc) XCENC = 1528.30687124 + PAW double counting = 61011.05596234 -60403.16022650 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.15172386 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.24910367 eV + + energy without entropy = -1021.24910367 energy(sigma->0) = -1021.24910367 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 43( 4) --------------------------------------- + + + POTLOK: cpu time 0.2814: real time 0.2964 + SETDIJ: cpu time 3.7030: real time 3.7044 + EDDAV: cpu time 28.1441: real time 28.1630 + DOS: cpu time 0.0012: real time 0.0018 + CHARGE: cpu time 0.0771: real time 0.0771 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.2077: real time 32.2435 + + eigenvalue-minimisations : 3640 + total energy-change (2. order) : 0.1087013E-04 (-0.5605914E-04) + number of electron 762.0000034 magnetization 0.0000000 + augmentation part -16.2543464 magnetization 0.0005348 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55072.58539699 + -Hartree energ DENC = -10758.45573140 + -exchange EXHF = 2069.62775406 + -V(xc)+E(xc) XCENC = 1528.30648123 + PAW double counting = 61011.04880823 -60403.15355697 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.15040896 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.24909280 eV + + energy without entropy = -1021.24909280 energy(sigma->0) = -1021.24909280 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 43( 5) --------------------------------------- + + + POTLOK: cpu time 0.2850: real time 0.2962 + SETDIJ: cpu time 3.6980: real time 3.6998 + EDDAV: cpu time 27.9857: real time 28.0045 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0792: real time 0.0792 + MIXING: cpu time 0.0013: real time 0.0013 + -------------------------------------------- + LOOP: cpu time 32.0505: real time 32.0822 + + eigenvalue-minimisations : 3472 + total energy-change (2. order) :-0.1024936E-04 (-0.2253901E-04) + number of electron 762.0000034 magnetization 0.0000000 + augmentation part -16.2545615 magnetization 0.0005454 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55072.58539699 + -Hartree energ DENC = -10758.45436365 + -exchange EXHF = 2069.62804825 + -V(xc)+E(xc) XCENC = 1528.30644854 + PAW double counting = 61011.03485199 -60403.13917503 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.15247415 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.24910305 eV + + energy without entropy = -1021.24910305 energy(sigma->0) = -1021.24910305 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 43( 6) --------------------------------------- + + + POTLOK: cpu time 0.2971: real time 0.2971 + SETDIJ: cpu time 3.7005: real time 3.7025 + EDDAV: cpu time 28.1572: real time 28.1772 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0770: real time 0.0770 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.2340: real time 32.2559 + + eigenvalue-minimisations : 3624 + total energy-change (2. order) :-0.3977284E-05 (-0.8530265E-05) + number of electron 762.0000034 magnetization 0.0000000 + augmentation part -16.2545705 magnetization 0.0005432 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55072.58539699 + -Hartree energ DENC = -10758.45205664 + -exchange EXHF = 2069.62817374 + -V(xc)+E(xc) XCENC = 1528.30652247 + PAW double counting = 61011.01895469 -60403.12247086 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.15579144 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.24910703 eV + + energy without entropy = -1021.24910703 energy(sigma->0) = -1021.24910703 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 43( 7) --------------------------------------- + + + POTLOK: cpu time 0.2790: real time 0.2962 + SETDIJ: cpu time 3.6987: real time 3.7006 + EDDAV: cpu time 27.6637: real time 27.6822 + DOS: cpu time 0.0016: real time 0.0016 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.7207: real time 31.7582 + + eigenvalue-minimisations : 3256 + total energy-change (2. order) :-0.3192492E-05 (-0.3490419E-05) + number of electron 762.0000034 magnetization 0.0000000 + augmentation part -16.2545960 magnetization 0.0005350 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55072.58539699 + -Hartree energ DENC = -10758.44802068 + -exchange EXHF = 2069.62752161 + -V(xc)+E(xc) XCENC = 1528.30641004 + PAW double counting = 61011.01377933 -60403.11686545 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.15949608 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.24911022 eV + + energy without entropy = -1021.24911022 energy(sigma->0) = -1021.24911022 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 43( 8) --------------------------------------- + + + POTLOK: cpu time 0.2806: real time 0.2960 + SETDIJ: cpu time 3.7012: real time 3.7030 + EDDAV: cpu time 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-0.523147 0.083997 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -1021.24911374 eV + + energy without entropy= -1021.24911374 energy(sigma->0) = -1021.24911374 + + d Force = 0.3954022E-03[ 0.923E-04, 0.699E-03] d Energy = 0.4211847E-03-0.258E-04 + d Force = 0.3133483E+00[ 0.308E+00, 0.319E+00] d Ewald = 0.3133476E+00 0.735E-06 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9731: real time 3.9751 + + +-------------------------------------------------------------------------------------------------------- + + + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0271: real time 0.0491 + FEWALD: cpu time 0.0041: real time 0.0041 + + real space projection operators: + total allocation : 64512.69 KBytes + max/ min on nodes : 4797.12 3676.25 + + ORTHCH: cpu time 0.2119: real time 0.2119 + LOOP+: cpu time 377.8373: real time 378.2403 + + +--------------------------------------- Ionic step 44 ------------------------------------------- + + + + +--------------------------------------- Iteration 44( 1) --------------------------------------- + + + POTLOK: cpu time 0.2681: real time 0.2685 + SETDIJ: cpu time 3.7106: real time 3.7119 + EDDAV: cpu time 25.8613: real time 25.8785 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0782: real time 0.0782 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.9205: real time 29.9394 + + eigenvalue-minimisations : 1872 + total energy-change (2. order) : 0.6677083E-01 (-0.4352667E+00) + number of electron 762.0000038 magnetization 0.0000000 + augmentation part -16.2566521 magnetization -0.0002424 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55073.71434221 + -Hartree energ DENC = -10757.30059894 + -exchange EXHF = 2069.61429023 + -V(xc)+E(xc) XCENC = 1528.30532327 + PAW double counting = 61010.99999973 -60403.10254379 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.09742833 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.18234204 eV + + energy without entropy = -1021.18234204 energy(sigma->0) = -1021.18234204 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 44( 2) --------------------------------------- + + + POTLOK: cpu time 0.2800: real time 0.2968 + SETDIJ: cpu time 3.7014: real time 3.7026 + EDDAV: cpu time 27.2985: real time 27.3166 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.3592: real time 31.3953 + + eigenvalue-minimisations : 3000 + total energy-change (2. order) :-0.6788885E-01 (-0.2948192E-01) + number of electron 762.0000041 magnetization 0.0000000 + augmentation part -16.2549679 magnetization -0.0003364 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55073.71434221 + -Hartree energ DENC = -10757.18840913 + -exchange EXHF = 2069.61325789 + -V(xc)+E(xc) XCENC = 1528.29994434 + PAW double counting = 61011.70230958 -60403.80008615 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.27586320 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.25023088 eV + + energy without entropy = -1021.25023088 energy(sigma->0) = -1021.25023088 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 44( 3) --------------------------------------- + + + POTLOK: cpu time 0.2794: real time 0.2954 + SETDIJ: cpu time 3.7055: real time 3.7075 + EDDAV: cpu time 27.6969: real time 27.7162 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0783: real time 0.0783 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.7620: real time 31.7993 + + eigenvalue-minimisations : 3320 + total energy-change (2. order) :-0.4453571E-02 (-0.2623589E-02) + number of electron 762.0000042 magnetization 0.0000000 + augmentation part -16.2541577 magnetization -0.0002114 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55073.71434221 + -Hartree energ DENC = -10757.23405254 + -exchange EXHF = 2069.63424764 + -V(xc)+E(xc) XCENC = 1528.30392702 + PAW double counting = 61011.58402286 -60403.68267829 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.25876693 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.25468445 eV + + energy without entropy = -1021.25468445 energy(sigma->0) = -1021.25468445 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 44( 4) --------------------------------------- + + + POTLOK: cpu time 0.2892: real time 0.2949 + SETDIJ: cpu time 3.7075: real time 3.7089 + EDDAV: cpu time 28.0773: real time 28.0962 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 32.1539: real time 32.1800 + + eigenvalue-minimisations : 3568 + total energy-change (2. order) : 0.1577168E-03 (-0.5369719E-03) + number of electron 762.0000043 magnetization 0.0000000 + augmentation part -16.2544978 magnetization -0.0000877 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55073.71434221 + -Hartree energ DENC = -10757.24084795 + -exchange EXHF = 2069.62718602 + -V(xc)+E(xc) XCENC = 1528.30495972 + PAW double counting = 61011.39384422 -60403.49498568 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.24329885 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.25452674 eV + + energy without entropy = -1021.25452674 energy(sigma->0) = -1021.25452674 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 44( 5) --------------------------------------- + + + POTLOK: cpu time 0.2788: real time 0.2949 + SETDIJ: cpu time 3.7044: real time 3.7062 + EDDAV: cpu time 28.1189: real time 28.1389 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.1814: real time 32.2193 + + eigenvalue-minimisations : 3552 + total energy-change (2. order) :-0.4084968E-04 (-0.1994833E-03) + number of electron 762.0000044 magnetization 0.0000000 + augmentation part -16.2550697 magnetization -0.0001190 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55073.71434221 + -Hartree energ DENC = -10757.23453745 + -exchange EXHF = 2069.62429872 + -V(xc)+E(xc) XCENC = 1528.30474721 + PAW double counting = 61011.26436660 -60403.36615165 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.24590681 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.25456759 eV + + energy without entropy = -1021.25456759 energy(sigma->0) = -1021.25456759 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 44( 6) --------------------------------------- + + + POTLOK: cpu time 0.2958: real time 0.2960 + SETDIJ: cpu time 3.7068: real time 3.7088 + EDDAV: cpu time 28.1877: real time 28.2075 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0941: real time 0.0941 + MIXING: cpu time 0.0012: real time 0.0012 + -------------------------------------------- + LOOP: cpu time 32.2868: real time 32.3087 + + eigenvalue-minimisations : 3640 + total energy-change (2. order) :-0.2328705E-04 (-0.7270247E-04) + number of electron 762.0000044 magnetization 0.0000000 + augmentation part -16.2549337 magnetization -0.0001650 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55073.71434221 + -Hartree energ DENC = -10757.23689255 + -exchange EXHF = 2069.62729576 + -V(xc)+E(xc) XCENC = 1528.30539597 + PAW double counting = 61011.18198134 -60403.28259926 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.24838793 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.25459087 eV + + energy without entropy = -1021.25459087 energy(sigma->0) = -1021.25459087 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 44( 7) --------------------------------------- + + + POTLOK: cpu time 0.2804: real time 0.2976 + SETDIJ: cpu time 3.7053: real time 3.7067 + EDDAV: cpu time 28.2709: real time 28.2882 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0773: real time 0.0781 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.3361: real time 32.3727 + + eigenvalue-minimisations : 3640 + total energy-change (2. order) :-0.1785175E-04 (-0.2841452E-04) + number of electron 762.0000044 magnetization 0.0000000 + augmentation part -16.2549859 magnetization -0.0002148 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55073.71434221 + -Hartree energ DENC = -10757.22826381 + -exchange EXHF = 2069.62418266 + -V(xc)+E(xc) XCENC = 1528.30506628 + PAW double counting = 61011.15566903 -60403.25612201 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.25375666 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.25460872 eV + + energy without entropy = -1021.25460872 energy(sigma->0) = -1021.25460872 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 44( 8) --------------------------------------- + + + POTLOK: cpu time 0.2820: real time 0.2950 + SETDIJ: cpu time 3.7074: real time 3.7092 + EDDAV: cpu time 28.1894: real time 28.2073 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.2591: real time 32.2917 + + eigenvalue-minimisations : 3640 + total energy-change (2. order) :-0.7457170E-05 (-0.1128650E-04) + number of electron 762.0000044 magnetization 0.0000000 + augmentation part -16.2548844 magnetization -0.0002293 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55073.71434221 + -Hartree energ DENC = -10757.23038317 + -exchange EXHF = 2069.62684230 + -V(xc)+E(xc) XCENC = 1528.30543735 + PAW double counting = 61011.14970768 -60403.24995659 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.25487954 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.25461618 eV + + energy without entropy = -1021.25461618 energy(sigma->0) = -1021.25461618 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 44( 9) --------------------------------------- + + + POTLOK: cpu time 0.2806: real time 0.2952 + SETDIJ: cpu time 3.6992: real time 3.7011 + EDDAV: cpu time 27.6787: real time 27.6974 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0779: real time 0.0779 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.7386: real time 31.7739 + + eigenvalue-minimisations : 3216 + total energy-change (2. order) :-0.4090022E-05 (-0.4951157E-05) + number of electron 762.0000044 magnetization 0.0000000 + augmentation part -16.2549213 magnetization -0.0002216 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55073.71434221 + -Hartree energ DENC = -10757.22707731 + -exchange EXHF = 2069.62519084 + -V(xc)+E(xc) XCENC = 1528.30524145 + PAW double counting = 61011.13626970 -60403.23670887 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.25615188 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.25462027 eV + + energy without entropy = -1021.25462027 energy(sigma->0) = -1021.25462027 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 44( 10) --------------------------------------- + + + POTLOK: cpu time 0.2797: real time 0.2961 + SETDIJ: cpu time 3.6938: real time 3.6957 + EDDAV: cpu time 26.5759: real time 26.5946 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0782: real time 0.0782 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.6298: real time 30.6668 + + eigenvalue-minimisations : 2408 + total energy-change (2. order) :-0.1942973E-05 (-0.2196743E-05) + number of electron 762.0000045 magnetization 0.0000000 + augmentation part -16.2548996 magnetization -0.0002149 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55073.71434221 + -Hartree energ DENC = -10757.22852130 + -exchange EXHF = 2069.62642992 + -V(xc)+E(xc) XCENC = 1528.30538361 + PAW double counting = 61011.14002565 -60403.24049542 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.25606047 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.25462221 eV + + energy without entropy = -1021.25462221 energy(sigma->0) = -1021.25462221 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 44( 11) --------------------------------------- + + + POTLOK: cpu time 0.2936: real time 0.2942 + SETDIJ: cpu time 3.7020: real time 3.7035 + EDDAV: cpu time 26.5671: real time 26.5845 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0783: real time 0.0783 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 30.6430: real time 30.6624 + + eigenvalue-minimisations 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-0.005511 1 .order -0.005493 -0.008737 -0.002249 + (g-gl).g = 0.841E-02 g.g = 0.819E-02 gl.gl = 0.157E-01 + g(Force) = 0.819E-02 g(Stress)= 0.000E+00 ortho = 0.415E-03 + gamma = 0.53469 + trial = 1.03830 + opt step = 1.39037 (harmonic = 1.39822) maximal distance =0.00829085 + next E = -1021.255007 (d E = -0.00589) + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0269: real time 0.0757 + FEWALD: cpu time 0.0044: real time 0.0044 + + real space projection operators: + total allocation : 64513.06 KBytes + max/ min on nodes : 4796.38 3676.56 + + ORTHCH: cpu time 0.2122: real time 0.2122 + LOOP+: cpu time 442.2756: real time 442.7352 + + +--------------------------------------- Ionic step 45 ------------------------------------------- + + + + +--------------------------------------- Iteration 45( 1) --------------------------------------- + + + POTLOK: cpu time 0.2692: real time 0.2692 + SETDIJ: cpu time 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--------------------------------------------------- + free energy TOTEN = -1021.24670602 eV + + energy without entropy = -1021.24670602 energy(sigma->0) = -1021.24670602 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 45( 2) --------------------------------------- + + + POTLOK: cpu time 0.2821: real time 0.2956 + SETDIJ: cpu time 3.7056: real time 3.7076 + EDDAV: cpu time 27.4844: real time 27.5035 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0767: real time 0.0772 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.5512: real time 31.5861 + + eigenvalue-minimisations : 3016 + total energy-change (2. order) :-0.7810727E-02 (-0.3392808E-02) + number of electron 762.0000046 magnetization 0.0000000 + augmentation part -16.2548210 magnetization -0.0005581 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55074.07278326 + -Hartree energ DENC = -10756.85458227 + -exchange EXHF = 2069.62562200 + -V(xc)+E(xc) XCENC = 1528.30505624 + PAW double counting = 61011.24860906 -60403.34830822 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.27108829 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.25451675 eV + + energy without entropy = -1021.25451675 energy(sigma->0) = -1021.25451675 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 45( 3) --------------------------------------- + + + POTLOK: cpu time 0.2799: real 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0.0041 + + real space projection operators: + total allocation : 64502.62 KBytes + max/ min on nodes : 4798.12 3676.88 + + ORTHCH: cpu time 0.2135: real time 0.2135 + LOOP+: cpu time 348.5068: real time 349.0360 + + +--------------------------------------- Ionic step 46 ------------------------------------------- + + + + +--------------------------------------- Iteration 46( 1) --------------------------------------- + + + POTLOK: cpu time 0.2676: real time 0.2676 + SETDIJ: cpu time 3.7111: real time 3.7129 + EDDAV: cpu time 25.8313: real time 25.8475 + DOS: cpu time 0.0013: real time 0.0012 + CHARGE: cpu time 0.0785: real time 0.0785 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.8906: real time 29.9088 + + eigenvalue-minimisations : 1888 + total energy-change (2. order) : 0.7287661E-01 (-0.4626025E+00) + number of electron 762.0000050 magnetization 0.0000000 + augmentation part -16.2551162 magnetization -0.0010062 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55075.48264493 + -Hartree energ DENC = -10755.45586637 + -exchange EXHF = 2069.61268256 + -V(xc)+E(xc) XCENC = 1528.30280925 + PAW double counting = 61011.28341172 -60403.38355532 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.17194697 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.18215205 eV + + energy without entropy = -1021.18215205 energy(sigma->0) = -1021.18215205 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 46( 2) --------------------------------------- + + + POTLOK: cpu time 0.2816: real time 0.2967 + SETDIJ: cpu time 3.7067: real time 3.7085 + EDDAV: cpu time 27.2628: real time 27.2808 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.3310: real time 31.3659 + + eigenvalue-minimisations : 2984 + total energy-change (2. order) :-0.7168183E-01 (-0.3092106E-01) + number of electron 762.0000052 magnetization 0.0000000 + augmentation part -16.2549194 magnetization -0.0005859 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55075.48264493 + -Hartree energ DENC = -10755.39936009 + -exchange EXHF = 2069.60166639 + -V(xc)+E(xc) XCENC = 1528.29592346 + PAW double counting = 61011.95690096 -60404.05629007 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.28298762 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.25383389 eV + + energy without entropy = -1021.25383389 energy(sigma->0) = -1021.25383389 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 46( 3) --------------------------------------- + + + POTLOK: cpu time 0.2785: real time 0.2943 + SETDIJ: cpu time 3.7061: real time 3.7073 + EDDAV: cpu time 27.7522: real time 27.7708 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0768: real time 0.0768 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.8158: real time 31.8513 + + eigenvalue-minimisations : 3328 + total energy-change (2. order) :-0.4730342E-02 (-0.2818004E-02) + number of electron 762.0000053 magnetization 0.0000000 + augmentation part -16.2538182 magnetization -0.0000569 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55075.48264493 + -Hartree energ DENC = -10755.52012359 + -exchange EXHF = 2069.64192519 + -V(xc)+E(xc) XCENC = 1528.30272639 + PAW double counting = 61011.88780007 -60403.98545263 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.21575274 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.25856423 eV + + energy without entropy = -1021.25856423 energy(sigma->0) = -1021.25856423 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 46( 4) --------------------------------------- + + + POTLOK: cpu time 0.2899: real time 0.3041 + SETDIJ: cpu time 3.7077: real time 3.7091 + EDDAV: cpu time 28.1962: real time 28.2168 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0778: real time 0.0784 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.2738: real time 32.3107 + + eigenvalue-minimisations : 3632 + total energy-change (2. order) : 0.1457575E-03 (-0.5474285E-03) + number of electron 762.0000054 magnetization 0.0000000 + augmentation part -16.2525760 magnetization 0.0002859 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55075.48264493 + -Hartree energ DENC = -10755.57829049 + -exchange EXHF = 2069.64332212 + -V(xc)+E(xc) XCENC = 1528.30653865 + PAW double counting = 61011.71356399 -60403.81465316 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.15921264 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.25841847 eV + + energy without entropy = -1021.25841847 energy(sigma->0) = -1021.25841847 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 46( 5) --------------------------------------- + + + POTLOK: cpu time 0.2798: real time 0.2951 + SETDIJ: cpu time 3.7066: real time 3.7086 + EDDAV: cpu time 28.0294: real time 28.0504 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0767: real time 0.0767 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.0946: real time 32.1327 + + eigenvalue-minimisations : 3504 + total energy-change (2. order) :-0.2603915E-04 (-0.2109633E-03) + number of electron 762.0000054 magnetization 0.0000000 + augmentation part -16.2528348 magnetization 0.0003161 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55075.48264493 + -Hartree energ DENC = -10755.58315493 + -exchange EXHF = 2069.63591005 + -V(xc)+E(xc) XCENC = 1528.30589195 + PAW double counting = 61011.64636115 -60403.75445907 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.13930673 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.25844451 eV + + energy without entropy = -1021.25844451 energy(sigma->0) = -1021.25844451 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 46( 6) --------------------------------------- + + + POTLOK: cpu time 0.2939: real time 0.2940 + SETDIJ: cpu time 3.7043: real time 3.7062 + EDDAV: cpu time 28.2547: real time 28.2754 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0784: real time 0.0784 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.3333: real time 32.3561 + + eigenvalue-minimisations : 3624 + total energy-change (2. order) :-0.2838724E-04 (-0.7659187E-04) + number of electron 762.0000054 magnetization 0.0000000 + augmentation part -16.2525243 magnetization 0.0003023 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55075.48264493 + -Hartree energ DENC = -10755.61255508 + -exchange EXHF = 2069.64465327 + -V(xc)+E(xc) XCENC = 1528.30710837 + PAW double counting = 61011.59360618 -60403.70473795 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.11686077 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.25847290 eV + + energy without entropy = -1021.25847290 energy(sigma->0) = -1021.25847290 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 46( 7) --------------------------------------- + + + POTLOK: cpu time 0.2807: real time 0.2961 + SETDIJ: cpu time 3.7050: real time 3.7068 + EDDAV: cpu time 28.4781: real time 28.4981 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.5434: real time 32.5806 + + eigenvalue-minimisations : 3664 + total energy-change (2. order) :-0.1985996E-04 (-0.3062417E-04) + number of electron 762.0000055 magnetization 0.0000000 + augmentation part -16.2528136 magnetization 0.0002923 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55075.48264493 + -Hartree energ DENC = -10755.61819839 + -exchange EXHF = 2069.63901265 + -V(xc)+E(xc) XCENC = 1528.30672257 + PAW double counting = 61011.57210647 -60403.68522144 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.10322769 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.25849276 eV + + energy without entropy = -1021.25849276 energy(sigma->0) = -1021.25849276 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 46( 8) --------------------------------------- + + + POTLOK: cpu time 0.2822: real time 0.2950 + SETDIJ: cpu time 3.7042: real time 3.7060 + EDDAV: cpu time 28.2976: real time 28.3180 + DOS: cpu time 0.0013: real time 0.0012 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.3637: real time 32.3987 + + eigenvalue-minimisations : 3560 + total energy-change (2. order) :-0.8463719E-05 (-0.1244297E-04) + number of electron 762.0000055 magnetization 0.0000000 + augmentation part -16.2527451 magnetization 0.0003010 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55075.48264493 + -Hartree energ DENC = -10755.62790201 + -exchange EXHF = 2069.64149461 + -V(xc)+E(xc) XCENC = 1528.30725198 + PAW double counting = 61011.58430804 -60403.69763909 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.09632782 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.25850122 eV + + energy without entropy = -1021.25850122 energy(sigma->0) = -1021.25850122 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 46( 9) --------------------------------------- + + + POTLOK: cpu time 0.2824: real time 0.2958 + SETDIJ: cpu time 3.7047: real time 3.7066 + EDDAV: cpu time 27.5686: real time 27.5882 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0961: real time 0.0961 + MIXING: cpu time 0.0013: real time 0.0013 + -------------------------------------------- + LOOP: cpu time 31.6544: real time 31.6893 + + eigenvalue-minimisations : 3112 + total energy-change (2. order) :-0.4775224E-05 (-0.5542978E-05) + number of electron 762.0000055 magnetization 0.0000000 + augmentation part -16.2527913 magnetization 0.0003361 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55075.48264493 + -Hartree energ DENC = -10755.62402625 + -exchange EXHF = 2069.63826697 + -V(xc)+E(xc) XCENC = 1528.30693886 + PAW double counting = 61011.57503064 -60403.68864613 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.09638317 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.25850600 eV + + energy without entropy = -1021.25850600 energy(sigma->0) = -1021.25850600 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 46( 10) --------------------------------------- + + + POTLOK: cpu time 0.3204: real time 0.3359 + SETDIJ: cpu time 3.7022: real time 3.7039 + EDDAV: cpu time 26.7847: real time 26.8028 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0009: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.8870: real time 30.9224 + + eigenvalue-minimisations : 2448 + total energy-change (2. order) :-0.2439968E-05 (-0.2596325E-05) + number of electron 762.0000055 magnetization 0.0000000 + augmentation part -16.2526989 magnetization 0.0003667 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55075.48264493 + -Hartree energ DENC = -10755.62603596 + -exchange EXHF = 2069.64027494 + -V(xc)+E(xc) XCENC = 1528.30719868 + PAW double counting = 61011.59533606 -60403.70910930 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.09648591 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.25850844 eV + + energy without entropy = -1021.25850844 energy(sigma->0) = -1021.25850844 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 46( 11) --------------------------------------- + + + POTLOK: cpu time 0.2953: real time 0.2954 + SETDIJ: cpu time 3.7033: real time 3.7051 + EDDAV: cpu time 26.6357: real time 26.6528 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0773: real time 0.0773 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 30.7137: real time 30.7326 + + eigenvalue-minimisations : 2400 + total energy-change (2. order) :-0.1840579E-05 (-0.1541338E-05) + number of electron 762.0000055 magnetization 0.0000000 + augmentation part -16.2525994 magnetization 0.0003889 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55075.48264493 + -Hartree energ DENC = -10755.62885062 + -exchange EXHF = 2069.64034913 + -V(xc)+E(xc) XCENC = 1528.30736125 + PAW double counting = 61011.58811874 -60403.70217651 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.09362533 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.25851028 eV + + energy without entropy = -1021.25851028 energy(sigma->0) = -1021.25851028 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 46( 12) --------------------------------------- + + + POTLOK: cpu time 0.2805: real time 0.2963 + SETDIJ: cpu time 3.7044: real time 3.7057 + EDDAV: cpu time 25.6734: real time 25.6908 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0772: real time 0.0772 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.7377: real time 29.7722 + + eigenvalue-minimisations : 1696 + total energy-change (2. order) :-0.1259219E-05 (-0.8660620E-06) + number of electron 762.0000055 magnetization 0.0000000 + augmentation part -16.2525850 magnetization 0.0004089 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55075.48264493 + -Hartree energ DENC = -10755.62881649 + -exchange EXHF = 2069.63986433 + -V(xc)+E(xc) XCENC = 1528.30734076 + PAW double counting = 61011.60253509 -60403.71703688 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.09271142 