diff --git a/examples/basic_ace/Be.pbe-n-rrkjus_psl.1.0.0.UPF b/examples/basic_ace/Be.pbe-n-rrkjus_psl.1.0.0.UPF
deleted file mode 100644
index 19a22aa8..00000000
--- a/examples/basic_ace/Be.pbe-n-rrkjus_psl.1.0.0.UPF
+++ /dev/null
@@ -1,6391 +0,0 @@
-<?xml version="1.0" encoding="UTF-8"?>
-<UPF version="2.0.1">
-  <PP_INFO><![CDATA[
-Generated using "atomic" code by A. Dal Corso  v.6.6
-Author: ADC
-Generation date: 10Nov2020
-Pseudopotential type: USPP
-Element: Be
-Functional: PBE
-    Suggested minimum cutoff for wavefunctions:  33. Ry
-    Suggested minimum cutoff for charge density: 132. Ry
-    The Pseudo was generated with a Scalar-Relativistic Calculation
-    Local Potential by smoothing AE potential with Bessel fncs, cutoff radius:   0.9000
-    Valence configuration:
-    nl pn  l   occ       Rcut    Rcut US       E pseu
-    2S  1  0  2.00      1.400      1.800    -0.412310
-    2P  2  1  0.00      1.700      1.800    -0.148357
-    Generation configuration:
-    2S  1  0  2.00      1.400      1.800    -0.412309
-    2S  2  0  0.00      1.400      1.800     6.500000
-    2P  2  1  0.00      1.700      1.800    -0.148357
-    2P  2  1  0.00      1.700      1.800     6.300000
-    Pseudization used: troullier-martins
-]]>
-    <PP_INPUTFILE><![CDATA[
- &input
-   title='Be',
-   zed=4.,
-   rel=1,
-   config='[He] 2s2 2p0',
-   iswitch=3,
-   dft='PBE'
- /
- &inputp
-   lpaw=.false.,
-   pseudotype=3,
-   file_pseudopw='Be.pbe-n-rrkjus_psl.1.0.0.UPF',
-   author='ADC',
-   lloc=-1,
-   rcloc=0.9,
-   which_augfun='PSQ',
-   rmatch_augfun_nc=.true.,
-   nlcc=.true.,
-   new_core_ps=.true.,
-   rcore=1.2,
-   tm=.true.
- /
-4
-2S  1  0  2.00  0.00  1.40  1.80  0.0
-2S  2  0  0.00  6.50  1.40  1.80  0.0
-2P  2  1  0.00  0.00  1.70  1.80  0.0
-2P  2  1  0.00  6.30  1.70  1.80  0.0
-]]></PP_INPUTFILE>
-  </PP_INFO>
-  <!--
- END OF HUMAN READABLE SECTION 
--->
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-    2.776742368169863e-1 2.893615276981729e-1 3.013895831425669e-1 3.137413697507340e-1
-    3.263975294446561e-1 3.393364401517597e-1 3.525343145292630e-1 3.659653400970229e-1
-    3.796018638750257e-1 3.934146242322869e-1 4.073730321329959e-1 4.214455032989719e-1
-    4.355998419822342e-1 4.498036760454077e-1 4.640249418716714e-1 4.782324162629735e-1
-    4.923962909326692e-1 5.064887834585480e-1 5.204847766420206e-1 5.343624761342727e-1
-    5.481040739636014e-1 5.616964032628385e-1 5.751315670958669e-1 5.884034869159978e-1
-    6.014940756476001e-1 6.143816927374837e-1 6.270446712583427e-1 6.394613536468849e-1
-    6.516101318963501e-1 6.634694918418492e-1 6.750180611689504e-1 6.862346607671625e-1
-    6.970983590369041e-1 7.075885287414058e-1 7.176849059765033e-1 7.273676508141159e-1
-    7.366174091619807e-1 7.454153753746729e-1 7.537433551498883e-1 7.615838282495741e-1
-    7.689200105973246e-1 7.757359153204971e-1 7.820164123269585e-1 7.877472860312160e-1
-    7.929152908716421e-1 7.975082042836989e-1 8.015148768279891e-1 8.049252791969483e-1
-    8.077305458504521e-1 8.099230150566560e-1 8.114962651390215e-1 8.124451467537209e-1
-    8.127658110439162e-1 8.124557334692069e-1 8.115137327524593e-1 8.099399869599029e-1
-    8.077360437166073e-1 8.049048260962754e-1 8.014506339153465e-1 7.973791403628537e-1
-    7.926973839561510e-1 7.874137558275754e-1 7.815379823616945e-1 7.750811032166862e-1
-    7.680554447769739e-1 7.604745890972118e-1 7.523533384102422e-1 7.437076752837797e-1
-    7.345547185222743e-1 7.249126749219757e-1 7.148007869985735e-1 7.042392768182188e-1
-    6.932492860746020e-1 6.818528125669215e-1 6.700726432468761e-1 6.579322840170856e-1
-    6.454558864791272e-1 6.326681718470637e-1 6.195943522619299e-1 6.062600497645901e-1
-    5.926912132086847e-1 5.789140334219088e-1 5.649548569526740e-1 5.508400987695227e-1
-    5.365961543123198e-1 5.222493113260457e-1 5.078256619391873e-1 4.933510154779563e-1
-    4.788508125335128e-1 4.643500408206725e-1 4.498731533816511e-1 4.354439896963965e-1
-    4.210857002596524e-1 4.068206751745526e-1 3.926704772905298e-1 3.786557803839718e-1
-    3.647963128368501e-1 3.511108072162156e-1 3.376169560975061e-1 3.243313744061729e-1
-    3.112695684777531e-1 2.984459119581278e-1 2.858736285850886e-1 2.735647818115980e-1
-    2.615302711522340e-1 2.497798350590385e-1 2.383220600630804e-1 2.271643958548321e-1
-    2.163131759210695e-1 2.057736433093249e-1 1.955499810533814e-1 1.856453467652367e-1
-    1.760619108803004e-1 1.668008980330790e-1 1.578626310398468e-1 1.492465769721138e-1
-    1.409513948194400e-1 1.329749842614216e-1 1.253145350956492e-1 1.179665769001959e-1
-    1.109270285447939e-1 1.041912472033992e-1 9.775407656140393e-2 9.160989395245736e-2
-    8.575265620184947e-2 8.017594399486807e-2 7.487300462870703e-2 6.983679304463947e-2
-    6.506001107263284e-2 6.053514485279275e-2 5.625450042647437e-2 5.221023751402633e-2
-    4.839440151639841e-2 4.479895379298529e-2 4.141580027830839e-2 3.823681850720591e-2
-    3.525388312025373e-2 3.245888991928723e-2 2.984377853845157e-2 2.740055378893263e-2
