Consolidate SnB/doped INCAR defaults and remove redundant settings

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': ''

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)