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.25851154 eV + + energy without entropy = -1021.25851154 energy(sigma->0) = -1021.25851154 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 46( 13) --------------------------------------- + + + POTLOK: cpu time 0.2969: real time 0.2970 + SETDIJ: cpu time 3.7032: real time 3.7052 + EDDAV: cpu time 25.2447: real time 25.2607 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0766: real time 0.0771 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.3236: real time 29.3421 + + eigenvalue-minimisations : 1424 + total energy-change (2. order) :-0.1115964E-05 (-0.6617194E-06) + number of electron 762.0000055 magnetization 0.0000000 + augmentation part -16.2525884 magnetization 0.0004241 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55075.48264493 + -Hartree energ DENC = -10755.62902308 + -exchange EXHF = 2069.63993093 + -V(xc)+E(xc) XCENC = 1528.30733880 + PAW double counting = 61011.61127060 -60403.72603973 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.09230324 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.25851265 eV + + energy without entropy = -1021.25851265 energy(sigma->0) = -1021.25851265 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 46( 14) --------------------------------------- + + + POTLOK: cpu time 0.2812: real time 0.2957 + SETDIJ: cpu time 3.7293: real time 3.7312 + EDDAV: cpu time 25.1897: real time 25.2065 + DOS: cpu time 0.0014: real time 0.0014 + CHARGE: cpu time 0.0760: real time 0.0760 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.2784: real time 29.3115 + + eigenvalue-minimisations : 1360 + total energy-change (2. order) :-0.1069589E-05 (-0.6015540E-06) + number of electron 762.0000055 magnetization 0.0000000 + augmentation part -16.2525868 magnetization 0.0004340 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55075.48264493 + -Hartree energ DENC = -10755.62923503 + -exchange EXHF = 2069.63992737 + -V(xc)+E(xc) XCENC = 1528.30733200 + PAW double counting = 61011.61808066 -60403.73298280 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.09194899 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.25851372 eV + + energy without entropy = -1021.25851372 energy(sigma->0) = -1021.25851372 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 46( 15) --------------------------------------- + + + POTLOK: cpu time 0.2796: real time 0.2956 + SETDIJ: cpu time 3.7001: real time 3.7020 + EDDAV: cpu time 25.1811: real time 25.1991 + DOS: cpu time 0.0013: real time 0.0012 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.2408: real time 29.2766 + + eigenvalue-minimisations : 1368 + total energy-change (2. order) :-0.1026479E-05 (-0.5593596E-06) + number of electron 762.0000055 magnetization 0.0000000 + augmentation part -16.2525920 magnetization 0.0004443 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55075.48264493 + -Hartree energ DENC = -10755.62953166 + -exchange EXHF = 2069.63993610 + -V(xc)+E(xc) XCENC = 1528.30733977 + PAW double counting = 61011.62140609 -60403.73638372 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.09159440 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.25851475 eV + + energy without entropy = -1021.25851475 energy(sigma->0) = -1021.25851475 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 46( 16) --------------------------------------- + + + POTLOK: cpu time 0.2803: real time 0.2951 + SETDIJ: cpu time 3.7056: real time 3.7073 + EDDAV: cpu time 25.2003: real time 25.2161 + DOS: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 29.1872: real time 29.2194 + + eigenvalue-minimisations : 1360 + total energy-change (2. order) :-0.9856772E-06 (-0.5310911E-06) + number of electron 762.0000055 magnetization 0.0000000 + augmentation part -16.2525920 magnetization 0.0004443 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55075.48264493 + -Hartree energ DENC = -10755.62986337 + -exchange EXHF = 2069.63997204 + -V(xc)+E(xc) XCENC = 1528.30735132 + PAW double counting = 61011.62411887 -60403.73912082 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.09128685 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.25851573 eV + + energy without entropy = -1021.25851573 energy(sigma->0) = -1021.25851573 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + + average (electrostatic) potential at core + the test charge radii are 1.1513 0.7215 + (the norm of the test charge is 1.0000) + 1 -73.6703 2 -73.6538 3 -73.6714 4 -73.6759 5 -73.7451 + 6 -73.6412 7 -73.6715 8 -73.7088 9 -73.5181 10 -73.6501 + 11 -73.6946 12 -73.7442 13 -73.6790 14 -73.6184 15 -73.5922 + 16 -73.7421 17 -69.8369 18 -73.6593 19 -73.6708 20 -73.5240 + 21 -69.8339 22 -73.5902 23 -73.6750 24 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4.03911 9.43459 6.69730 -0.013485 0.001577 -0.002814 + 1.35391 4.05084 9.38277 0.000145 0.000046 0.012884 + 4.03439 6.72035 9.38696 -0.016960 0.014049 0.001425 + 6.71825 9.41780 9.37613 -0.007164 -0.013938 0.005146 + 1.35085 9.41699 9.38577 -0.016314 0.001805 0.000695 + ----------------------------------------------------------------------------------- + total drift: -0.036556 -0.602702 0.101545 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -1021.25852121 eV + + energy without entropy= -1021.25852121 energy(sigma->0) = -1021.25852121 + + d Force = 0.1837659E-05[-0.213E-05, 0.581E-05] d Energy = 0.5474878E-05-0.364E-05 + d Force =-0.3717270E-01[-0.372E-01,-0.371E-01] d Ewald =-0.3717237E-01-0.330E-06 + + 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25.7992: real time 25.8174 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0769: real time 0.0769 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.8689: real time 29.8888 + + eigenvalue-minimisations : 1888 + total energy-change (2. order) : 0.2539640E-01 (-0.1622547E+00) + number of electron 762.0000057 magnetization 0.0000000 + augmentation part -16.2532433 magnetization 0.0001846 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55074.68149078 + -Hartree energ DENC = -10756.41161728 + -exchange EXHF = 2069.63363785 + -V(xc)+E(xc) XCENC = 1528.30693433 + PAW double counting = 61011.62107062 -60403.73583596 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.07878116 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.23312436 eV + + energy without entropy = -1021.23312436 energy(sigma->0) = -1021.23312436 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 48( 2) --------------------------------------- + + + POTLOK: cpu time 0.2832: real time 0.2974 + SETDIJ: cpu time 3.7051: real time 3.7069 + EDDAV: cpu time 27.3211: real time 27.3421 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.3892: real time 31.4263 + + eigenvalue-minimisations : 3016 + total energy-change (2. order) :-0.2560312E-01 (-0.1150469E-01) + number of electron 762.0000058 magnetization 0.0000000 + augmentation part -16.2531732 magnetization 0.0003099 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55074.68149078 + -Hartree energ DENC = -10756.31984859 + -exchange EXHF = 2069.62844805 + -V(xc)+E(xc) XCENC = 1528.30404077 + PAW double counting = 61011.84898959 -60403.96272660 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.18909792 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.25872748 eV + + energy without entropy = -1021.25872748 energy(sigma->0) = -1021.25872748 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 48( 3) --------------------------------------- + + + POTLOK: cpu time 0.2798: real time 0.2953 + SETDIJ: cpu time 3.7033: real time 3.7047 + EDDAV: cpu time 27.6592: real time 27.6785 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.7211: real time 31.7574 + + eigenvalue-minimisations : 3288 + total energy-change (2. order) :-0.1872333E-02 (-0.1034088E-02) + number of electron 762.0000058 magnetization 0.0000000 + augmentation part -16.2533463 magnetization 0.0003608 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55074.68149078 + -Hartree energ DENC = -10756.33618147 + -exchange EXHF = 2069.63989857 + -V(xc)+E(xc) XCENC = 1528.30544738 + PAW double counting = 61011.73177182 -60403.84400646 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.18899686 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.26059981 eV + + energy without entropy = -1021.26059981 energy(sigma->0) = -1021.26059981 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 48( 4) --------------------------------------- + + + POTLOK: cpu time 0.2925: real time 0.2955 + SETDIJ: cpu time 3.7012: real time 3.7033 + EDDAV: cpu time 28.1068: real time 28.1257 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0768: real time 0.0768 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.1794: real time 32.2033 + + eigenvalue-minimisations : 3592 + total energy-change (2. order) : 0.7951628E-04 (-0.2147269E-03) + number of electron 762.0000059 magnetization 0.0000000 + augmentation part -16.2534488 magnetization 0.0004352 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55074.68149078 + -Hartree energ DENC = -10756.35296148 + -exchange EXHF = 2069.63858491 + -V(xc)+E(xc) XCENC = 1528.30627184 + PAW double counting = 61011.56855587 -60403.67922858 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.17321007 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.26052030 eV + + energy without entropy = -1021.26052030 energy(sigma->0) = -1021.26052030 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 48( 5) --------------------------------------- + + + POTLOK: cpu time 0.2825: real time 0.2961 + SETDIJ: cpu time 3.7004: real time 3.7023 + EDDAV: cpu time 27.9440: real time 27.9632 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.1017: real time 0.1017 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.0309: real time 32.0657 + + eigenvalue-minimisations : 3408 + total energy-change (2. order) :-0.3522003E-04 (-0.9048485E-04) + number of electron 762.0000059 magnetization 0.0000000 + augmentation part -16.2532966 magnetization 0.0004820 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55074.68149078 + -Hartree energ DENC = -10756.35115297 + -exchange EXHF = 2069.63642134 + -V(xc)+E(xc) XCENC = 1528.30631870 + PAW double counting = 61011.48216564 -60403.59233340 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.17344205 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.26055552 eV + + energy without entropy = -1021.26055552 energy(sigma->0) = -1021.26055552 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 48( 6) --------------------------------------- + + + POTLOK: cpu time 0.2956: real time 0.2963 + SETDIJ: cpu time 3.7070: real time 3.7084 + EDDAV: cpu time 28.2347: real time 28.2569 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0771: real time 0.0772 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 32.3165: real time 32.3408 + + eigenvalue-minimisations : 3632 + total energy-change (2. order) :-0.1153697E-04 (-0.3229271E-04) + number of electron 762.0000059 magnetization 0.0000000 + augmentation part -16.2532103 magnetization 0.0005186 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55074.68149078 + -Hartree energ DENC = -10756.34973594 + -exchange EXHF = 2069.63680655 + -V(xc)+E(xc) XCENC = 1528.30632354 + PAW double counting = 61011.42130899 -60403.53180104 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.17493639 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.26056706 eV + + energy without entropy = -1021.26056706 energy(sigma->0) = -1021.26056706 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 48( 7) --------------------------------------- + + + POTLOK: cpu time 0.2792: real time 0.2953 + SETDIJ: cpu time 3.7029: real time 3.7049 + EDDAV: cpu time 28.1600: real time 28.1814 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.2220: real time 32.2614 + + eigenvalue-minimisations : 3608 + total energy-change (2. order) :-0.9523529E-05 (-0.1276551E-04) + number of electron 762.0000059 magnetization 0.0000000 + augmentation part -16.2532796 magnetization 0.0005327 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55074.68149078 + -Hartree energ DENC = -10756.34883138 + -exchange EXHF = 2069.63707721 + -V(xc)+E(xc) XCENC = 1528.30624337 + PAW double counting = 61011.39662216 -60403.50768063 + entropy T*S EENTRO = -0.00000000 + eigenvalues 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----------------------------------------------------------------------------------- + total drift: -0.094537 -0.641149 0.135496 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -1021.26058431 eV + + energy without entropy= -1021.26058431 energy(sigma->0) = -1021.26058431 + + d Force = 0.2031443E-02[ 0.738E-03, 0.333E-02] d Energy = 0.2063101E-02-0.317E-04 + d Force =-0.7639811E+00[-0.790E+00,-0.738E+00] d Ewald =-0.7639818E+00 0.702E-06 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9718: real time 3.9734 + + +-------------------------------------------------------------------------------------------------------- + + + Conjugate gradient step on ions: + trial-energy change: -0.002063 1 .order -0.002031 -0.003325 -0.000738 + (g-gl).g = 0.271E-02 g.g = 0.299E-02 gl.gl = 0.636E-02 + g(Force) = 0.299E-02 g(Stress)= 0.000E+00 ortho = 0.699E-04 + gamma = 0.42669 + trial = 1.10261 + opt step = 1.39031 (harmonic = 1.41693) maximal distance =0.00457374 + next E = -1021.260681 (d E = -0.00216) + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0270: real time 0.0584 + FEWALD: cpu time 0.0041: real time 0.0041 + + real space projection operators: + total allocation : 64490.69 KBytes + max/ min on nodes : 4795.00 3674.19 + + ORTHCH: cpu time 0.2130: real time 0.2130 + LOOP+: cpu time 410.5241: real time 410.9484 + + +--------------------------------------- Ionic step 49 ------------------------------------------- + + + + +--------------------------------------- Iteration 49( 1) --------------------------------------- + + + POTLOK: cpu time 0.2681: real time 0.2681 + SETDIJ: cpu time 3.7036: real time 3.7054 + EDDAV: cpu 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--------------------------------------------------- + free energy TOTEN = -1021.25881425 eV + + energy without entropy = -1021.25881425 energy(sigma->0) = -1021.25881425 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 49( 2) --------------------------------------- + + + POTLOK: cpu time 0.2792: real time 0.2969 + SETDIJ: cpu time 3.7130: real time 3.7147 + EDDAV: cpu time 27.4228: real time 27.4405 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0770: real time 0.0770 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.4941: real time 31.5311 + + eigenvalue-minimisations : 3008 + total energy-change (2. order) :-0.1745193E-02 (-0.7870456E-03) + number of electron 762.0000060 magnetization 0.0000000 + augmentation part -16.2533748 magnetization 0.0005188 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55074.47366253 + -Hartree energ DENC = -10756.53839967 + -exchange EXHF = 2069.63606065 + -V(xc)+E(xc) XCENC = 1528.30603485 + PAW double counting = 61011.34679301 -60403.45804310 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.19230065 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.26055944 eV + + energy without entropy = -1021.26055944 energy(sigma->0) = -1021.26055944 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 49( 3) --------------------------------------- + + + POTLOK: cpu time 0.2819: real time 0.2954 + SETDIJ: cpu time 3.6979: real time 3.6990 + EDDAV: cpu time 27.7513: real time 27.7698 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0767: real time 0.0767 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.8100: real time 31.8432 + + eigenvalue-minimisations : 3280 + total energy-change (2. order) :-0.1318080E-03 (-0.7524343E-04) + number of electron 762.0000060 magnetization 0.0000000 + augmentation part -16.2534905 magnetization 0.0005335 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55074.47366253 + -Hartree energ DENC = -10756.53652799 + -exchange EXHF = 2069.63675550 + -V(xc)+E(xc) XCENC = 1528.30601407 + PAW double counting = 61011.32516480 -60403.43616971 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.19522338 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.26069125 eV + + energy without entropy = -1021.26069125 energy(sigma->0) = -1021.26069125 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 49( 4) --------------------------------------- + + + POTLOK: cpu time 0.2808: real time 0.2965 + SETDIJ: cpu time 3.7018: real time 3.7033 + EDDAV: cpu time 28.1584: real time 28.1771 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0764: real time 0.0772 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.2195: real time 32.2561 + + eigenvalue-minimisations : 3592 + total energy-change (2. order) : 0.3340307E-05 (-0.1681118E-04) + number of electron 762.0000060 magnetization 0.0000000 + augmentation part -16.2535302 magnetization 0.0005490 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55074.47366253 + -Hartree energ DENC = -10756.53817616 + -exchange EXHF = 2069.63696622 + -V(xc)+E(xc) XCENC = 1528.30611668 + PAW double counting = 61011.29880297 -60403.40932835 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.19436473 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.26068791 eV + + energy without entropy = -1021.26068791 energy(sigma->0) = -1021.26068791 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 49( 5) --------------------------------------- + + + POTLOK: cpu time 0.2827: real time 0.2973 + SETDIJ: cpu time 3.7265: real time 3.7283 + EDDAV: cpu time 27.9535: real time 27.9723 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 32.0426: real time 32.0778 + + eigenvalue-minimisations : 3432 + total energy-change (2. order) :-0.3916576E-05 (-0.7096842E-05) + number of electron 762.0000061 magnetization 0.0000000 + augmentation part -16.2534699 magnetization 0.0005634 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55074.47366253 + -Hartree energ DENC = -10756.53768805 + -exchange EXHF = 2069.63681522 + -V(xc)+E(xc) XCENC = 1528.30616033 + PAW double counting = 61011.28492970 -60403.39517819 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.19502630 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.26069183 eV + + energy without entropy = -1021.26069183 energy(sigma->0) = -1021.26069183 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 49( 6) --------------------------------------- + + + POTLOK: cpu time 0.2953: real time 0.2954 + SETDIJ: cpu time 3.7010: real time 3.7029 + EDDAV: cpu time 27.9973: real time 28.0177 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0764: real time 0.0764 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.0722: real time 32.0947 + + eigenvalue-minimisations : 3456 + total energy-change (2. order) :-0.1609341E-05 (-0.2748985E-05) + number of electron 762.0000061 magnetization 0.0000000 + augmentation part -16.2534483 magnetization 0.0005736 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55074.47366253 + -Hartree energ DENC = -10756.53636646 + -exchange EXHF = 2069.63657791 + -V(xc)+E(xc) XCENC = 1528.30610616 + PAW double counting = 61011.27638951 -60403.38668569 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.19601032 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.26069343 eV + + energy without entropy = -1021.26069343 energy(sigma->0) = -1021.26069343 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 49( 7) 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EBANDS = -4690.19628967 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.26069458 eV + + energy without entropy = -1021.26069458 energy(sigma->0) = -1021.26069458 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 49( 8) --------------------------------------- + + + POTLOK: cpu time 0.2808: real time 0.2947 + SETDIJ: cpu time 3.6913: real time 3.6927 + EDDAV: cpu time 25.4141: real time 25.4314 + DOS: cpu time 0.0012: real time 0.0012 + -------------------------------------------- + LOOP: cpu time 29.3874: real time 29.4199 + + eigenvalue-minimisations : 1504 + total energy-change (2. order) :-0.6879695E-06 (-0.5251212E-06) + number of electron 762.0000061 magnetization 0.0000000 + augmentation part 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--------------------------------------------------- + free energy TOTEN = -1021.23997930 eV + + energy without entropy = -1021.23997930 energy(sigma->0) = -1021.23997930 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 50( 2) --------------------------------------- + + + POTLOK: cpu time 0.2797: real time 0.2963 + SETDIJ: cpu time 3.6881: real time 3.6900 + EDDAV: cpu time 27.3679: real time 27.3862 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0780: real time 0.0780 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.4160: real time 31.4527 + + eigenvalue-minimisations : 3000 + total energy-change (2. order) :-0.2040295E-01 (-0.9052409E-02) + number of electron 762.0000065 magnetization 0.0000000 + augmentation part -16.2532365 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Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.26182648 eV + + energy without entropy = -1021.26182648 energy(sigma->0) = -1021.26182648 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 50( 4) --------------------------------------- + + + POTLOK: cpu time 0.2798: real time 0.3014 + SETDIJ: cpu time 3.7055: real time 3.7071 + EDDAV: cpu time 28.1309: real time 28.1519 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0773: real time 0.0773 + MIXING: cpu time 0.0009: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.1957: real time 32.2399 + + eigenvalue-minimisations : 3616 + total energy-change (2. order) : 0.6048025E-04 (-0.1701832E-03) + number of electron 762.0000067 magnetization 0.0000000 + 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+ d Force = 0.1110923E-02[-0.598E-05, 0.223E-02] d Energy = 0.1115606E-02-0.468E-05 + d Force =-0.5706066E+00[-0.590E+00,-0.551E+00] d Ewald =-0.5706037E+00-0.289E-05 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9647: real time 3.9667 + + +-------------------------------------------------------------------------------------------------------- + + + Conjugate gradient step on ions: + trial-energy change: -0.001116 1 .order -0.001111 -0.002228 0.000006 + (g-gl).g = 0.189E-02 g.g = 0.190E-02 gl.gl = 0.299E-02 + g(Force) = 0.190E-02 g(Stress)= 0.000E+00 ortho = 0.345E-04 + gamma = 0.63442 + trial = 1.16015 + opt step = 1.15708 (harmonic = 1.15704) maximal distance =0.00271977 + next E = -1021.261811 (d E = -0.00112) + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0272: real time 0.0803 + FEWALD: cpu time 0.0043: 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -1021.26181212 eV + + energy without entropy= -1021.26181212 energy(sigma->0) = -1021.26181212 + + d Force =-0.1335462E-06[-0.283E-06, 0.158E-07] d Energy = 0.1247259E-05-0.138E-05 + d Force = 0.1558650E-02[ 0.156E-02, 0.156E-02] d Ewald = 0.1558651E-02-0.161E-09 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9738: real time 3.9760 + + +-------------------------------------------------------------------------------------------------------- + + + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0322: real time 0.0680 + FEWALD: cpu time 0.0060: real time 0.0060 + + real space projection operators: + total allocation : 64489.62 KBytes + max/ min on nodes : 4795.62 3672.00 + + ORTHCH: cpu time 0.2110: real 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-1021.26169767 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 52( 3) --------------------------------------- + + + POTLOK: cpu time 0.2793: real time 0.2958 + SETDIJ: cpu time 3.7014: real time 3.7034 + EDDAV: cpu time 27.6385: real time 27.6585 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0767: real time 0.0767 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.6981: real time 31.7365 + + eigenvalue-minimisations : 3296 + total energy-change (2. order) :-0.7745291E-03 (-0.4364833E-03) + number of electron 762.0000072 magnetization -0.0000000 + augmentation part -16.2526914 magnetization -0.0002788 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55073.28240431 + -Hartree energ DENC = -10757.72112721 + -exchange EXHF = 2069.64319288 + -V(xc)+E(xc) XCENC = 1528.30857133 + PAW double counting = 61011.81670053 -60403.93009039 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.21027303 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.26247220 eV + + energy without entropy = -1021.26247220 energy(sigma->0) = -1021.26247220 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 52( 4) --------------------------------------- + + + POTLOK: cpu time 0.2811: real time 0.2965 + SETDIJ: cpu time 3.7037: real time 3.7057 + EDDAV: cpu time 28.0759: real time 28.0966 + DOS: cpu time 0.0013: real time 0.0013 + 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= -1021.26245610 energy(sigma->0) = -1021.26245610 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 52( 5) --------------------------------------- + + + POTLOK: cpu time 0.2797: real time 0.2940 + SETDIJ: cpu time 3.7039: real time 3.7057 + EDDAV: cpu time 27.9995: real time 28.0184 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0765: real time 0.0765 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.0616: real time 32.0967 + + eigenvalue-minimisations : 3488 + total energy-change (2. order) :-0.1206106E-04 (-0.3533591E-04) + number of electron 762.0000073 magnetization -0.0000000 + augmentation part -16.2525125 magnetization -0.0000845 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55073.28240431 + -Hartree energ DENC = -10757.75594599 + -exchange EXHF = 2069.64488829 + -V(xc)+E(xc) XCENC = 1528.30984547 + PAW double counting = 61011.94045556 -60404.05551360 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.17675157 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.26246816 eV + + energy without entropy = -1021.26246816 energy(sigma->0) = -1021.26246816 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 52( 6) --------------------------------------- + + + POTLOK: cpu time 0.2955: real time 0.2956 + SETDIJ: cpu time 3.7040: real time 3.7059 + EDDAV: cpu time 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--------------------------------------------------- + free energy TOTEN = -1021.26247401 eV + + energy without entropy = -1021.26247401 energy(sigma->0) = -1021.26247401 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 52( 7) --------------------------------------- + + + POTLOK: cpu time 0.2784: real time 0.2951 + SETDIJ: cpu time 3.6965: real time 3.6985 + EDDAV: cpu time 27.9665: real time 27.9868 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.0212: real time 32.0602 + + eigenvalue-minimisations : 3520 + total energy-change (2. order) :-0.4080421E-05 (-0.5260190E-05) + number of electron 762.0000073 magnetization -0.0000000 + augmentation part -16.2524373 magnetization -0.0001063 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55073.28240431 + -Hartree energ DENC = -10757.76343001 + -exchange EXHF = 2069.64506286 + -V(xc)+E(xc) XCENC = 1528.31001659 + PAW double counting = 61011.98257155 -60404.09895918 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.16829360 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.26247809 eV + + energy without entropy = -1021.26247809 energy(sigma->0) = -1021.26247809 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 52( 8) --------------------------------------- + + + POTLOK: cpu time 0.2794: real 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drift: -0.099321 -0.673833 0.152317 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -1021.26248149 eV + + energy without entropy= -1021.26248149 energy(sigma->0) = -1021.26248149 + + d Force = 0.6741489E-03[ 0.137E-03, 0.121E-02] d Energy = 0.6693735E-03 0.478E-05 + d Force =-0.6222154E+00[-0.631E+00,-0.613E+00] d Ewald =-0.6222131E+00-0.223E-05 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9737: real time 3.9755 + + +-------------------------------------------------------------------------------------------------------- + + + Conjugate gradient step on ions: + trial-energy change: -0.000669 1 .order -0.000674 -0.001211 -0.000137 + (g-gl).g = 0.966E-03 g.g = 0.998E-03 gl.gl = 0.190E-02 + g(Force) = 0.998E-03 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--------------------------------------------------- + free energy TOTEN = -1021.26249511 eV + + energy without entropy= -1021.26249511 energy(sigma->0) = -1021.26249511 + + d Force = 0.8958656E-05[-0.139E-06, 0.181E-04] d Energy = 0.1361284E-04-0.465E-05 + d Force =-0.8322187E-01[-0.834E-01,-0.831E-01] d Ewald =-0.8322154E-01-0.332E-06 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9787: real time 3.9805 + + +-------------------------------------------------------------------------------------------------------- + + + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0273: real time 0.0831 + FEWALD: cpu time 0.0044: real time 0.0044 + + real space projection operators: + total allocation : 64485.44 KBytes + max/ min on nodes : 4794.69 3671.50 + + ORTHCH: cpu time 0.2121: real time 0.2121 + LOOP+: cpu time 220.5173: real time 220.7739 + + +--------------------------------------- Ionic step 54 ------------------------------------------- + + + + +--------------------------------------- Iteration 54( 1) --------------------------------------- + + + POTLOK: cpu time 0.2682: real time 0.2682 + SETDIJ: cpu time 3.7060: real time 3.7078 + EDDAV: cpu time 25.7515: real time 25.7702 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0766: real time 0.0766 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 29.8046: real time 29.8251 + + eigenvalue-minimisations : 1872 + total energy-change (2. order) : 0.6771425E-02 (-0.4276689E-01) + number of electron 762.0000076 magnetization -0.0000000 + augmentation part -16.2526849 magnetization 0.0000527 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55073.06716425 + -Hartree energ DENC = -10757.96885484 + -exchange EXHF = 2069.64424282 + -V(xc)+E(xc) XCENC = 1528.31089733 + PAW double counting = 61012.09068976 -60404.20870812 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.16978387 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.25572317 eV + + energy without entropy = -1021.25572317 energy(sigma->0) = -1021.25572317 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 54( 2) --------------------------------------- + + + POTLOK: cpu time 0.2860: real time 0.3019 + SETDIJ: cpu time 3.7037: real time 3.7056 + EDDAV: cpu time 27.3058: real time 27.3255 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0775: real time 0.0775 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.3752: real time 31.4128 + + eigenvalue-minimisations : 3008 + total energy-change (2. order) :-0.6673822E-02 (-0.2921832E-02) + number of electron 762.0000077 magnetization -0.0000000 + augmentation part -16.2524273 magnetization 0.0000736 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55073.06716425 + -Hartree energ DENC = -10757.94412179 + -exchange EXHF = 2069.64410625 + -V(xc)+E(xc) XCENC = 1528.31030237 + PAW double counting = 61012.23316718 -60404.35054991 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.20109485 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.26239699 eV + + energy without entropy = -1021.26239699 