-    2.512130572641457e-2 2.299822848007553e-2 2.102363787126743e-2 1.918998783960539e-2
-    1.748988568462162e-2 1.591610612292532e-2 1.446160415435253e-2 1.311952672616461e-2
-    1.188322318210737e-2 1.074625448310896e-2 9.702401188486469e-3 8.745670190578114e-3
-    7.870300201463081e-3 7.070765997566728e-3 6.341781436132138e-3 5.678301266406800e-3
-    5.075521767589875e-3 4.528880254768092e-3 4.034053502926055e-3 3.586955147377416e-3
-    3.183732126396807e-3 2.820760238261106e-3 2.494638890199226e-3 2.202185120819170e-3
-    1.940426980390457e-3 1.706596354909166e-3 1.498121320199043e-3 1.312618111469734e-3
-    1.147882791852737e-3 1.001882700574471e-3 8.727477577242620e-4 7.587616981619351e-4
-    6.583533021164340e-4 5.700876845848692e-4 4.926576998781309e-4 4.248755116954881e-4
-    3.656643730588782e-4 3.140506544000599e-4 2.691561521611832e-4 2.301907045209495e-4
-    1.964451353610050e-4 1.672845423957071e-4 1.421419405459913e-4 1.205122671770078e-4
-    1.019467517613543e-4 8.604764888752172e-5 7.246333031058834e-5 6.088372893577510e-5
-    5.103612522528556e-5 4.268126450966519e-5 3.560979204696066e-5 2.963899138313963e-5
-    2.460981059974596e-5 2.038416036211550e-5 1.684246727507448e-5 1.388146588390901e-5
-    1.141221269772062e-5 9.358305831893663e-6 7.654294239174493e-6 6.244260999039680e-6
-    5.080565738472503e-6 4.122731941640123e-6 3.336465650857209e-6 2.692792848226549e-6
-    2.167303620072204e-6 1.739492030335730e-6 1.392181452052091e-6 1.111025917275347e-6
-    8.840788365610591e-7 7.014212026685619e-7 5.548421219372242e-7 4.375652102701143e-7
-    3.440150415966961e-7 2.696210774679639e-7 2.106660608244482e-7 1.640920009170191e-7
-    1.274134847452702e-7 9.861917288239326e-8 7.608655363285443e-8 5.851099224368782e-8
-    4.484687457294664e-8 3.425894791728654e-8 2.608222921921446e-8 1.978908589767293e-8
-    1.496230016208993e-8 1.127310681076263e-8 8.463349938539391e-9 6.331038262664843e-9
-    4.718694309530052e-9 3.503991689190939e-9 2.592259132069712e-9 1.910501702952907e-9
-    1.402650293861204e-9 1.025801613337940e-9 7.472537592400395e-10 5.421782599989635e-10
-    3.917992318687232e-10 2.819749359139986e-10 2.020973213218372e-10 1.442417988492819e-10
-    1.025130932065647e-10 7.254408501746226e-11 5.111350612647692e-11 3.585556515203093e-11
-    2.504036457075770e-11 1.740858759634945e-11 1.204760093145914e-11 8.299019400671316e-12
-    5.690060279092185e-12 3.882801873704849e-12 2.636853163600463e-12 1.782020806144959e-12
-    1.198392651889391e-12 8.018962106169024e-13 5.338787542105832e-13 3.536267066955117e-13
-    2.330223668736099e-13 1.527468360683179e-13 9.959570363417834e-14 6.459134284108021e-14
-    4.166245867387627e-14 2.672539239196382e-14 1.704842174489061e-14 1.081430400740335e-14
-    6.820917102481783e-15 4.277558739658565e-15 2.667127917233276e-15 1.653419382430780e-15
-    1.019128640518185e-15 6.246394472055917e-16 3.807910690141006e-16 2.309923650565502e-16
-    1.395468199469441e-16 8.407916183684117e-17 5.065361634506200e-17 3.031779761018059e-17
-    1.802661872610815e-17 1.064692514458233e-17 6.245839936160722e-18 3.638959151735516e-18
-    2.105453646445029e-18 1.209646249792937e-18 6.900440589872697e-19 3.908067517345623e-19
-    2.197225675534314e-19 1.226237851067930e-19 6.792377087630022e-20 3.734005404470282e-20
-    2.037007975597091e-20 1.102638567682825e-20 5.921800771568551e-21 3.155088430109316e-21
-    1.667488457311315e-21 8.741049326443814e-22 4.544321648287539e-22 2.342793845915337e-22
-    1.197602785386658e-22 6.069582913613868e-23 3.049476290506648e-23 1.518673721060464e-23
-    7.495978704387454e-24 3.666638535560821e-24 1.777192072382825e-24 8.534481784115506e-25
-    4.060185168981864e-25 1.913326829244613e-25 8.930077208559435e-26 4.127541422562276e-26
-    1.889055088328947e-26 8.559745925423339e-27 3.839596863295126e-27 1.704761522237079e-27
-    7.490985329285937e-28 3.257278665212366e-28 1.401374391246076e-28 5.964563268307625e-29
-    2.511131864811742e-29 1.045603989086636e-29 4.305379954510137e-30 1.752835729171539e-30
-    7.054960731650816e-31 2.806784238250475e-31 1.103623928666893e-31 4.288117207399925e-32
-    1.646192612695227e-32 6.243056935271007e-33 2.338567692418011e-33 8.651095709668938e-34
-    3.160039265789994e-34 1.139580063762804e-34 4.056562285242506e-35 1.425152881680007e-35
-    4.940636812647680e-36 1.689856537461615e-36 5.701492045021082e-37 1.897249346926003e-37
-    6.225611111481049e-38 2.014117427280010e-38 6.423258215231387e-39 2.018902608767529e-39
-    6.252955890035010e-40 1.908029053238259e-40 5.734992150771858e-41 1.697643436009541e-41
-    4.948145699081843e-42 1.419829917265148e-42 4.009982167739190e-43 1.114484900500449e-43
-    3.047500815456660e-44 8.197143307511173e-45 2.168404624265684e-45 5.640091300273527e-46
-    1.442140997990792e-46 3.624196187303000e-47 8.949597298181976e-48 2.171137611275943e-48
-    5.173283852675768e-49 1.210436986344398e-49 2.780453054533181e-50 6.268819795757351e-51
-    1.386918400556045e-51 3.010285768483181e-52 6.408431097128535e-53 1.337756482780579e-53
-    2.737641668422103e-54
-    </PP_RHOATOM>
-</UPF>
diff --git a/examples/basic_ace/Be_snapshot0.data b/examples/basic_ace/Be_snapshot0.data
deleted file mode 100644
index 53009959..00000000
--- a/examples/basic_ace/Be_snapshot0.data
+++ /dev/null
@@ -1,14 +0,0 @@
-(written by ASE)
-
-2 atoms
-1 atom types
-
-0.0      2.2598258677677969  xlo xhi
-0.0      1.9570656971336065  ylo yhi
-0.0      3.5698785608749377  zlo zhi
-    -1.1299129338838985                       0                       0  xy xz yz
-
-Atoms # atomic
-
-     1   1      1.7528829725554222     0.32100374486468003      2.6776726423349717
-     2   1    -0.62297003867152378      1.6360626302166867     0.89220546657479227
diff --git a/examples/basic_ace/Be_snapshot0.out b/examples/basic_ace/Be_snapshot0.out
deleted file mode 100644
index 30768d6f..00000000
--- a/examples/basic_ace/Be_snapshot0.out
+++ /dev/null
@@ -1,4958 +0,0 @@
-
-     Program PWSCF v.6.6 starts on  7Sep2021 at 16:21:22 
-
-     This program is part of the open-source Quantum ESPRESSO suite
-     for quantum simulation of materials; please cite
-         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
-         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
-          URL http://www.quantum-espresso.org", 
-     in publications or presentations arising from this work. More details at
-     http://www.quantum-espresso.org/quote
-
-     Parallel version (MPI), running on     1 processors
-
-     MPI processes distributed on     1 nodes
-     Fft bands division:     nmany     =       1
-     Reading input from Be_snapshot0.pw.scf.in
-Warning: card &CELL ignored
-Warning: card / ignored
-
-     Current dimensions of program PWSCF are:
-     Max number of different atomic species (ntypx) = 10
-     Max number of k-points (npk) =  40000
-     Max angular momentum in pseudopotentials (lmaxx) =  3
-
-     Subspace diagonalization in iterative solution of the eigenvalue problem:
-     a serial algorithm will be used
-
-
-     G-vector sticks info
-     --------------------
-     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
-     Sum         199     199     85                 3669     3669     881
-
-
-
-     bravais-lattice index     =            0
-     lattice parameter (alat)  =       4.2705  a.u.
-     unit-cell volume          =     106.5443 (a.u.)^3
-     number of atoms/cell      =            2
-     number of atomic types    =            1
-     number of electrons       =         4.00
-     number of Kohn-Sham states=            4
-     kinetic-energy cutoff     =      40.0000  Ry
-     charge density cutoff     =     160.0000  Ry
-     convergence threshold     =      2.0E-02
-     mixing beta               =       0.1000
-     number of iterations used =            8  plain     mixing
-     Exchange-correlation= PBE
-                           (   1   4   3   4   0   0   0)
-
-     celldm(1)=   4.270452  celldm(2)=   0.000000  celldm(3)=   0.000000
-     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000
-
-     crystal axes: (cart. coord. in units of alat)
-               a(1) = (   1.000000   0.000000   0.000000 )  
-               a(2) = (  -0.500000   0.866025   0.000000 )  
-               a(3) = (   0.000000   0.000000   1.579714 )  
-
-     reciprocal axes: (cart. coord. in units 2 pi/alat)
-               b(1) = (  1.000000  0.577351 -0.000000 )  
-               b(2) = (  0.000000  1.154701  0.000000 )  
-               b(3) = (  0.000000 -0.000000  0.633026 )  
-
-
-     PseudoPot. # 1 for Be read from file:
-     /home/fiedlerl/tools/pslibrary/pbe/PSEUDOPOTENTIALS/Be.pbe-n-rrkjus_psl.1.0.0.UPF
-     MD5 check sum: 734a25375992c446e1da9bf329ae4716
-     Pseudo is Ultrasoft + core correction, Zval =  2.0
-     Generated using "atomic" code by A. Dal Corso v.6.6
-     Using radial grid of 1041 points,  4 beta functions with: 
-                l(1) =   0
-                l(2) =   0
-                l(3) =   1
-                l(4) =   1
-     Q(r) pseudized with 0 coefficients 
-
-
-     atomic species   valence    mass     pseudopotential
-        Be             2.00     9.01218     Be( 1.00)
-
-     No symmetry found
-
-
-                                    s                        frac. trans.
-
-      isym =  1     identity                                     
-
- cryst.   s( 1) = (     1          0          0      )
-                  (     0          1          0      )
-                  (     0          0          1      )
-
- cart.    s( 1) = (  1.0000000  0.0000000  0.0000000 )
-                  (  0.0000000  1.0000000  0.0000000 )
-                  (  0.0000000  0.0000000  1.0000000 )
-
-
-   Cartesian axes
-
-     site n.     atom                  positions (alat units)
-         1           Be  tau(   1) = (   0.7756717   0.1420480   1.1849022  )
-         2           Be  tau(   2) = (  -0.2756717   0.7239773   0.3948116  )
-
-   Crystallographic axes
-
-     site n.     atom                  positions (cryst. coord.)