energy(sigma->0) = -1021.26239699 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 54( 3) --------------------------------------- + + + POTLOK: cpu time 0.2814: real time 0.2946 + SETDIJ: cpu time 3.7073: real time 3.7091 + EDDAV: cpu time 27.6862: real time 27.7064 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.7547: real time 31.7900 + + eigenvalue-minimisations : 3296 + total energy-change (2. order) :-0.4447064E-03 (-0.2634303E-03) + number of electron 762.0000077 magnetization -0.0000000 + augmentation part -16.2524518 magnetization 0.0000449 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55073.06716425 + -Hartree energ DENC = -10757.94732460 + -exchange EXHF = 2069.64577951 + -V(xc)+E(xc) XCENC = 1528.31064869 + PAW double counting = 61012.25204614 -60404.36938480 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.20040039 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.26284170 eV + + energy without entropy = -1021.26284170 energy(sigma->0) = -1021.26284170 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 54( 4) --------------------------------------- + + + POTLOK: cpu time 0.2783: real time 0.2952 + SETDIJ: cpu time 3.7590: real time 3.7609 + EDDAV: cpu time 28.2349: real time 28.2543 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0770: real time 0.0770 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.3514: real time 32.3897 + + eigenvalue-minimisations : 3560 + total energy-change (2. order) : 0.2129341E-04 (-0.5647603E-04) + number of electron 762.0000078 magnetization -0.0000000 + augmentation part -16.2524997 magnetization 0.0000004 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55073.06716425 + -Hartree energ DENC = -10757.95024308 + -exchange EXHF = 2069.64588021 + -V(xc)+E(xc) XCENC = 1528.31088723 + PAW double counting = 61012.24640808 -60404.36365327 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.19789333 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.26282041 eV + + energy without entropy = -1021.26282041 energy(sigma->0) = -1021.26282041 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 54( 5) --------------------------------------- + + + POTLOK: cpu time 0.2782: real time 0.2954 + SETDIJ: cpu time 3.7206: real time 3.7220 + EDDAV: cpu time 27.9820: real time 28.0015 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0764: real time 0.0764 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 32.0593: real time 32.0975 + + eigenvalue-minimisations : 3464 + total energy-change (2. order) :-0.6358422E-05 (-0.2212635E-04) + number of electron 762.0000078 magnetization -0.0000000 + augmentation part -16.2524055 magnetization -0.0000265 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55073.06716425 + -Hartree energ DENC = -10757.94985133 + -exchange EXHF = 2069.64578787 + -V(xc)+E(xc) XCENC = 1528.31096115 + PAW double counting = 61012.25053553 -60404.36762555 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.19842819 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.26282677 eV + + energy without entropy = -1021.26282677 energy(sigma->0) = -1021.26282677 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 54( 6) --------------------------------------- + + + POTLOK: cpu time 0.2942: real time 0.2948 + SETDIJ: cpu time 3.7028: real time 3.7041 + EDDAV: cpu time 28.1459: real time 28.1665 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0768: real time 0.0768 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.2219: real time 32.2444 + + eigenvalue-minimisations : 3632 + total energy-change (2. order) :-0.2905622E-05 (-0.8254898E-05) + number of electron 762.0000078 magnetization -0.0000000 + augmentation part -16.2523950 magnetization -0.0000334 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55073.06716425 + -Hartree energ DENC = -10757.94868815 + -exchange EXHF = 2069.64533867 + -V(xc)+E(xc) XCENC = 1528.31092539 + PAW double counting = 61012.25008581 -60404.36731022 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.19897492 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.26282967 eV + + energy without entropy = -1021.26282967 energy(sigma->0) = -1021.26282967 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 54( 7) --------------------------------------- + + + POTLOK: cpu time 0.2805: real time 0.2943 + SETDIJ: cpu time 3.7082: real time 3.7100 + EDDAV: cpu time 27.7324: real time 27.7523 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0778: real time 0.0778 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.8011: real time 31.8365 + + eigenvalue-minimisations : 3328 + total energy-change (2. order) :-0.2409261E-05 (-0.3269017E-05) + number of electron 762.0000078 magnetization -0.0000000 + augmentation part -16.2523856 magnetization -0.0000318 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55073.06716425 + -Hartree energ DENC = -10757.94930013 + -exchange EXHF = 2069.64580639 + -V(xc)+E(xc) XCENC = 1528.31101253 + PAW double counting = 61012.24393214 -60404.36128029 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.19879647 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.26283208 eV + + energy without entropy = -1021.26283208 energy(sigma->0) = -1021.26283208 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 54( 8) --------------------------------------- + + + POTLOK: cpu time 0.2902: real time 0.2947 + SETDIJ: cpu time 3.7091: real time 3.7106 + EDDAV: cpu time 26.5502: real time 26.5689 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0777: real time 0.0777 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 30.6295: real time 30.6541 + + eigenvalue-minimisations : 2312 + total energy-change (2. order) :-0.9766200E-06 (-0.1189199E-05) + number of electron 762.0000078 magnetization -0.0000000 + augmentation part -16.2524008 magnetization -0.0000303 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55073.06716425 + -Hartree energ DENC = -10757.94888881 + -exchange EXHF = 2069.64556658 + -V(xc)+E(xc) XCENC = 1528.31097612 + PAW double counting = 61012.24366414 -60404.36111361 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.19883123 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.26283306 eV + + energy 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-1021.26283773 energy(sigma->0) = -1021.26283773 + + d Force = 0.1536095E-05[-0.263E-05, 0.570E-05] d Energy = 0.4077655E-05-0.254E-05 + d Force = 0.1164544E-01[ 0.116E-01, 0.117E-01] d Ewald = 0.1164577E-01-0.330E-06 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9648: real time 3.9668 + + +-------------------------------------------------------------------------------------------------------- + + + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0267: real time 0.0870 + FEWALD: cpu time 0.0043: real time 0.0043 + + real space projection operators: + total allocation : 64481.81 KBytes + max/ min on nodes : 4794.88 3671.88 + + ORTHCH: cpu time 0.2116: real time 0.2116 + LOOP+: cpu time 188.0994: real time 188.3362 + + +--------------------------------------- Ionic step 56 ------------------------------------------- + + + + +--------------------------------------- Iteration 56( 1) --------------------------------------- + + + POTLOK: cpu time 0.2683: real time 0.2683 + SETDIJ: cpu time 3.7056: real time 3.7077 + EDDAV: cpu time 25.7533: real time 25.7725 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0776: real time 0.0776 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 29.8069: real time 29.8283 + + eigenvalue-minimisations : 1864 + total energy-change (2. order) : 0.3142335E-02 (-0.2023112E-01) + number of electron 762.0000079 magnetization -0.0000000 + augmentation part -16.2524992 magnetization -0.0000484 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55073.73273745 + -Hartree energ DENC = -10757.33238186 + -exchange EXHF = 2069.64387924 + -V(xc)+E(xc) XCENC = 1528.30908607 + PAW double counting = 61012.23010600 -60404.34784780 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.14275755 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.25969534 eV + + energy without entropy = -1021.25969534 energy(sigma->0) = -1021.25969534 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 56( 2) --------------------------------------- + + + POTLOK: cpu time 0.2790: real time 0.2960 + SETDIJ: cpu time 3.7057: real time 3.7075 + EDDAV: cpu time 27.3276: real time 27.3448 + DOS: cpu time 0.0013: real time 0.0013 + CHARGE: cpu time 0.0779: real time 0.0779 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.3923: real time 31.4283 + + eigenvalue-minimisations : 2992 + total energy-change (2. order) :-0.3149811E-02 (-0.1375933E-02) + number of electron 762.0000079 magnetization -0.0000000 + augmentation part -16.2527503 magnetization -0.0000509 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55073.73273745 + -Hartree energ DENC = -10757.34625541 + -exchange EXHF = 2069.64296310 + -V(xc)+E(xc) XCENC = 1528.30853455 + PAW double counting = 61012.04103010 -60404.15797207 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.13136598 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.26284515 eV + + energy without entropy = -1021.26284515 energy(sigma->0) = -1021.26284515 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 56( 3) --------------------------------------- + + + POTLOK: cpu time 0.2823: real time 0.2938 + SETDIJ: cpu time 3.6927: real time 3.6945 + EDDAV: cpu time 27.7348: real time 27.7524 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0767: real time 0.0767 + MIXING: cpu time 0.0008: real time 0.0008 + -------------------------------------------- + LOOP: cpu time 31.7887: real time 31.8195 + + eigenvalue-minimisations : 3304 + total energy-change (2. order) :-0.2173248E-03 (-0.1220701E-03) + number of electron 762.0000080 magnetization -0.0000000 + augmentation part -16.2526114 magnetization -0.0000804 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55073.73273745 + -Hartree energ DENC = -10757.33721712 + -exchange EXHF = 2069.64247456 + -V(xc)+E(xc) XCENC = 1528.30849130 + PAW double counting = 61011.86478152 -60403.98083760 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.14097569 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.26306248 eV + + energy without entropy = -1021.26306248 energy(sigma->0) = -1021.26306248 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 56( 4) --------------------------------------- + + + POTLOK: cpu time 0.2793: real time 0.2960 + SETDIJ: cpu time 3.7088: real time 3.7106 + EDDAV: cpu time 28.0926: real time 28.1104 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0770: real time 0.0770 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 32.1600: real time 32.1963 + + eigenvalue-minimisations : 3624 + total energy-change (2. order) : 0.1063608E-04 (-0.2381107E-04) + number of electron 762.0000080 magnetization -0.0000000 + augmentation part -16.2525811 magnetization -0.0000840 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55073.73273745 + -Hartree energ DENC = -10757.32360986 + -exchange EXHF = 2069.64093440 + -V(xc)+E(xc) XCENC = 1528.30815602 + PAW double counting = 61011.75811880 -60403.87414023 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.15273153 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.26305184 eV + + energy without entropy = -1021.26305184 energy(sigma->0) = -1021.26305184 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 56( 5) --------------------------------------- + + + POTLOK: cpu time 0.2926: real time 0.2958 + SETDIJ: cpu time 3.6944: real time 3.6960 + EDDAV: cpu time 27.8610: real time 27.8794 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0781: real time 0.0781 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.9283: real time 31.9515 + + eigenvalue-minimisations : 3416 + total energy-change (2. order) :-0.2663040E-05 (-0.1004313E-04) + number of electron 762.0000080 magnetization -0.0000000 + augmentation part -16.2526087 magnetization -0.0000820 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55073.73273745 + 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0.214157 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -1021.26306195 eV + + energy without entropy= -1021.26306195 energy(sigma->0) = -1021.26306195 + + d Force = 0.3562770E-05[ 0.107E-05, 0.605E-05] d Energy = 0.4850200E-05-0.129E-05 + d Force = 0.8501052E-01[ 0.849E-01, 0.851E-01] d Ewald = 0.8501052E-01-0.390E-09 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9749: real time 3.9768 + + +-------------------------------------------------------------------------------------------------------- + + + + +-------------------------------------------------------------------------------------------------------- + + + WAVPRE: cpu time 0.0272: real time 0.1016 + FEWALD: cpu time 0.0042: real time 0.0042 + + real space projection operators: + total allocation : 64484.44 KBytes + max/ min on nodes : 4794.62 3671.62 + + ORTHCH: cpu time 0.2166: real time 0.2173 + LOOP+: cpu time 189.1620: real time 189.4127 + + +--------------------------------------- Ionic step 58 ------------------------------------------- + + + + +--------------------------------------- Iteration 58( 1) --------------------------------------- + + + POTLOK: cpu time 0.2684: real time 0.2684 + SETDIJ: cpu time 3.7146: real time 3.7166 + EDDAV: cpu time 25.8404: real time 25.8586 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0788: real time 0.0788 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 29.9043: real time 29.9245 + + eigenvalue-minimisations : 1912 + total energy-change (2. order) : 0.1258794E-02 (-0.8123052E-02) + number of electron 762.0000081 magnetization -0.0000000 + augmentation part -16.2529143 magnetization -0.0000823 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55074.05406276 + -Hartree energ DENC = -10757.00828608 + -exchange EXHF = 2069.64098611 + -V(xc)+E(xc) XCENC = 1528.30725304 + PAW double counting = 61011.57496348 -60403.69033819 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.14527674 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.26180313 eV + + energy without entropy = -1021.26180313 energy(sigma->0) = -1021.26180313 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 58( 2) --------------------------------------- + + + POTLOK: cpu time 0.2839: real time 0.2967 + SETDIJ: cpu time 3.6920: real time 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--------------------------------------------------- + free energy TOTEN = -1021.26306903 eV + + energy without entropy = -1021.26306903 energy(sigma->0) = -1021.26306903 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 58( 3) --------------------------------------- + + + POTLOK: cpu time 0.2784: real time 0.2952 + SETDIJ: cpu time 3.7127: real time 3.7144 + EDDAV: cpu time 27.7105: real time 27.7303 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0768: real time 0.0768 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 31.7807: real time 31.8190 + + eigenvalue-minimisations : 3296 + total energy-change (2. order) :-0.8232663E-04 (-0.5144197E-04) + number of electron 762.0000081 magnetization -0.0000000 + augmentation part -16.2527074 magnetization -0.0001043 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 4360.17209756 + Ewald energy TEWEN = -55074.05406276 + -Hartree energ DENC = -10757.00566952 + -exchange EXHF = 2069.64176478 + -V(xc)+E(xc) XCENC = 1528.30732754 + PAW double counting = 61011.50217369 -60403.61689647 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -4690.15074662 + atomic energy EATOM = 60933.94086044 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.26315136 eV + + energy without entropy = -1021.26315136 energy(sigma->0) = -1021.26315136 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 58( 4) --------------------------------------- + + + POTLOK: cpu time 0.2783: real 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Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -1021.26314637 eV + + energy without entropy = -1021.26314637 energy(sigma->0) = -1021.26314637 + exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 58( 5) --------------------------------------- + + + POTLOK: cpu time 0.2801: real time 0.2964 + SETDIJ: cpu time 3.6877: real time 3.6896 + EDDAV: cpu time 27.8325: real time 27.8526 + DOS: cpu time 0.0012: real time 0.0012 + CHARGE: cpu time 0.0768: real time 0.0768 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 31.8791: real time 31.9174 + + eigenvalue-minimisations : 3368 + total energy-change (2. order) :-0.1765311E-05 (-0.4748927E-05) + number of electron 762.0000082 magnetization -0.0000000 + 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4.03870 1.28780 0.002682 -0.005905 0.000010 + 9.38038 6.72939 1.33531 0.002856 0.003115 0.000800 + 1.35734 9.45751 1.34046 -0.002739 0.000171 -0.002418 + 4.00768 1.34188 6.71726 -0.001938 0.000041 -0.000220 + 4.03158 9.41591 9.38142 -0.003521 -0.002527 -0.000900 + 6.71239 1.37110 9.35470 -0.001962 -0.001899 -0.002147 + 4.07230 6.80011 1.26506 -0.002757 0.001828 0.000917 + 6.71871 9.40872 1.32835 0.001236 0.001884 0.000765 + 9.42388 1.37134 1.33492 0.001130 -0.003357 -0.001477 + 4.05994 1.34167 1.31055 0.002495 0.002514 -0.000203 + 6.74911 1.34759 1.29779 -0.004070 -0.006505 -0.001571 + 9.40002 4.04885 1.33724 0.000648 -0.000120 0.001209 + 9.39911 1.36621 4.01551 0.001919 -0.001840 0.004711 + 1.37255 1.38530 1.35464 -0.003284 -0.002649 -0.004461 + 4.08867 4.01877 1.44807 -0.001085 0.006140 -0.001774 + 6.71413 6.72005 1.33272 0.001941 0.001564 0.000622 + 9.40060 9.41583 1.33097 0.003769 -0.002999 -0.000495 + 4.03471 1.66523 4.01508 -0.005854 -0.000943 0.005814 + 6.60386 4.01963 3.95890 0.002620 0.001625 0.004210 + 9.39833 6.72259 4.01727 0.000710 0.003671 -0.000827 + 6.69327 1.38615 6.67391 0.001078 -0.000956 0.002478 + 9.39815 4.04878 6.69455 0.000255 0.001789 0.004473 + 9.39806 1.36277 9.38175 -0.002202 -0.005737 -0.002001 + 1.30626 6.79341 1.29250 -0.004827 -0.000920 0.002019 + 4.03086 9.43889 1.33450 -0.000580 -0.000073 -0.001118 + 1.46458 4.01955 4.07048 -0.000849 -0.000274 0.001248 + 4.03395 6.78849 4.01485 0.003792 0.002229 -0.000307 + 6.71175 9.43880 4.01723 0.001512 0.001829 0.000123 + 1.31799 1.34749 6.72978 0.001709 -0.000790 -0.002170 + 3.97873 4.01915 6.58868 0.001297 0.000556 0.001840 + 6.75459 6.79350 6.74077 0.002609 -0.000391 -0.002558 + 9.39524 9.41560 6.69970 0.000630 -0.000172 0.000931 + 4.03234 1.36597 9.38048 -0.000825 -0.000359 -0.001264 + 6.70889 4.04923 9.37915 0.003521 -0.002150 -0.000245 + 9.39685 6.73015 9.38225 -0.001957 0.001173 -0.002028 + 1.35088 9.43942 4.01229 -0.000707 0.000022 0.000539 + 1.34561 6.71839 6.70193 -0.002548 0.004234 -0.000424 + 4.03566 9.43869 6.69544 -0.001349 0.002276 -0.000429 + 1.35175 4.04781 9.38282 -0.001883 0.000577 0.000001 + 4.03098 6.72263 9.38148 -0.003074 0.001862 0.005127 + 6.71542 9.41571 9.37816 -0.001828 -0.002153 -0.002628 + 1.34723 9.41500 9.38394 -0.002334 0.005996 0.001753 + ----------------------------------------------------------------------------------- + total drift: -0.116399 -0.649076 0.220133 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -1021.26314899 eV + + energy without entropy= -1021.26314899 energy(sigma->0) = -1021.26314899 + + d Force = 0.8477488E-04[-0.101E-04, 0.180E-03] d Energy = 0.8703838E-04-0.226E-05 + d Force = 0.2363151E+00[ 0.235E+00, 0.238E+00] d Ewald = 0.2363148E+00 0.320E-06 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 3.9659: real time 3.9680 + + +-------------------------------------------------------------------------------------------------------- + + + Conjugate gradient step on ions: + trial-energy change: -0.000087 1 .order -0.000085 -0.000180 0.000010 + (g-gl).g = 0.129E-03 g.g = 0.147E-03 gl.gl = 0.329E-03 + g(Force) = 0.147E-03 g(Stress)= 0.000E+00 ortho = 0.701E-05 + gamma = 0.39290 + trial = 1.20065 + opt step = 1.13676 (harmonic = 1.13676) maximal distance =0.00081997 + next E = -1021.263147 (d E = -0.00009) + + +-------------------------------------------------------------------------------------------------------- + + + + reached required accuracy - stopping structural energy minimisation + LOOP+: cpu time 284.2569: real time 284.5820 + 4ORBIT: cpu time 0.0000: real time 0.0000 + + optimized coefficients for linear combined projectors, energy window -32.51 10.96 + species Ce NT= 1 L= 0 0.989 -0.097 + species Ce NT= 1 L= 1 0.969 -0.001 + species Ce NT= 1 L= 2 0.726 -0.776 + species Ce NT= 1 L= 3 0.987 0.989 + species O NT= 2 L= 0 0.901 -0.969 + species O NT= 2 L= 1 0.851 -0.934 + + + + total charge + +# of ion s p d f tot +-------------------------------------------------- + 1 2.032 5.847 0.949 0.784 9.612 + 2 2.032 5.847 0.951 0.785 9.616 + 3 2.032 5.847 0.949 0.783 9.611 + 4 2.031 5.846 0.941 0.779 9.597 + 5 2.030 5.844 0.929 0.774 9.577 + 6 2.031 5.845 0.939 0.779 9.595 + 7 2.031 5.846 0.941 0.780 9.598 + 8 2.031 5.844 0.939 0.780 9.594 + 9 2.042 5.840 1.025 0.813 9.719 + 10 2.031 5.845 0.939 0.779 9.594 + 11 2.031 5.844 0.940 0.780 9.595 + 12 2.030 5.844 0.929 0.774 9.576 + 13 2.031 5.846 0.940 0.779 9.596 + 14 2.032 5.847 0.946 0.785 9.610 + 15 2.032 5.847 0.948 0.786 9.613 + 16 2.030 5.844 0.929 0.774 9.576 + 17 2.073 5.814 0.737 1.177 9.801 + 18 2.030 5.845 0.935 0.777 9.587 + 19 2.032 5.847 0.949 0.784 9.611 + 20 2.042 5.840 1.024 0.812 9.718 + 21 2.073 5.814 0.737 1.178 9.801 + 22 2.032 5.847 0.948 0.786 9.613 + 23 2.032 5.847 0.948 0.783 9.611 + 24 2.030 5.844 0.929 0.773 9.576 + 25 2.032 5.847 0.946 0.785 9.609 + 26 2.032 5.847 0.948 0.786 9.612 + 27 2.031 5.845 0.939 0.779 9.594 + 28 2.030 5.845 0.935 0.777 9.586 + 29 2.032 5.847 0.950 0.785 9.614 + 30 2.031 5.845 0.938 0.779 9.593 + 31 2.032 5.847 0.948 0.786 9.613 + 32 2.031 5.846 0.941 0.780 9.598 + 33 1.576 3.502 0.000 0.000 5.078 + 34 1.578 3.515 0.000 0.000 5.093 + 35 1.578 3.512 0.000 0.000 5.090 + 36 1.578 3.515 0.000 0.000 5.092 + 37 1.578 3.515 0.000 0.000 5.093 + 38 1.578 3.509 0.000 0.000 5.086 + 39 1.577 3.513 0.000 0.000 5.090 + 40 1.577 3.507 0.000 0.000 5.083 + 41 1.577 3.506 0.000 0.000 5.083 + 42 1.578 3.515 0.000 0.000 5.093 + 43 1.576 3.507 0.000 0.000 5.083 + 44 1.577 3.513 0.000 0.000 5.090 + 45 1.576 3.502 0.000 0.000 5.078 + 46 1.578 3.509 0.000 0.000 5.086 + 47 1.577 3.515 0.000 0.000 5.092 + 48 1.576 3.506 0.000 0.000 5.082 + 49 1.576 3.504 0.000 0.000 5.080 + 50 1.576 3.502 0.000 0.000 5.078 + 51 1.576 3.507 0.000 0.000 5.083 + 52 1.576 3.504 0.000 0.000 5.080 + 53 1.576 3.504 0.000 0.000 5.080 + 54 1.578 3.512 0.000 0.000 5.090 + 55 1.576 3.507 0.000 0.000 5.083 + 56 1.576 3.506 0.000 0.000 5.082 + 57 1.578 3.509 0.000 0.000 5.086 + 58 1.578 3.515 0.000 0.000 5.093 + 59 1.576 3.504 0.000 0.000 5.080 + 60 1.578 3.515 0.000 0.000 5.093 + 61 1.577 3.506 0.000 0.000 5.083 + 62 1.576 3.504 0.000 0.000 5.080 + 63 1.578 3.509 0.000 0.000 5.087 + 64 1.579 3.521 0.000 0.000 5.100 + 65 1.577 3.505 0.000 0.000 5.081 + 66 1.576 3.503 0.000 0.000 5.079 + 67 1.577 3.508 0.000 0.000 5.086 + 68 1.575 3.497 0.000 0.000 5.071 + 69 1.577 3.509 0.000 0.000 5.085 + 70 1.577 3.508 0.000 0.000 5.085 + 71 1.574 3.484 0.000 0.000 5.058 + 72 1.574 3.497 0.000 0.000 5.071 + 73 1.576 3.506 0.000 0.000 5.083 + 74 1.578 3.508 0.000 0.000 5.086 + 75 1.577 3.505 0.000 0.000 5.081 + 76 1.577 3.508 0.000 0.000 5.086 + 77 1.578 3.521 0.000 0.000 5.099 + 78 1.577 3.505 0.000 0.000 5.082 + 79 1.575 3.497 0.000 0.000 5.071 + 80 1.575 3.508 0.000 0.000 5.084 + 81 1.577 3.505 0.000 0.000 5.082 + 82 1.579 3.521 0.000 0.000 5.100 + 83 1.574 3.497 0.000 0.000 5.071 + 84 1.578 3.521 0.000 0.000 5.099 + 85 1.577 3.508 0.000 0.000 5.085 + 86 1.576 3.503 0.000 0.000 5.079 + 87 1.577 3.505 0.000 0.000 5.081 + 88 1.577 3.508 0.000 0.000 5.085 + 89 1.577 3.505 0.000 0.000 5.082 + 90 1.577 3.509 0.000 0.000 5.086 + 91 1.577 3.505 0.000 0.000 5.082 + 92 1.576 3.505 0.000 0.000 5.081 + 93 1.576 3.506 0.000 0.000 5.083 + 94 1.577 3.508 0.000 0.000 5.085 + 95 1.577 3.508 0.000 0.000 5.085 +-------------------------------------------------- +tot 164.445 407.952 29.886 25.840 628.123 + + + + magnetization (x) + +# of ion s p d f tot +-------------------------------------------------- + 1 -0.000 -0.000 0.000 -0.000 -0.000 + 2 -0.000 0.000 -0.000 -0.000 -0.000 + 3 0.000 0.000 -0.000 0.000 0.000 + 4 -0.000 0.000 -0.000 -0.000 -0.000 + 5 0.000 0.000 -0.000 -0.002 -0.002 + 6 -0.000 0.000 -0.000 -0.000 -0.001 + 7 -0.000 0.000 -0.000 -0.000 -0.000 + 8 0.000 0.000 -0.000 -0.002 -0.002 + 9 0.000 0.000 -0.000 -0.000 -0.000 + 10 0.000 -0.000 0.000 0.000 0.000 + 11 -0.000 -0.000 0.000 0.002 0.002 + 12 -0.000 -0.000 0.000 0.002 0.002 + 13 0.000 -0.000 0.000 0.000 0.000 + 14 0.000 0.000 -0.001 -0.010 -0.011 + 15 0.000 0.000 -0.001 -0.011 -0.011 + 16 0.000 0.000 -0.000 -0.002 -0.002 + 17 0.004 0.007 -0.018 -0.884 -0.892 + 18 0.000 0.000 -0.000 -0.000 -0.000 + 19 -0.000 -0.000 0.000 -0.000 -0.000 + 20 0.000 0.000 -0.000 -0.000 -0.000 + 21 -0.004 -0.007 0.019 0.884 0.892 + 22 -0.000 -0.000 0.001 0.010 0.011 + 23 0.000 0.000 -0.000 0.000 0.000 + 24 -0.000 -0.000 0.000 0.002 0.002 + 25 -0.000 -0.000 0.001 0.010 0.011 + 26 0.000 0.000 -0.001 -0.011 -0.011 + 27 -0.000 0.000 -0.000 -0.001 -0.001 + 28 0.000 0.000 -0.000 -0.000 -0.000 + 29 0.000 0.000 -0.000 -0.000 -0.000 + 30 0.000 -0.000 0.000 0.001 0.001 + 31 -0.000 -0.000 0.001 0.011 0.011 + 32 0.000 -0.000 -0.000 -0.000 -0.000 + 33 0.000 0.000 0.000 0.000 0.000 + 34 0.000 0.004 0.000 0.000 0.004 + 35 0.000 0.000 0.000 0.000 0.000 + 36 -0.000 -0.004 0.000 0.000 -0.004 + 37 0.000 0.000 0.000 0.000 0.000 + 38 0.000 0.000 0.000 0.000 0.000 + 39 -0.000 -0.003 0.000 0.000 -0.004 + 40 -0.000 -0.000 0.000 0.000 -0.000 + 41 0.000 0.000 0.000 0.000 0.000 + 42 -0.000 0.000 0.000 0.000 0.000 + 43 0.000 0.000 0.000 0.000 0.000 + 44 0.000 0.003 0.000 0.000 0.004 + 45 0.000 0.000 0.000 0.000 0.000 + 46 -0.000 -0.000 0.000 0.000 -0.000 + 47 -0.000 -0.004 0.000 0.000 -0.004 + 48 -0.000 -0.000 0.000 0.000 -0.000 + 49 -0.000 -0.000 0.000 0.000 -0.000 + 50 0.000 0.000 0.000 0.000 0.000 + 51 -0.000 -0.000 0.000 0.000 -0.000 + 52 -0.000 0.000 0.000 0.000 0.000 + 53 0.000 0.000 0.000 0.000 0.000 + 54 0.000 0.000 0.000 0.000 0.000 + 55 0.000 0.000 0.000 0.000 0.000 + 56 0.000 0.000 0.000 0.000 0.000 + 57 -0.000 -0.000 0.000 0.000 -0.000 + 58 -0.000 -0.000 0.000 0.000 -0.000 + 59 -0.000 -0.000 0.000 0.000 -0.000 + 60 0.000 0.004 0.000 0.000 0.004 + 61 0.000 0.000 0.000 0.000 0.000 + 62 0.000 0.000 0.000 0.000 0.000 + 63 0.000 0.000 0.000 0.000 0.000 + 64 0.000 0.000 0.000 0.000 0.000 + 65 0.000 0.000 0.000 0.000 0.000 + 66 0.000 0.000 0.000 0.000 0.000 + 67 0.000 0.000 0.000 0.000 0.000 + 68 0.000 0.003 0.000 0.000 0.004 + 69 0.000 0.000 0.000 0.000 0.000 + 70 0.000 0.000 0.000 0.000 0.000 + 71 0.000 0.000 0.000 0.000 0.000 + 72 -0.000 -0.003 0.000 0.000 -0.004 + 73 0.000 0.000 0.000 0.000 0.000 + 74 -0.000 -0.000 0.000 0.000 -0.000 + 75 -0.000 -0.000 0.000 0.000 -0.000 + 76 -0.000 0.000 0.000 0.000 0.000 + 77 0.001 0.010 0.000 0.000 0.011 + 78 0.000 0.000 0.000 0.000 0.000 + 79 0.000 0.003 0.000 0.000 0.004 + 80 -0.000 -0.000 0.000 0.000 -0.000 + 81 -0.000 -0.000 0.000 0.000 -0.000 + 82 0.000 0.000 0.000 0.000 0.000 + 83 -0.000 -0.003 0.000 0.000 -0.004 + 84 -0.001 -0.010 0.000 0.000 -0.011 + 85 -0.000 -0.000 0.000 0.000 -0.000 + 86 0.000 0.000 0.000 0.000 0.000 + 87 -0.000 -0.000 0.000 0.000 -0.000 + 88 -0.000 -0.000 0.000 0.000 -0.000 + 89 0.000 0.000 0.000 0.000 0.000 + 90 0.000 0.000 0.000 0.000 0.000 + 91 -0.000 -0.000 0.000 0.000 -0.000 + 92 0.000 0.000 0.000 0.000 0.000 + 93 -0.000 -0.000 0.000 0.000 -0.000 + 94 -0.000 -0.000 0.000 0.000 -0.000 + 95 0.000 0.000 0.000 0.000 0.000 +-------------------------------------------------- +tot 0.000 0.000 0.000 -0.000 0.000 + + + total amount of memory used by VASP MPI-rank0 63358. kBytes +======================================================================= + + base : 30000. kBytes + nonlr-proj: 6384. kBytes + fftplans : 2850. kBytes + grid : 7961. kBytes + one-center: 294. kBytes + HF : 409. kBytes + wavefun : 2197. kBytes + fock_wrk : 13263. kBytes + + + + General timing and accounting informations for this job: + ======================================================== + + Total CPU time used (sec): 53125.727 + User time (sec): 52544.125 + System time (sec): 581.603 + Elapsed time (sec): 53182.586 + + Maximum memory used (kb): 334996. + Average memory used (kb): N/A + + Minor page faults: 172671 + Major page faults: 1608 + Voluntary context switches: 129566 diff --git a/tests/data/vasp/v_O_s1_0/distortion_metadata.json b/tests/data/vasp/v_O_s1_0/distortion_metadata.json new file mode 100644 index 0000000..1ed18ef --- /dev/null +++ b/tests/data/vasp/v_O_s1_0/distortion_metadata.json @@ -0,0 +1,70 @@ +{ + "distortion_parameters": { + "distortion_increment": 0.1, + "bond_distortions": [ + -0.6, + -0.5, + -0.4, + -0.3, + -0.2, + -0.1, + 0.0, + 0.1, + 0.2, + 0.3, + 0.4, + 0.5, + 0.6 + ], + "local_rattle": false, + "mc_rattle_parameters": { + "stdev": 0.23234075942890434 + } + }, + "defects": { + "v_O_s1": { + "unique_site": [ + 0.375, + 0.375, + 0.375 + ], + "charges": { + "0": { + "num_nearest_neighbours": 2, + "distorted_atoms": [ + [ + 9, + "Ce" + ], + [ + 17, + "Ce" + ] + ], + "distortion_parameters": { + "distortion_increment": 0.1, + "bond_distortions": [ + -0.6, + -0.5, + -0.4, + -0.3, + -0.2, + -0.1, + 0.0, + 0.1, + 0.2, + 0.3, + 0.4, + 0.5, + 0.6 + ], + "local_rattle": false, + "mc_rattle_parameters": { + "stdev": 0.23234075942890434 + } + } + } + } + } + } +} \ No newline at end of file diff --git a/tests/data/vasp/v_O_s1_0/v_O_s1_0.yaml b/tests/data/vasp/v_O_s1_0/v_O_s1_0.yaml new file mode 100644 index 0000000..53a41d3 --- /dev/null +++ b/tests/data/vasp/v_O_s1_0/v_O_s1_0.yaml @@ -0,0 +1,15 @@ +distortions: + -0.6: -1021.26314899 + -0.5: -1021.26023782 + -0.4: -1021.14130398 + -0.3: -1021.26724266 + -0.2: -1021.22324943 + -0.1: -1021.08478076 + 0.0: -1021.27845802 + 0.1: -1021.13736533 + 0.2: -1021.29356799 + 0.3: -1020.44647957 + 0.4: -1021.26782146 + 0.5: -1021.13367953 + 0.6: -1021.13806309 +Unperturbed: -1021.17407917 diff --git a/tests/test_analysis.py b/tests/test_analysis.py index 7994e3e..417f1ef 100644 --- a/tests/test_analysis.py +++ b/tests/test_analysis.py @@ -937,7 +937,9 @@ def test_get_site_magnetizations(self): ), ) - # Without defect site and with orbital projections + # Without defect site and with orbital projections; + # With inccorrect distortion_metadata.json + # 1 distortion with warnings.catch_warnings(record=True) as w: # copy distortion_metadata.json without TiO2 data into folder, to check warning shutil.copyfile( @@ -994,7 +996,44 @@ def test_get_site_magnetizations(self): } ), ) - + + # Without defect site, > distortion (test distance between defect and + # polarons) + with warnings.catch_warnings(record=True) as w: + # copy distortion_metadata.json with defect site info + shutil.copyfile( + os.path.join(self.DATA_DIR, "vasp/v_O_s1_0/distortion_metadata.json"), + os.path.join(self.DATA_DIR, "vasp/distortion_metadata.json"), + ) + mags = analysis.get_site_magnetizations( + defect_species="v_O_s1_0", + output_path=os.path.join(self.DATA_DIR, "vasp"), + distortions=[-0.6, -0.5], + ) + mags_dict_test = { + -0.6: DataFrame({ + "Site": {"Ce(16)": "Ce(16)", "Ce(20)": "Ce(20)"}, + "Frac coords": { + "Ce(16)": [0.246, 0.511, 0.244], + "Ce(20)": [0.506, 0.511, 0.504] + }, + "Site mag": {"Ce(16)": -1.794, "Ce(20)": 