-         1           Be  tau(   1) = (  0.8576831  0.1640230  0.7500739  )
-         2           Be  tau(   2) = (  0.1423170  0.8359774  0.2499260  )
-
-     number of k points=   512  Fermi-Dirac smearing, width (Ry)=  0.0019
-                       cart. coord. in units 2pi/alat
-        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0039062
-        k(    2) = (   0.0000000   0.0000000   0.0791282), wk =   0.0039062
-        k(    3) = (   0.0000000   0.0000000   0.1582565), wk =   0.0039062
-        k(    4) = (   0.0000000   0.0000000   0.2373847), wk =   0.0039062
-        k(    5) = (   0.0000000   0.0000000  -0.3165130), wk =   0.0039062
-        k(    6) = (   0.0000000   0.0000000  -0.2373847), wk =   0.0039062
-        k(    7) = (   0.0000000   0.0000000  -0.1582565), wk =   0.0039062
-        k(    8) = (   0.0000000   0.0000000  -0.0791282), wk =   0.0039062
-        k(    9) = (   0.0000000   0.1443376   0.0000000), wk =   0.0039062
-        k(   10) = (   0.0000000   0.1443376   0.0791282), wk =   0.0039062
-        k(   11) = (   0.0000000   0.1443376   0.1582565), wk =   0.0039062
-        k(   12) = (   0.0000000   0.1443376   0.2373847), wk =   0.0039062
-        k(   13) = (   0.0000000   0.1443376  -0.3165130), wk =   0.0039062
-        k(   14) = (   0.0000000   0.1443376  -0.2373847), wk =   0.0039062
-        k(   15) = (   0.0000000   0.1443376  -0.1582565), wk =   0.0039062
-        k(   16) = (   0.0000000   0.1443376  -0.0791282), wk =   0.0039062
-        k(   17) = (   0.0000000   0.2886753   0.0000000), wk =   0.0039062
-        k(   18) = (   0.0000000   0.2886753   0.0791282), wk =   0.0039062
-        k(   19) = (   0.0000000   0.2886753   0.1582565), wk =   0.0039062
-        k(   20) = (   0.0000000   0.2886753   0.2373847), wk =   0.0039062
-        k(   21) = (   0.0000000   0.2886753  -0.3165130), wk =   0.0039062
-        k(   22) = (   0.0000000   0.2886753  -0.2373847), wk =   0.0039062
-        k(   23) = (   0.0000000   0.2886753  -0.1582565), wk =   0.0039062
-        k(   24) = (   0.0000000   0.2886753  -0.0791282), wk =   0.0039062
-        k(   25) = (   0.0000000   0.4330129   0.0000000), wk =   0.0039062
-        k(   26) = (   0.0000000   0.4330129   0.0791282), wk =   0.0039062
-        k(   27) = (   0.0000000   0.4330129   0.1582565), wk =   0.0039062
-        k(   28) = (   0.0000000   0.4330129   0.2373847), wk =   0.0039062
-        k(   29) = (   0.0000000   0.4330129  -0.3165130), wk =   0.0039062
-        k(   30) = (   0.0000000   0.4330129  -0.2373847), wk =   0.0039062
-        k(   31) = (   0.0000000   0.4330129  -0.1582565), wk =   0.0039062
-        k(   32) = (   0.0000000   0.4330129  -0.0791282), wk =   0.0039062
-        k(   33) = (   0.0000000  -0.5773505   0.0000000), wk =   0.0039062
-        k(   34) = (   0.0000000  -0.5773505   0.0791282), wk =   0.0039062
-        k(   35) = (   0.0000000  -0.5773505   0.1582565), wk =   0.0039062
-        k(   36) = (   0.0000000  -0.5773505   0.2373847), wk =   0.0039062
-        k(   37) = (   0.0000000  -0.5773505  -0.3165130), wk =   0.0039062
-        k(   38) = (   0.0000000  -0.5773505  -0.2373847), wk =   0.0039062
-        k(   39) = (   0.0000000  -0.5773505  -0.1582565), wk =   0.0039062
-        k(   40) = (   0.0000000  -0.5773505  -0.0791282), wk =   0.0039062
-        k(   41) = (   0.0000000  -0.4330129   0.0000000), wk =   0.0039062
-        k(   42) = (   0.0000000  -0.4330129   0.0791282), wk =   0.0039062
-        k(   43) = (   0.0000000  -0.4330129   0.1582565), wk =   0.0039062
-        k(   44) = (   0.0000000  -0.4330129   0.2373847), wk =   0.0039062
-        k(   45) = (   0.0000000  -0.4330129  -0.3165130), wk =   0.0039062
-        k(   46) = (   0.0000000  -0.4330129  -0.2373847), wk =   0.0039062
-        k(   47) = (   0.0000000  -0.4330129  -0.1582565), wk =   0.0039062
-        k(   48) = (   0.0000000  -0.4330129  -0.0791282), wk =   0.0039062
-        k(   49) = (   0.0000000  -0.2886753   0.0000000), wk =   0.0039062
-        k(   50) = (   0.0000000  -0.2886753   0.0791282), wk =   0.0039062
-        k(   51) = (   0.0000000  -0.2886753   0.1582565), wk =   0.0039062
-        k(   52) = (   0.0000000  -0.2886753   0.2373847), wk =   0.0039062
-        k(   53) = (   0.0000000  -0.2886753  -0.3165130), wk =   0.0039062
-        k(   54) = (   0.0000000  -0.2886753  -0.2373847), wk =   0.0039062
-        k(   55) = (   0.0000000  -0.2886753  -0.1582565), wk =   0.0039062
-        k(   56) = (   0.0000000  -0.2886753  -0.0791282), wk =   0.0039062
-        k(   57) = (   0.0000000  -0.1443376   0.0000000), wk =   0.0039062
-        k(   58) = (   0.0000000  -0.1443376   0.0791282), wk =   0.0039062
-        k(   59) = (   0.0000000  -0.1443376   0.1582565), wk =   0.0039062
-        k(   60) = (   0.0000000  -0.1443376   0.2373847), wk =   0.0039062
-        k(   61) = (   0.0000000  -0.1443376  -0.3165130), wk =   0.0039062
-        k(   62) = (   0.0000000  -0.1443376  -0.2373847), wk =   0.0039062
-        k(   63) = (   0.0000000  -0.1443376  -0.1582565), wk =   0.0039062
-        k(   64) = (   0.0000000  -0.1443376  -0.0791282), wk =   0.0039062
-        k(   65) = (   0.1250000   0.0721688   0.0000000), wk =   0.0039062
-        k(   66) = (   0.1250000   0.0721688   0.0791282), wk =   0.0039062
-        k(   67) = (   0.1250000   0.0721688   0.1582565), wk =   0.0039062
-        k(   68) = (   0.1250000   0.0721688   0.2373847), wk =   0.0039062
-        k(   69) = (   0.1250000   0.0721688  -0.3165130), wk =   0.0039062
-        k(   70) = (   0.1250000   0.0721688  -0.2373847), wk =   0.0039062
-        k(   71) = (   0.1250000   0.0721688  -0.1582565), wk =   0.0039062
-        k(   72) = (   0.1250000   0.0721688  -0.0791282), wk =   0.0039062
-        k(   73) = (   0.1250000   0.2165065   0.0000000), wk =   0.0039062
-        k(   74) = (   0.1250000   0.2165065   0.0791282), wk =   0.0039062
-        k(   75) = (   0.1250000   0.2165065   0.1582565), wk =   0.0039062
-        k(   76) = (   0.1250000   0.2165065   0.2373847), wk =   0.0039062
-        k(   77) = (   0.1250000   0.2165065  -0.3165130), wk =   0.0039062
-        k(   78) = (   0.1250000   0.2165065  -0.2373847), wk =   0.0039062
-        k(   79) = (   0.1250000   0.2165065  -0.1582565), wk =   0.0039062
-        k(   80) = (   0.1250000   0.2165065  -0.0791282), wk =   0.0039062
-        k(   81) = (   0.1250000   0.3608441   0.0000000), wk =   0.0039062
-        k(   82) = (   0.1250000   0.3608441   0.0791282), wk =   0.0039062
-        k(   83) = (   0.1250000   0.3608441   0.1582565), wk =   0.0039062
-        k(   84) = (   0.1250000   0.3608441   0.2373847), wk =   0.0039062
-        k(   85) = (   0.1250000   0.3608441  -0.3165130), wk =   0.0039062
-        k(   86) = (   0.1250000   0.3608441  -0.2373847), wk =   0.0039062
-        k(   87) = (   0.1250000   0.3608441  -0.1582565), wk =   0.0039062
-        k(   88) = (   0.1250000   0.3608441  -0.0791282), wk =   0.0039062
-        k(   89) = (   0.1250000   0.5051817   0.0000000), wk =   0.0039062
-        k(   90) = (   0.1250000   0.5051817   0.0791282), wk =   0.0039062
-        k(   91) = (   0.1250000   0.5051817   0.1582565), wk =   0.0039062
-        k(   92) = (   0.1250000   0.5051817   0.2373847), wk =   0.0039062
-        k(   93) = (   0.1250000   0.5051817  -0.3165130), wk =   0.0039062
-        k(   94) = (   0.1250000   0.5051817  -0.2373847), wk =   0.0039062
-        k(   95) = (   0.1250000   0.5051817  -0.1582565), wk =   0.0039062
-        k(   96) = (   0.1250000   0.5051817  -0.0791282), wk =   0.0039062
-        k(   97) = (   0.1250000  -0.5051817   0.0000000), wk =   0.0039062
-        k(   98) = (   0.1250000  -0.5051817   0.0791282), wk =   0.0039062
-        k(   99) = (   0.1250000  -0.5051817   0.1582565), wk =   0.0039062
-        k(  100) = (   0.1250000  -0.5051817   0.2373847), wk =   0.0039062
-        k(  101) = (   0.1250000  -0.5051817  -0.3165130), wk =   0.0039062
-        k(  102) = (   0.1250000  -0.5051817  -0.2373847), wk =   0.0039062
-        k(  103) = (   0.1250000  -0.5051817  -0.1582565), wk =   0.0039062
-        k(  104) = (   0.1250000  -0.5051817  -0.0791282), wk =   0.0039062
-        k(  105) = (   0.1250000  -0.3608441   0.0000000), wk =   0.0039062
-        k(  106) = (   0.1250000  -0.3608441   0.0791282), wk =   0.0039062
-        k(  107) = (   0.1250000  -0.3608441   0.1582565), wk =   0.0039062
-        k(  108) = (   0.1250000  -0.3608441   0.2373847), wk =   0.0039062
-        k(  109) = (   0.1250000  -0.3608441  -0.3165130), wk =   0.0039062
-        k(  110) = (   0.1250000  -0.3608441  -0.2373847), wk =   0.0039062
-        k(  111) = (   0.1250000  -0.3608441  -0.1582565), wk =   0.0039062
-        k(  112) = (   0.1250000  -0.3608441  -0.0791282), wk =   0.0039062
-        k(  113) = (   0.1250000  -0.2165065   0.0000000), wk =   0.0039062
-        k(  114) = (   0.1250000  -0.2165065   0.0791282), wk =   0.0039062
-        k(  115) = (   0.1250000  -0.2165065   0.1582565), wk =   0.0039062
-        k(  116) = (   0.1250000  -0.2165065   0.2373847), wk =   0.0039062
-        k(  117) = (   0.1250000  -0.2165065  -0.3165130), wk =   0.0039062
-        k(  118) = (   0.1250000  -0.2165065  -0.2373847), wk =   0.0039062
-        k(  119) = (   0.1250000  -0.2165065  -0.1582565), wk =   0.0039062
-        k(  120) = (   0.1250000  -0.2165065  -0.0791282), wk =   0.0039062
-        k(  121) = (   0.1250000  -0.0721688   0.0000000), wk =   0.0039062
-        k(  122) = (   0.1250000  -0.0721688   0.0791282), wk =   0.0039062
-        k(  123) = (   0.1250000  -0.0721688   0.1582565), wk =   0.0039062
-        k(  124) = (   0.1250000  -0.0721688   0.2373847), wk =   0.0039062
-        k(  125) = (   0.1250000  -0.0721688  -0.3165130), wk =   0.0039062
-        k(  126) = (   0.1250000  -0.0721688  -0.2373847), wk =   0.0039062
-        k(  127) = (   0.1250000  -0.0721688  -0.1582565), wk =   0.0039062
-        k(  128) = (   0.1250000  -0.0721688  -0.0791282), wk =   0.0039062
-        k(  129) = (   0.2500000   0.1443376   0.0000000), wk =   0.0039062
-        k(  130) = (   0.2500000   0.1443376   0.0791282), wk =   0.0039062
-        k(  131) = (   0.2500000   0.1443376   0.1582565), wk =   0.0039062
-        k(  132) = (   0.2500000   0.1443376   0.2373847), wk =   0.0039062
-        k(  133) = (   0.2500000   0.1443376  -0.3165130), wk =   0.0039062
-        k(  134) = (   0.2500000   0.1443376  -0.2373847), wk =   0.0039062
-        k(  135) = (   0.2500000   0.1443376  -0.1582565), wk =   0.0039062
-        k(  136) = (   0.2500000   0.1443376  -0.0791282), wk =   0.0039062
-        k(  137) = (   0.2500000   0.2886753   0.0000000), wk =   0.0039062