1.795}, + "Dist. (Å)": {"Ce(16)": 2.46, "Ce(20)": 2.46} + }), + -0.5: DataFrame({ + "Site": {"Ce(8)": "Ce(8)", "Ce(16)": "Ce(16)"}, + "Frac coords": { + "Ce(8)": [0.506, 0.248, 0.242], + "Ce(16)": [0.246, 0.509, 0.242] + }, + "Site mag": {"Ce(8)": 1.792, "Ce(16)": -1.795}, + "Dist. (Å)": {"Ce(8)": 2.42, "Ce(16)": 2.46} + }) + } + pd.testing.assert_frame_equal(mags[-0.6], mags_dict_test[-0.6]) + pd.testing.assert_frame_equal(mags[-0.5], mags_dict_test[-0.5]) + + # Non existent structure self.copy_v_Ti_OUTCARs() os.mkdir(f"{self.DATA_DIR}/vasp/vac_1_Ti_0/Bond_Distortion_20.0%") diff --git a/tests/test_cli.py b/tests/test_cli.py index 60ddedb..30fc1f2 100644 --- a/tests/test_cli.py +++ b/tests/test_cli.py @@ -29,6 +29,7 @@ file_path = os.path.dirname(__file__) + def _potcars_available() -> bool: """ Check if the POTCARs are available for the tests (i.e. testing locally). @@ -41,6 +42,7 @@ def _potcars_available() -> bool: except ValueError: return False + def if_present_rm(path): if os.path.exists(path): if os.path.isfile(path): @@ -156,6 +158,7 @@ def tearDown(self): if_present_rm(f"{self.EXAMPLE_RESULTS}/vac_1_Ti_0_defect_folder") if_present_rm(f"{self.EXAMPLE_RESULTS}/v_Ti_0_defect_folder") if_present_rm(f"{self.EXAMPLE_RESULTS}/v_Ti_0/Bond_Distortion_20.0%") + if_present_rm(f"{self.EXAMPLE_RESULTS}/test_groundstate_all") # Remove re-generated files folder = "Bond_Distortion_-60.0%_from_0" @@ -285,7 +288,9 @@ def test_snb_generate(self): # check if correct files were created: V_Cd_Bond_Distortion_folder = f"{defect_name}_0/Bond_Distortion_-50.0%" self.assertTrue(os.path.exists(V_Cd_Bond_Distortion_folder)) - V_Cd_minus0pt5_rattled_POSCAR = Poscar.from_file(f"{V_Cd_Bond_Distortion_folder}/POSCAR") + V_Cd_minus0pt5_rattled_POSCAR = Poscar.from_file( + f"{V_Cd_Bond_Distortion_folder}/POSCAR" + ) self.assertEqual( V_Cd_minus0pt5_rattled_POSCAR.comment, "-50.0% N(Distort)=2 ~[0.0,0.0,0.0]", @@ -299,7 +304,9 @@ def test_snb_generate(self): self.assertEqual(kpoints.kpts, [[1, 1, 1]]) if _potcars_available(): - assert filecmp.cmp(f"{V_Cd_Bond_Distortion_folder}/INCAR", self.V_Cd_INCAR_file) + assert filecmp.cmp( + f"{V_Cd_Bond_Distortion_folder}/INCAR", self.V_Cd_INCAR_file + ) # check if POTCARs have been written: potcar = Potcar.from_file(f"{V_Cd_Bond_Distortion_folder}/POTCAR") @@ -898,13 +905,14 @@ def test_snb_generate_config(self): self.assertEqual(kpoints.kpts, [[1, 1, 1]]) if _potcars_available(): - assert filecmp.cmp(f"{defect_name}_0/Bond_Distortion_-50.0%/INCAR", self.V_Cd_INCAR_file) + assert filecmp.cmp( + f"{defect_name}_0/Bond_Distortion_-50.0%/INCAR", self.V_Cd_INCAR_file + ) # check if POTCARs have been written: potcar = Potcar.from_file(f"{defect_name}_0/Bond_Distortion_-50.0%/POTCAR") assert set(potcar.as_dict()["symbols"]) == {"Cd", "Te_GW"} - test_yml = """ oxidation_states: Cd: 3 @@ -1324,7 +1332,11 @@ def test_snb_generate_all(self): 1, ] + list(range(-1, 2)): for dist in ["Unperturbed", "Bond_Distortion_30.0%"]: - self.assertTrue(os.path.exists(f"{defect_name}_{'+' if charge > 0 else ''}{charge}/{dist}/POSCAR")) + self.assertTrue( + os.path.exists( + f"{defect_name}_{'+' if charge > 0 else ''}{charge}/{dist}/POSCAR" + ) + ) for dist in ["Unperturbed", "Rattled"]: # -2 has 0 electron change -> only Unperturbed & rattled folders self.assertTrue(os.path.exists(f"{defect_name}_-2/{dist}/POSCAR")) @@ -1337,7 +1349,9 @@ def test_snb_generate_all(self): self.assertEqual(kpoints.kpts, [[1, 1, 1]]) if _potcars_available(): - assert not filecmp.cmp(f"{defect_name}_0/Bond_Distortion_30.0%/INCAR", self.V_Cd_INCAR_file) + assert not filecmp.cmp( + f"{defect_name}_0/Bond_Distortion_30.0%/INCAR", self.V_Cd_INCAR_file + ) # NELECT has changed due to POTCARs v_Cd_INCAR = Incar.from_file(f"{defect_name}_0/Bond_Distortion_30.0%/INCAR") @@ -2066,11 +2080,11 @@ def _test_OUTCAR_error(error_string): self.assertNotIn("Unperturbed fully relaxed", out) self.assertIn( "Previous run for Unperturbed did not yield more than one ionic step, and multiple OUTCARs with <=1 ionic", - out + out, ) self.assertIn( "steps present, suggesting poor convergence. Recommended to manually check the VASP output files for this!", - out + out, ) self.assertIn("Running job for Unperturbed", out) self.assertIn("this vac_1_Ti_0_10.0% job_file", out) # job submit command @@ -2167,7 +2181,10 @@ def _test_OUTCAR_error(error_string): # test changing no message with poor electronic convergence when ALGO already = All with open("Bond_Distortion_10.0%/OUTCAR", "w") as fp: - fp.write(poor_electronic_convergence_outcar_string + "\nIALGO = 58 # i.e. ALGO = All") + fp.write( + poor_electronic_convergence_outcar_string + + "\nIALGO = 58 # i.e. ALGO = All" + ) proc = subprocess.Popen( ["snb-run", "-v", "-s echo", "-n this", "-j job_file"], @@ -2504,14 +2521,9 @@ def test_parse(self): self.assertTrue(any([warning.category == UserWarning for warning in w])) self.assertTrue( any( - [ - str(warning.message) - == "Energies could not be parsed for defect 'defect' in '.'. If these " - "directories are correct, check calculations have converged, and that " - "distortion subfolders match ShakeNBreak naming (e.g. " - "Bond_Distortion_xxx, Rattled, Unperturbed)" - for warning in w - ] + str(warning.message) + == "Defect folder 'defect' not found in '.'. Please check these folders and paths." + for warning in w ) ) self.assertFalse( @@ -3313,14 +3325,10 @@ def test_plot(self): ) ) self.assertTrue( - os.path.exists( - os.path.join(self.EXAMPLE_RESULTS, "v_Cd_0/v_Cd_0.png") - ) + os.path.exists(os.path.join(self.EXAMPLE_RESULTS, "v_Cd_0/v_Cd_0.png")) ) self.assertTrue( - os.path.exists( - os.path.join(self.EXAMPLE_RESULTS, "v_Cd_-1/v_Cd_-1.png") - ) + os.path.exists(os.path.join(self.EXAMPLE_RESULTS, "v_Cd_-1/v_Cd_-1.png")) ) if w: [ @@ -3516,14 +3524,10 @@ def test_plot(self): os.path.exists(os.path.join(self.EXAMPLE_RESULTS, f"{defect}/{defect}.png")) ) self.assertFalse( # energy diff of 0.75 eV less than min_energy - os.path.exists( - os.path.join(self.EXAMPLE_RESULTS, "v_Cd_0/v_Cd_0.png") - ) + os.path.exists(os.path.join(self.EXAMPLE_RESULTS, "v_Cd_0/v_Cd_0.png")) ) self.assertFalse( # energy diff of 0.9 eV less than min_energy - os.path.exists( - os.path.join(self.EXAMPLE_RESULTS, "v_Cd_-s0_1/v_Cd_-1.png") - ) + os.path.exists(os.path.join(self.EXAMPLE_RESULTS, "v_Cd_-s0_1/v_Cd_-1.png")) ) [ os.remove(os.path.join(self.EXAMPLE_RESULTS, defect, file)) @@ -3546,9 +3550,18 @@ def test_regenerate(self): catch_exceptions=False, ) defect = "v_Cd" # in example results - non_ignored_warnings = [warning for warning in w if "Subfolders with" not in str(warning.message)] + non_ignored_warnings = [ + warning for warning in w if "Subfolders with" not in str(warning.message) + ] self.assertEqual( - len([warning for warning in non_ignored_warnings if warning.category == UserWarning]), 0 + len( + [ + warning + for warning in non_ignored_warnings + if warning.category == UserWarning + ] + ), + 0, ) self.assertIn( @@ -3630,9 +3643,18 @@ def test_regenerate(self): ], catch_exceptions=False, ) - non_ignored_warnings = [warning for warning in w if "Subfolders with" not in str(warning.message)] + non_ignored_warnings = [ + warning for warning in w if "Subfolders with" not in str(warning.message) + ] self.assertEqual( - len([warning for warning in non_ignored_warnings if warning.category == UserWarning]), 0 + len( + [ + warning + for warning in non_ignored_warnings + if warning.category == UserWarning + ] + ), + 0, ) assert any( f"Subfolders with VASP input files (['INCAR', 'KPOINTS', 'POTCAR'] not found in " @@ -3908,6 +3930,33 @@ def test_groundstate(self): self.assertEqual(gs_structure, self.V_Cd_minus0pt55_CONTCAR_struc) if_present_rm(f"{self.VASP_CDTE_DATA_DIR}/{defect}/Groundstate") + # test with a positive charge defect but old naming format + os.chdir(f"{self.EXAMPLE_RESULTS}") + os.mkdir("test_groundstate_all") + os.chdir("test_groundstate_all") + defect = "v_Ti_1" + shutil.copytree("../v_Ti_0", defect) + result = runner.invoke( + snb, + [ + "groundstate", + ], + catch_exceptions=False, + ) + self.assertTrue(os.path.exists(f"{defect}/Groundstate/POSCAR")) + self.assertIn( + f"{defect}: Ground state structure (found with -0.4 distortion) saved to " + f"./{defect}/Groundstate/POSCAR", + result.output, + ) + gs_structure = Structure.from_file(f"{defect}/Groundstate/POSCAR") + V_Ti_minus0pt4_structure = Structure.from_file( + f"{defect}/Bond_Distortion_-40.0%/CONTCAR" + ) + self.assertEqual(gs_structure, V_Ti_minus0pt4_structure) + if_present_rm(f"{defect}/Groundstate") + self.tearDown() # return to test file directory + def test_mag(self): """Test the snb-mag command""" runner = CliRunner() diff --git a/tests/test_energy_lowering_distortions.py b/tests/test_energy_lowering_distortions.py index 6c54bf8..8dc9ae2 100644 --- a/tests/test_energy_lowering_distortions.py +++ b/tests/test_energy_lowering_distortions.py @@ -189,7 +189,9 @@ def test_read_defects_directories(self): os.path.join(self.DATA_DIR, "vasp") ) defect_charges_dict = {**defect_charges_dict_cdte, **defect_charges_dict_tio2} - self.assertDictEqual(defect_charges_dict, {"vac_1_Ti": [0], "vac_1_Cd": [0]}) + self.assertDictEqual( + defect_charges_dict, {"v_O_s1": [0], "vac_1_Ti": [0], "vac_1_Cd": [0]} + ) for i in self.defect_folders_list: os.mkdir(os.path.join(self.VASP_CDTE_DATA_DIR, i)) @@ -204,6 +206,7 @@ def test_read_defects_directories(self): "sub_1_In_on_Cd": [1], "vac_1_Cd": [0], "vac_1_Ti": [0], + "v_O_s1": [0], } self.assertEqual( defect_charges_dict.keys(), @@ -467,9 +470,7 @@ def test_get_energy_lowering_distortions(self): ) ) # same call as before mock_print.assert_any_call( - "Low-energy distorted structure for vac_1_Cd_-2 " - "already found with charge states " - "[-1], " + "Low-energy distorted structure for vac_1_Cd_-2 already found with charge states ['-1'], " "storing together." ) self.assertEqual(len(low_energy_defects_dict["vac_1_Cd"]), 2) @@ -679,22 +680,18 @@ def test_get_energy_lowering_distortions_rattle_too_large(self): warning_message = ( f"All distortions for vac_1_Cd with charge -1 are >0.1 eV higher energy than " - f"unperturbed, indicating problems with the relaxations. You should first check " - f"if the calculations finished ok for this defect species and if this defect " - f"charge state is reasonable (often this is the result of an unreasonable charge " - f"state). If both checks pass, you likely need to adjust the `stdev` rattling " - f"parameter (can occur for hard/ionic/magnetic materials); see " - f"https://shakenbreak.readthedocs.io/en/latest/Tips.html#hard-ionic-materials. " - f"– This often indicates a complex PES with multiple minima, " - f"thus energy-lowering distortions particularly likely, so important to " - f"test with reduced `stdev`!" + f"unperturbed, indicating problems with the relaxations. You should first check if the " + f"calculations finished ok for this defect species and if this defect charge state is " + f"reasonable (often this is the result of an unreasonable charge state). If both checks " + f"pass, you likely need to adjust the `stdev` rattling parameter (can occur for " + f"hard/ionic/magnetic materials); see " + f"https://shakenbreak.readthedocs.io/en/latest/Tips.html#hard-ionic-materials" + f"\nThis often indicates a complex PES with multiple minima, thus energy-lowering " + f"distortions particularly likely, so important to test with reduced `stdev`!" ) self.assertTrue( any( - [ - str(warning.message) == warning_message - for warning in user_warnings - ] + str(warning.message) == warning_message for warning in user_warnings ) ) diff --git a/tests/test_input.py b/tests/test_input.py index 4823ff1..4902069 100755 --- a/tests/test_input.py +++ b/tests/test_input.py @@ -1,6 +1,8 @@ +import contextlib import copy import datetime import filecmp +import locale import os import shutil import unittest @@ -399,7 +401,13 @@ def setUp(self): "v_Te_+2", ] + # Get the current locale setting + self.original_locale = locale.getlocale(locale.LC_CTYPE) # should be UTF-8 + def tearDown(self) -> None: + # reset locale: + locale.setlocale(locale.LC_CTYPE, self.original_locale) # should be UTF-8 + # remove test-generated defect folders if present for i in self.cdte_defect_folders_old_names + self.cdte_defect_folders: if_present_rm(i) @@ -1121,6 +1129,13 @@ def test_create_vasp_input(self): self.assertEqual(V_Cd_new_POSCAR.comment, "V_Cd Rattled, New Folder") self.assertEqual(V_Cd_new_POSCAR.structure, self.V_Cd_minus0pt5_struc_rattled) + def test_with_non_UTF_8_encoding(self): + # Temporarily set the locale to ASCII/latin encoding (doesn't support emojis or "Γ"): + with contextlib.suppress(locale.Error): # not supported on GH Actions + locale.setlocale(locale.LC_CTYPE, "en_US.US-ASCII") + self.test_create_vasp_input() + + def _check_V_Cd_rattled_poscar(self, defect_dir): result = Poscar.from_file(f"{defect_dir}/POSCAR") self.assertEqual(result.comment, "V_Cd Rattled") diff --git a/tests/test_shakenbreak.py b/tests/test_shakenbreak.py index 6d039c3..1f31660 100644 --- a/tests/test_shakenbreak.py +++ b/tests/test_shakenbreak.py @@ -35,15 +35,18 @@ def setUp(self): self.V_Cd_dict = self.cdte_doped_defect_dict["vacancies"][0] - self.V_Cd = input.generate_defect_object(self.V_Cd_dict, self.cdte_doped_defect_dict["bulk"]) + self.V_Cd = input.generate_defect_object( + self.V_Cd_dict, self.cdte_doped_defect_dict["bulk"] + ) self.V_Cd_minus_0pt55_structure = Structure.from_file( - self.VASP_CDTE_DATA_DIR + "/vac_1_Cd_0/Bond_Distortion_-55.0%/CONTCAR" + f"{self.VASP_CDTE_DATA_DIR}/vac_1_Cd_0/Bond_Distortion_-55.0%/CONTCAR" ) # create fake distortion folders for testing functionality: for defect_dir in ["vac_1_Cd_-1", "vac_1_Cd_-2"]: if_present_rm(defect_dir) os.mkdir(f"{defect_dir}") + V_Cd_1_dict = {"distortions": {-0.075: -206.700}, "Unperturbed": -205.8} dumpfn(V_Cd_1_dict, "vac_1_Cd_-1/vac_1_Cd_-1.yaml") V_Cd_2_dict = {"distortions": {-0.35: -205.7}, "Unperturbed": -205.8} @@ -66,7 +69,7 @@ def setUp(self): f"vac_1_Cd_-2/{fake_dir}/CONTCAR", ) - for charge in [-1,-2]: + for charge in [-1, -2]: shutil.copyfile( os.path.join(self.VASP_CDTE_DATA_DIR, "CdTe_V_Cd_POSCAR"), f"vac_1_Cd_{charge}/Unperturbed/POSCAR", @@ -77,6 +80,7 @@ def setUp(self): energy_lowering_distortions.read_defects_directories() ) self.defect_charges_dict.pop("vac_1_Ti", None) # Used for magnetization tests + self.defect_charges_dict.pop("v_O_s1", None) # Used for magnetization tests def tearDown(self): for i in os.listdir(): @@ -85,6 +89,15 @@ def tearDown(self): if_present_rm("distortion_metadata.json") if_present_rm("parsed_defects_dict.json") + def write_retest_inputs_and_check_print_calls( + self, low_energy_defects, mock_print, print_call_1, print_call_2 + ): + energy_lowering_distortions.write_retest_inputs(low_energy_defects) + + mock_print.assert_any_call(print_call_1) + mock_print.assert_any_call(print_call_2) + + def test_SnB_integration(self): """Test full ShakeNBreak workflow, for the tricky case where at least 2 _different_energy-lowering distortions are found for other charge states @@ -94,14 +107,14 @@ def test_SnB_integration(self): oxidation_states = {"Cd": +2, "Te": -2} reduced_V_Cd = copy.copy(self.V_Cd) reduced_V_Cd.user_charges = [-2, -1, 0] - reduced_V_Cd_enties = [ + reduced_V_Cd_entries = [ input._get_defect_entry_from_defect(reduced_V_Cd, charge) for charge in reduced_V_Cd.user_charges ] # Generate input files dist = input.Distortions( - {"vac_1_Cd": reduced_V_Cd_enties}, + {"vac_1_Cd": reduced_V_Cd_entries}, oxidation_states=oxidation_states, ) distortion_defect_dict, structures_defect_dict = dist.write_vasp_files( @@ -115,6 +128,7 @@ def test_SnB_integration(self): defect_charges_dict = energy_lowering_distortions.read_defects_directories() defect_charges_dict.pop("vac_1_Ti", None) # Used for magnetization tests + defect_charges_dict.pop("v_O_s1", None) # Used for magnetization tests low_energy_defects = ( energy_lowering_distortions.get_energy_lowering_distortions( @@ -138,33 +152,31 @@ def test_SnB_integration(self): # So the dimer (0) and polaron (-1) structures should be generated and tested for -2 with patch("builtins.print") as mock_print: - energy_lowering_distortions.write_retest_inputs(low_energy_defects) - - mock_print.assert_any_call( - "Writing low-energy distorted structure to " - "./vac_1_Cd_-2/Bond_Distortion_-55.0%_from_0" + self.write_retest_inputs_and_check_print_calls( + low_energy_defects, + mock_print, + "Writing low-energy distorted structure to ./vac_1_Cd_-2/Bond_Distortion_-55.0%_from_0", + "Writing low-energy distorted structure to ./vac_1_Cd_-1/Bond_Distortion_-55.0%_from_0", ) mock_print.assert_any_call( - "Writing low-energy distorted structure to " - "./vac_1_Cd_-1/Bond_Distortion_-55.0%_from_0" + "Writing low-energy distorted structure to ./vac_1_Cd_0/Bond_Distortion_-7.5%_from_-1" ) mock_print.assert_any_call( - "Writing low-energy distorted structure to " - "./vac_1_Cd_0/Bond_Distortion_-7.5%_from_-1" - ) - mock_print.assert_any_call( - "Writing low-energy distorted structure to " - "./vac_1_Cd_-2/Bond_Distortion_-7.5%_from_-1" + "Writing low-energy distorted structure to ./vac_1_Cd_-2/Bond_Distortion_-7.5%_from_-1" ) # test correct structures written - gen_struc = Structure.from_file("vac_1_Cd_-2/Bond_Distortion_-55.0%_from_0/POSCAR") + gen_struc = Structure.from_file( + "vac_1_Cd_-2/Bond_Distortion_-55.0%_from_0/POSCAR" + ) gen_struc.remove_oxidation_states() self.assertEqual( self.V_Cd_minus_0pt55_structure, gen_struc, ) - gen_struc = Structure.from_file("vac_1_Cd_0/Bond_Distortion_-7.5%_from_-1/POSCAR") + gen_struc = Structure.from_file( + "vac_1_Cd_0/Bond_Distortion_-7.5%_from_-1/POSCAR" + ) gen_struc.remove_oxidation_states() self.assertEqual( Structure.from_file( @@ -225,13 +237,15 @@ def test_SnB_integration(self): ) try: mock_print.assert_any_call( - "Low-energy distorted structure for vac_1_Cd_-1 already " - "found with charge states [0], storing together." + "Low-energy distorted structure for vac_1_Cd_-1 already found with charge states ['0'], " + "storing together." ) - except AssertionError: # depends on parsing order, different on GH Actions to local + except ( + AssertionError + ): # depends on parsing order, different on GH Actions to local mock_print.assert_any_call( - "Low-energy distorted structure for vac_1_Cd_0 already " - "found with charge states [-1], storing together." + "Low-energy distorted structure for vac_1_Cd_0 already found with charge states ['-1'], " + "storing together." ) # Test that energy_lowering_distortions parsing functions run ok if run on folders where @@ -239,20 +253,206 @@ def test_SnB_integration(self): # -2 and -7.5%_from_-1 for -2 but not for 0)(i.e. if we did this parsing early when only # some of the other charge states had converged etc) with patch("builtins.print") as mock_print: - energy_lowering_distortions.write_retest_inputs(low_energy_defects) + self.write_retest_inputs_and_check_print_calls( + low_energy_defects, + mock_print, + "As ./vac_1_Cd_0/Bond_Distortion_-7.5%_from_-1 already exists, it's assumed this " + "structure has already been tested. Skipping...", + "As ./vac_1_Cd_-2/Bond_Distortion_-55.0%_from_0 already exists, it's assumed this " + "structure has already been tested. Skipping...", + ) + self.assertEqual( + sorted( + [sorted((-2,)), sorted((0, -1))] + ), # sort to make sure order is the same + sorted( + [ + sorted(tuple(subdict["charges"])) + for subdict in low_energy_defects["vac_1_Cd"] + ] + ), + ) + self.assertEqual( + sorted([tuple({0}), tuple({-2})]), + sorted( + [ + tuple(subdict["excluded_charges"]) + for subdict in low_energy_defects["vac_1_Cd"] + ] + ), + ) + def test_SnB_integration_with_old_naming(self): + """ + Test full ShakeNBreak workflow, setting the charge states to the positive versions but without "+". + """ + reduced_V_Cd = copy.copy(self.V_Cd) + reduced_V_Cd.user_charges = [-2, -1, 0] + reduced_V_Cd_entries = [ + input._get_defect_entry_from_defect(reduced_V_Cd, charge) + for charge in reduced_V_Cd.user_charges + ] + + # Generate input files + dist = input.Distortions( + {"vac_1_Cd": reduced_V_Cd_entries}, + ) + distortion_defect_dict, structures_defect_dict = dist.write_vasp_files( + user_incar_settings={"ENCUT": 212, "IBRION": 0, "EDIFF": 1e-4}, + verbose=False, + ) + shutil.rmtree("vac_1_Cd_0") + shutil.copytree( + os.path.join(self.VASP_CDTE_DATA_DIR, "vac_1_Cd_0"), "vac_1_Cd_0" + ) # overwrite + for charge in [-1, -2]: + shutil.move( + f"vac_1_Cd_{charge}", + f"vac_1_Cd_{abs(charge)}", # positive charge, but without "+" + ) + shutil.move( + f"vac_1_Cd_{abs(charge)}/vac_1_Cd_{charge}.yaml", + f"vac_1_Cd_{abs(charge)}/vac_1_Cd_{abs(charge)}.yaml", # positive charge, but without "+" + ) + + defect_charges_dict = energy_lowering_distortions.read_defects_directories() + defect_charges_dict.pop("vac_1_Ti", None) # Used for magnetization tests + defect_charges_dict.pop("v_O_s1", None) # Used for magnetization tests + + low_energy_defects = ( + energy_lowering_distortions.get_energy_lowering_distortions( + defect_charges_dict + ) + ) + + self.assertEqual( + sorted([[0], [1]]), # sort to ensure order is the same + sorted([subdict["charges"] for subdict in low_energy_defects["vac_1_Cd"]]), + ) + self.assertEqual( + sorted([sorted(tuple({2, 1})), sorted(tuple({0, 2}))]), + sorted( + [ + sorted(tuple(subdict["excluded_charges"])) + for subdict in low_energy_defects["vac_1_Cd"] + ] + ), + ) + # So the dimer (0) and polaron (-1) structures should be generated and tested for -2 + + with patch("builtins.print") as mock_print: + self.write_retest_inputs_and_check_print_calls( + low_energy_defects, + mock_print, + "Writing low-energy distorted structure to ./vac_1_Cd_2/Bond_Distortion_-55.0%_from_0", + "Writing low-energy distorted structure to ./vac_1_Cd_1/Bond_Distortion_-55.0%_from_0", + ) mock_print.assert_any_call( - "As ./vac_1_Cd_0/Bond_Distortion_-7.5%_from_-1 already exists, it's assumed this " - "structure has already been tested. Skipping..." + "Writing low-energy distorted structure to ./vac_1_Cd_0/Bond_Distortion_-7.5%_from_+1" ) mock_print.assert_any_call( - "As ./vac_1_Cd_-2/Bond_Distortion_-55.0%_from_0 already exists, it's assumed this " - "structure has already been tested. Skipping..." + "Writing low-energy distorted structure to ./vac_1_Cd_2/Bond_Distortion_-7.5%_from_+1" ) + # test correct structures written + gen_struc = Structure.from_file( + "vac_1_Cd_2/Bond_Distortion_-55.0%_from_0/POSCAR" + ) + gen_struc.remove_oxidation_states() + self.assertEqual( + self.V_Cd_minus_0pt55_structure, + gen_struc, + ) + gen_struc = Structure.from_file( + "vac_1_Cd_0/Bond_Distortion_-7.5%_from_+1/POSCAR" + ) + gen_struc.remove_oxidation_states() + self.assertEqual( + Structure.from_file( + os.path.join(self.VASP_CDTE_DATA_DIR, "CdTe_V_Cd_-1_vgam_POSCAR") + ), + gen_struc, + ) + + V_Cd_m1_dict_w_distortion = { + "distortions": {-0.075: -206.7, "-55.0%_from_0": -207.0}, + "Unperturbed": -205.8, + } + dumpfn(V_Cd_m1_dict_w_distortion, "vac_1_Cd_1/vac_1_Cd_1.yaml") + + V_Cd_m2_dict_w_distortion = { + "distortions": { + -0.35: -205.7, + "-55.0%_from_0": -207.0, + "-7.5%_from_+1": -207.7, + }, + "Unperturbed": -205.8, + } + dumpfn(V_Cd_m2_dict_w_distortion, "vac_1_Cd_2/vac_1_Cd_2.yaml") + + # note we're not updating vac_1_Cd_0.yaml here, to test the info message that the + # Bond_Distortion_-7.5%_from_-1 folder is already present in this directory + + shutil.copyfile( + os.path.join( + self.VASP_CDTE_DATA_DIR, "vac_1_Cd_0/Bond_Distortion_-55.0%/CONTCAR" + ), + "vac_1_Cd_1/Bond_Distortion_-55.0%_from_0/CONTCAR", + ) + shutil.copyfile( + os.path.join(self.VASP_CDTE_DATA_DIR, "CdTe_V_Cd_-1_vgam_POSCAR"), + "vac_1_Cd_2/Bond_Distortion_-7.5%_from_+1/CONTCAR", + ) + shutil.copyfile( + os.path.join(self.VASP_CDTE_DATA_DIR, "CdTe_V_Cd_-1_vgam_POSCAR"), + "vac_1_Cd_0/Bond_Distortion_-7.5%_from_+1/CONTCAR", + ) + + with patch("builtins.print") as mock_print: + low_energy_defects = ( + energy_lowering_distortions.get_energy_lowering_distortions( + defect_charges_dict + ) + ) + mock_print.assert_any_call( + "vac_1_Cd_0: Energy difference between minimum, found with -0.55 bond distortion, " + "and unperturbed: -0.76 eV." + ) + mock_print.assert_any_call( + "Comparing structures to specified ref_structure (Cd31 Te32)..." + ) + mock_print.assert_any_call( + "\nComparing and pruning defect structures across charge states..." + ) + try: + mock_print.assert_any_call( + "Low-energy distorted structure for vac_1_Cd_1 already found with charge states ['0'], " + "storing together." + ) + except ( + AssertionError + ): # depends on parsing order, different on GH Actions to local + mock_print.assert_any_call( + "Low-energy distorted structure for vac_1_Cd_0 already found with charge states ['+1'], " + "storing together." + ) + + # Test that energy_lowering_distortions parsing functions run ok if run on folders where + # we've already done _some_ re-tests from other structures (-55.0%_from_0 for -1 but not + # -2 and -7.5%_from_-1 for -2 but not for 0)(i.e. if we did this parsing early when only + # some of the other charge states had converged etc + with patch("builtins.print") as mock_print: + self.write_retest_inputs_and_check_print_calls( + low_energy_defects, + mock_print, + "As ./vac_1_Cd_0/Bond_Distortion_-7.5%_from_+1 already exists, it's assumed this " + "structure has already been tested. Skipping...", + "As ./vac_1_Cd_2/Bond_Distortion_-55.0%_from_0 already exists, it's assumed this " + "structure has already been tested. Skipping...", + ) self.assertEqual( sorted( - [sorted(tuple([-2])), sorted(tuple([0, -1]))] + [sorted((2,)), sorted((0, 1))] ), # sort to make sure order is the same sorted( [ @@ -262,7 +462,7 @@ def test_SnB_integration(self): ), ) self.assertEqual( - sorted([tuple({0}), tuple({-2})]), + sorted([tuple({0}), tuple({2})]), sorted( [ tuple(subdict["excluded_charges"]) @@ -273,16 +473,8 @@ def test_SnB_integration(self): # Now we test parsing of final energies and plotting - @pytest.mark.mpl_image_compare( - baseline_dir="data/remote_baseline_plots", - filename="vac_1_Cd_-2.png", - style=f"{file_path}/../shakenbreak/shakenbreak.mplstyle", - savefig_kwargs={"transparent": True, "bbox_inches": "tight"}, - ) - def test_plot_fake_vac_1_Cd_m2(self): - defect_dir = "vac_1_Cd_-2" - if_present_rm(defect_dir) - os.mkdir(defect_dir) + + def write_example_OUTCARs(self, defect_dir): for dist, energy in { # Fake energies "Bond_Distortion_-35.0%": -205.7, "Bond_Distortion_-77.0%_High_Energy": 1000.0, # positive energy @@ -293,32 +485,69 @@ def test_plot_fake_vac_1_Cd_m2(self): # Just using relevant part of the OUTCAR file to quickly test parsing # as parsing of the full file has been extensively tested in test_cli.py outcar = f""" - reached required accuracy - stopping structural energy minimisationss - FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) - --------------------------------------------------- - free energy TOTEN = -1173.02056574 eV + reached required accuracy - stopping structural energy minimisationss + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -1173.02056574 eV - energy without entropy= -1173.02056574 energy(sigma->0) = {energy} + energy without entropy= -1173.02056574 energy(sigma->0) = {energy} - d Force = 0.4804267E-04[ 0.582E-05, 0.903E-04] d Energy = 0.2446833E-04 0.236E-04 - d Force =-0.1081853E+01[-0.108E+01,-0.108E+01] d Ewald =-0.1081855E+01 0.235E-05 - """ + d Force = 0.4804267E-04[ 0.582E-05, 0.903E-04] d Energy = 0.2446833E-04 0.236E-04 + d Force =-0.1081853E+01[-0.108E+01,-0.108E+01] d Ewald =-0.1081855E+01 0.235E-05 + """ os.mkdir(f"{defect_dir}/{dist}") with open(f"{defect_dir}/{dist}/OUTCAR", "w") as f: f.write(outcar) + def parse_and_generate_defect_plot(self, defect_dir): + if_present_rm(defect_dir) + os.mkdir(defect_dir) + self.write_example_OUTCARs(defect_dir) + # Parse final energies from OUTCAR files and write them to yaml files - io.parse_energies(defect=defect_dir, path="./") - self.assertTrue(os.path.exists(f"{defect_dir}/{defect_dir}.yaml")) - energies = loadfn(f"{defect_dir}/{defect_dir}.yaml") + energies_file = io.parse_energies(defect=defect_dir, path="./") + self.assertTrue( + os.path.exists(f"{defect_dir}/{defect_dir}.yaml") + ) # energies_file + energies = loadfn(energies_file) self.assertTrue(-0.35 in energies["distortions"]) self.assertFalse(-0.77 in energies["distortions"]) defect_charges_dict = energy_lowering_distortions.read_defects_directories() defect_charges_dict.pop("vac_1_Ti", None) # Used for magnetization tests + defect_charges_dict.pop("v_O_s1", None) # Used for magnetization tests fig_dict = plotting.plot_all_defects(defect_charges_dict, save_format="png") - return fig_dict["vac_1_Cd_-2"] + return fig_dict[defect_dir] + + @pytest.mark.mpl_image_compare( + baseline_dir="data/remote_baseline_plots", + filename="vac_1_Cd_-2.png", + style=f"{file_path}/../shakenbreak/shakenbreak.mplstyle", + savefig_kwargs={"transparent": True, "bbox_inches": "tight"}, + ) + def test_plot_fake_vac_1_Cd_m2(self): + return self.parse_and_generate_defect_plot("vac_1_Cd_-2") + + @pytest.mark.mpl_image_compare( + baseline_dir="data/remote_baseline_plots", + filename="vac_1_Cd_-2.png", + style=f"{file_path}/../shakenbreak/shakenbreak.mplstyle", + savefig_kwargs={"transparent": True, "bbox_inches": "tight"}, + tolerance=3, # slightly increased RMS tolerance because "-2" -> "+2" + ) + def test_plot_fake_vac_1_Cd_plus2_new_SnB_naming(self): + return self.parse_and_generate_defect_plot("vac_1_Cd_+2") + + @pytest.mark.mpl_image_compare( + baseline_dir="data/remote_baseline_plots", + filename="vac_1_Cd_-2.png", + style=f"{file_path}/../shakenbreak/shakenbreak.mplstyle", + savefig_kwargs={"transparent": True, "bbox_inches": "tight"}, + tolerance=3, # slightly increased RMS tolerance because "-2" -> "+2" + ) + def test_plot_fake_vac_1_Cd_plus2_old_SnB_naming(self): + return self.parse_and_generate_defect_plot("vac_1_Cd_2") @pytest.mark.mpl_image_compare( baseline_dir="data/remote_baseline_plots", @@ -355,11 +584,12 @@ def test_plot_fake_vac_1_Cd_m1(self): f.write(outcar) # Parse final energies from OUTCAR files and write them to yaml files - io.parse_energies(defect=defect_dir, path="./") - self.assertTrue(os.path.exists(f"{defect_dir}/{defect_dir}.yaml")) + energies_file = io.parse_energies(defect=defect_dir, path="./") + self.assertTrue(os.path.exists(energies_file)) defect_charges_dict = energy_lowering_distortions.read_defects_directories() defect_charges_dict.pop("vac_1_Ti", None) # Used for magnetization tests + defect_charges_dict.pop("v_O_s1", None) # Used for magnetization tests fig_dict = plotting.plot_all_defects(defect_charges_dict, save_format="png") return fig_dict["vac_1_Cd_-1"] @@ -401,11 +631,12 @@ def test_plot_fake_vac_1_Cd_0(self): f.write(outcar) # Parse final energies from OUTCAR files and write them to yaml files - io.parse_energies(defect=defect_dir, path="./") + _energies_file = io.parse_energies(defect=defect_dir, path="./") self.assertTrue(os.path.exists(f"{defect_dir}/{defect_dir}.yaml")) defect_charges_dict = energy_lowering_distortions.read_defects_directories() defect_charges_dict.pop("vac_1_Ti", None) # Used for magnetization tests + defect_charges_dict.pop("v_O_s1", None) # Used for magnetization tests fig_dict = plotting.plot_all_defects(defect_charges_dict, save_format="png") return fig_dict["vac_1_Cd_0"]