-        k(  138) = (   0.2500000   0.2886753   0.0791282), wk =   0.0039062
-        k(  139) = (   0.2500000   0.2886753   0.1582565), wk =   0.0039062
-        k(  140) = (   0.2500000   0.2886753   0.2373847), wk =   0.0039062
-        k(  141) = (   0.2500000   0.2886753  -0.3165130), wk =   0.0039062
-        k(  142) = (   0.2500000   0.2886753  -0.2373847), wk =   0.0039062
-        k(  143) = (   0.2500000   0.2886753  -0.1582565), wk =   0.0039062
-        k(  144) = (   0.2500000   0.2886753  -0.0791282), wk =   0.0039062
-        k(  145) = (   0.2500000   0.4330129   0.0000000), wk =   0.0039062
-        k(  146) = (   0.2500000   0.4330129   0.0791282), wk =   0.0039062
-        k(  147) = (   0.2500000   0.4330129   0.1582565), wk =   0.0039062
-        k(  148) = (   0.2500000   0.4330129   0.2373847), wk =   0.0039062
-        k(  149) = (   0.2500000   0.4330129  -0.3165130), wk =   0.0039062
-        k(  150) = (   0.2500000   0.4330129  -0.2373847), wk =   0.0039062
-        k(  151) = (   0.2500000   0.4330129  -0.1582565), wk =   0.0039062
-        k(  152) = (   0.2500000   0.4330129  -0.0791282), wk =   0.0039062
-        k(  153) = (   0.2500000   0.5773505   0.0000000), wk =   0.0039062
-        k(  154) = (   0.2500000   0.5773505   0.0791282), wk =   0.0039062
-        k(  155) = (   0.2500000   0.5773505   0.1582565), wk =   0.0039062
-        k(  156) = (   0.2500000   0.5773505   0.2373847), wk =   0.0039062
-        k(  157) = (   0.2500000   0.5773505  -0.3165130), wk =   0.0039062
-        k(  158) = (   0.2500000   0.5773505  -0.2373847), wk =   0.0039062
-        k(  159) = (   0.2500000   0.5773505  -0.1582565), wk =   0.0039062
-        k(  160) = (   0.2500000   0.5773505  -0.0791282), wk =   0.0039062
-        k(  161) = (   0.2500000  -0.4330129   0.0000000), wk =   0.0039062
-        k(  162) = (   0.2500000  -0.4330129   0.0791282), wk =   0.0039062
-        k(  163) = (   0.2500000  -0.4330129   0.1582565), wk =   0.0039062
-        k(  164) = (   0.2500000  -0.4330129   0.2373847), wk =   0.0039062
-        k(  165) = (   0.2500000  -0.4330129  -0.3165130), wk =   0.0039062
-        k(  166) = (   0.2500000  -0.4330129  -0.2373847), wk =   0.0039062
-        k(  167) = (   0.2500000  -0.4330129  -0.1582565), wk =   0.0039062
-        k(  168) = (   0.2500000  -0.4330129  -0.0791282), wk =   0.0039062
-        k(  169) = (   0.2500000  -0.2886753   0.0000000), wk =   0.0039062
-        k(  170) = (   0.2500000  -0.2886753   0.0791282), wk =   0.0039062
-        k(  171) = (   0.2500000  -0.2886753   0.1582565), wk =   0.0039062
-        k(  172) = (   0.2500000  -0.2886753   0.2373847), wk =   0.0039062
-        k(  173) = (   0.2500000  -0.2886753  -0.3165130), wk =   0.0039062
-        k(  174) = (   0.2500000  -0.2886753  -0.2373847), wk =   0.0039062
-        k(  175) = (   0.2500000  -0.2886753  -0.1582565), wk =   0.0039062
-        k(  176) = (   0.2500000  -0.2886753  -0.0791282), wk =   0.0039062
-        k(  177) = (   0.2500000  -0.1443376   0.0000000), wk =   0.0039062
-        k(  178) = (   0.2500000  -0.1443376   0.0791282), wk =   0.0039062
-        k(  179) = (   0.2500000  -0.1443376   0.1582565), wk =   0.0039062
-        k(  180) = (   0.2500000  -0.1443376   0.2373847), wk =   0.0039062
-        k(  181) = (   0.2500000  -0.1443376  -0.3165130), wk =   0.0039062
-        k(  182) = (   0.2500000  -0.1443376  -0.2373847), wk =   0.0039062
-        k(  183) = (   0.2500000  -0.1443376  -0.1582565), wk =   0.0039062
-        k(  184) = (   0.2500000  -0.1443376  -0.0791282), wk =   0.0039062
-        k(  185) = (   0.2500000   0.0000000   0.0000000), wk =   0.0039062
-        k(  186) = (   0.2500000   0.0000000   0.0791282), wk =   0.0039062
-        k(  187) = (   0.2500000   0.0000000   0.1582565), wk =   0.0039062
-        k(  188) = (   0.2500000   0.0000000   0.2373847), wk =   0.0039062
-        k(  189) = (   0.2500000   0.0000000  -0.3165130), wk =   0.0039062
-        k(  190) = (   0.2500000   0.0000000  -0.2373847), wk =   0.0039062
-        k(  191) = (   0.2500000   0.0000000  -0.1582565), wk =   0.0039062
-        k(  192) = (   0.2500000   0.0000000  -0.0791282), wk =   0.0039062
-        k(  193) = (   0.3750000   0.2165065   0.0000000), wk =   0.0039062
-        k(  194) = (   0.3750000   0.2165065   0.0791282), wk =   0.0039062
-        k(  195) = (   0.3750000   0.2165065   0.1582565), wk =   0.0039062
-        k(  196) = (   0.3750000   0.2165065   0.2373847), wk =   0.0039062
-        k(  197) = (   0.3750000   0.2165065  -0.3165130), wk =   0.0039062
-        k(  198) = (   0.3750000   0.2165065  -0.2373847), wk =   0.0039062
-        k(  199) = (   0.3750000   0.2165065  -0.1582565), wk =   0.0039062
-        k(  200) = (   0.3750000   0.2165065  -0.0791282), wk =   0.0039062
-        k(  201) = (   0.3750000   0.3608441   0.0000000), wk =   0.0039062
-        k(  202) = (   0.3750000   0.3608441   0.0791282), wk =   0.0039062
-        k(  203) = (   0.3750000   0.3608441   0.1582565), wk =   0.0039062
-        k(  204) = (   0.3750000   0.3608441   0.2373847), wk =   0.0039062
-        k(  205) = (   0.3750000   0.3608441  -0.3165130), wk =   0.0039062
-        k(  206) = (   0.3750000   0.3608441  -0.2373847), wk =   0.0039062
-        k(  207) = (   0.3750000   0.3608441  -0.1582565), wk =   0.0039062
-        k(  208) = (   0.3750000   0.3608441  -0.0791282), wk =   0.0039062
-        k(  209) = (   0.3750000   0.5051817   0.0000000), wk =   0.0039062
-        k(  210) = (   0.3750000   0.5051817   0.0791282), wk =   0.0039062
-        k(  211) = (   0.3750000   0.5051817   0.1582565), wk =   0.0039062
-        k(  212) = (   0.3750000   0.5051817   0.2373847), wk =   0.0039062
-        k(  213) = (   0.3750000   0.5051817  -0.3165130), wk =   0.0039062
-        k(  214) = (   0.3750000   0.5051817  -0.2373847), wk =   0.0039062
-        k(  215) = (   0.3750000   0.5051817  -0.1582565), wk =   0.0039062
-        k(  216) = (   0.3750000   0.5051817  -0.0791282), wk =   0.0039062
-        k(  217) = (   0.3750000   0.6495194   0.0000000), wk =   0.0039062
-        k(  218) = (   0.3750000   0.6495194   0.0791282), wk =   0.0039062
-        k(  219) = (   0.3750000   0.6495194   0.1582565), wk =   0.0039062
-        k(  220) = (   0.3750000   0.6495194   0.2373847), wk =   0.0039062
-        k(  221) = (   0.3750000   0.6495194  -0.3165130), wk =   0.0039062
-        k(  222) = (   0.3750000   0.6495194  -0.2373847), wk =   0.0039062
-        k(  223) = (   0.3750000   0.6495194  -0.1582565), wk =   0.0039062
-        k(  224) = (   0.3750000   0.6495194  -0.0791282), wk =   0.0039062
-        k(  225) = (   0.3750000  -0.3608441   0.0000000), wk =   0.0039062
-        k(  226) = (   0.3750000  -0.3608441   0.0791282), wk =   0.0039062
-        k(  227) = (   0.3750000  -0.3608441   0.1582565), wk =   0.0039062
-        k(  228) = (   0.3750000  -0.3608441   0.2373847), wk =   0.0039062
-        k(  229) = (   0.3750000  -0.3608441  -0.3165130), wk =   0.0039062
-        k(  230) = (   0.3750000  -0.3608441  -0.2373847), wk =   0.0039062
-        k(  231) = (   0.3750000  -0.3608441  -0.1582565), wk =   0.0039062
-        k(  232) = (   0.3750000  -0.3608441  -0.0791282), wk =   0.0039062
-        k(  233) = (   0.3750000  -0.2165065   0.0000000), wk =   0.0039062
-        k(  234) = (   0.3750000  -0.2165065   0.0791282), wk =   0.0039062
-        k(  235) = (   0.3750000  -0.2165065   0.1582565), wk =   0.0039062
-        k(  236) = (   0.3750000  -0.2165065   0.2373847), wk =   0.0039062
-        k(  237) = (   0.3750000  -0.2165065  -0.3165130), wk =   0.0039062
-        k(  238) = (   0.3750000  -0.2165065  -0.2373847), wk =   0.0039062
-        k(  239) = (   0.3750000  -0.2165065  -0.1582565), wk =   0.0039062
-        k(  240) = (   0.3750000  -0.2165065  -0.0791282), wk =   0.0039062
-        k(  241) = (   0.3750000  -0.0721688   0.0000000), wk =   0.0039062
-        k(  242) = (   0.3750000  -0.0721688   0.0791282), wk =   0.0039062
-        k(  243) = (   0.3750000  -0.0721688   0.1582565), wk =   0.0039062
-        k(  244) = (   0.3750000  -0.0721688   0.2373847), wk =   0.0039062
-        k(  245) = (   0.3750000  -0.0721688  -0.3165130), wk =   0.0039062
-        k(  246) = (   0.3750000  -0.0721688  -0.2373847), wk =   0.0039062
-        k(  247) = (   0.3750000  -0.0721688  -0.1582565), wk =   0.0039062
-        k(  248) = (   0.3750000  -0.0721688  -0.0791282), wk =   0.0039062
-        k(  249) = (   0.3750000   0.0721688   0.0000000), wk =   0.0039062
-        k(  250) = (   0.3750000   0.0721688   0.0791282), wk =   0.0039062
-        k(  251) = (   0.3750000   0.0721688   0.1582565), wk =   0.0039062
-        k(  252) = (   0.3750000   0.0721688   0.2373847), wk =   0.0039062
-        k(  253) = (   0.3750000   0.0721688  -0.3165130), wk =   0.0039062
-        k(  254) = (   0.3750000   0.0721688  -0.2373847), wk =   0.0039062
-        k(  255) = (   0.3750000   0.0721688  -0.1582565), wk =   0.0039062
-        k(  256) = (   0.3750000   0.0721688  -0.0791282), wk =   0.0039062
-        k(  257) = (  -0.5000000  -0.2886753   0.0000000), wk =   0.0039062
-        k(  258) = (  -0.5000000  -0.2886753   0.0791282), wk =   0.0039062
-        k(  259) = (  -0.5000000  -0.2886753   0.1582565), wk =   0.0039062
-        k(  260) = (  -0.5000000  -0.2886753   0.2373847), wk =   0.0039062
-        k(  261) = (  -0.5000000  -0.2886753  -0.3165130), wk =   0.0039062
-        k(  262) = (  -0.5000000  -0.2886753  -0.2373847), wk =   0.0039062
-        k(  263) = (  -0.5000000  -0.2886753  -0.1582565), wk =   0.0039062
-        k(  264) = (  -0.5000000  -0.2886753  -0.0791282), wk =   0.0039062
-        k(  265) = (  -0.5000000  -0.1443376   0.0000000), wk =   0.0039062
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-        k(  273) = (  -0.5000000   0.0000000   0.0000000), wk =   0.0039062
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-        k(  275) = (  -0.5000000   0.0000000   0.1582565), wk =   0.0039062
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-        k(  277) = (  -0.5000000   0.0000000  -0.3165130), wk =   0.0039062
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-        k(  279) = (  -0.5000000   0.0000000  -0.1582565), wk =   0.0039062
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-        k(  281) = (  -0.5000000   0.1443376   0.0000000), wk =   0.0039062
-        k(  282) = (  -0.5000000   0.1443376   0.0791282), wk =   0.0039062
-        k(  283) = (  -0.5000000   0.1443376   0.1582565), wk =   0.0039062
-        k(  284) = (  -0.5000000   0.1443376   0.2373847), wk =   0.0039062
-        k(  285) = (  -0.5000000   0.1443376  -0.3165130), wk =   0.0039062
-        k(  286) = (  -0.5000000   0.1443376  -0.2373847), wk =   0.0039062
-        k(  287) = (  -0.5000000   0.1443376  -0.1582565), wk =   0.0039062
-        k(  288) = (  -0.5000000   0.1443376  -0.0791282), wk =   0.0039062
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-        k(  291) = (  -0.5000000  -0.8660258   0.1582565), wk =   0.0039062
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-        k(  299) = (  -0.5000000  -0.7216882   0.1582565), wk =   0.0039062
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-        k(  301) = (  -0.5000000  -0.7216882  -0.3165130), wk =   0.0039062
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-        k(  305) = (  -0.5000000  -0.5773505   0.0000000), wk =   0.0039062
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-        k(  313) = (  -0.5000000  -0.4330129   0.0000000), wk =   0.0039062
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-        k(  318) = (  -0.5000000  -0.4330129  -0.2373847), wk =   0.0039062
-        k(  319) = (  -0.5000000  -0.4330129  -0.1582565), wk =   0.0039062
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-        k(  324) = (  -0.3750000  -0.2165065   0.2373847), wk =   0.0039062
-        k(  325) = (  -0.3750000  -0.2165065  -0.3165130), wk =   0.0039062
-        k(  326) = (  -0.3750000  -0.2165065  -0.2373847), wk =   0.0039062
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-        k(  329) = (  -0.3750000  -0.0721688   0.0000000), wk =   0.0039062
-        k(  330) = (  -0.3750000  -0.0721688   0.0791282), wk =   0.0039062
-        k(  331) = (  -0.3750000  -0.0721688   0.1582565), wk =   0.0039062
-        k(  332) = (  -0.3750000  -0.0721688   0.2373847), wk =   0.0039062
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-        k(  334) = (  -0.3750000  -0.0721688  -0.2373847), wk =   0.0039062
-        k(  335) = (  -0.3750000  -0.0721688  -0.1582565), wk =   0.0039062
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-        k(  337) = (  -0.3750000   0.0721688   0.0000000), wk =   0.0039062
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-        k(  339) = (  -0.3750000   0.0721688   0.1582565), wk =   0.0039062
-        k(  340) = (  -0.3750000   0.0721688   0.2373847), wk =   0.0039062
-        k(  341) = (  -0.3750000   0.0721688  -0.3165130), wk =   0.0039062
-        k(  342) = (  -0.3750000   0.0721688  -0.2373847), wk =   0.0039062
-        k(  343) = (  -0.3750000   0.0721688  -0.1582565), wk =   0.0039062
-        k(  344) = (  -0.3750000   0.0721688  -0.0791282), wk =   0.0039062
-        k(  345) = (  -0.3750000   0.2165065   0.0000000), wk =   0.0039062
-        k(  346) = (  -0.3750000   0.2165065   0.0791282), wk =   0.0039062
-        k(  347) = (  -0.3750000   0.2165065   0.1582565), wk =   0.0039062
-        k(  348) = (  -0.3750000   0.2165065   0.2373847), wk =   0.0039062
-        k(  349) = (  -0.3750000   0.2165065  -0.3165130), wk =   0.0039062
-        k(  350) = (  -0.3750000   0.2165065  -0.2373847), wk =   0.0039062
-        k(  351) = (  -0.3750000   0.2165065  -0.1582565), wk =   0.0039062
-        k(  352) = (  -0.3750000   0.2165065  -0.0791282), wk =   0.0039062
-        k(  353) = (  -0.3750000  -0.7938570   0.0000000), wk =   0.0039062
-        k(  354) = (  -0.3750000  -0.7938570   0.0791282), wk =   0.0039062
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-        k(  368) = (  -0.3750000  -0.6495194  -0.0791282), wk =   0.0039062
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-        k(  373) = (  -0.3750000  -0.5051817  -0.3165130), wk =   0.0039062
-        k(  374) = (  -0.3750000  -0.5051817  -0.2373847), wk =   0.0039062
-        k(  375) = (  -0.3750000  -0.5051817  -0.1582565), wk =   0.0039062
-        k(  376) = (  -0.3750000  -0.5051817  -0.0791282), wk =   0.0039062
-        k(  377) = (  -0.3750000  -0.3608441   0.0000000), wk =   0.0039062
-        k(  378) = (  -0.3750000  -0.3608441   0.0791282), wk =   0.0039062
-        k(  379) = (  -0.3750000  -0.3608441   0.1582565), wk =   0.0039062
-        k(  380) = (  -0.3750000  -0.3608441   0.2373847), wk =   0.0039062
-        k(  381) = (  -0.3750000  -0.3608441  -0.3165130), wk =   0.0039062
-        k(  382) = (  -0.3750000  -0.3608441  -0.2373847), wk =   0.0039062
-        k(  383) = (  -0.3750000  -0.3608441  -0.1582565), wk =   0.0039062
-        k(  384) = (  -0.3750000  -0.3608441  -0.0791282), wk =   0.0039062
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-        k(  386) = (  -0.2500000  -0.1443376   0.0791282), wk =   0.0039062
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-        k(  388) = (  -0.2500000  -0.1443376   0.2373847), wk =   0.0039062
-        k(  389) = (  -0.2500000  -0.1443376  -0.3165130), wk =   0.0039062
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-        k(  392) = (  -0.2500000  -0.1443376  -0.0791282), wk =   0.0039062
-        k(  393) = (  -0.2500000   0.0000000   0.0000000), wk =   0.0039062
-        k(  394) = (  -0.2500000   0.0000000   0.0791282), wk =   0.0039062
-        k(  395) = (  -0.2500000   0.0000000   0.1582565), wk =   0.0039062
-        k(  396) = (  -0.2500000   0.0000000   0.2373847), wk =   0.0039062
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-        k(  399) = (  -0.2500000   0.0000000  -0.1582565), wk =   0.0039062
-        k(  400) = (  -0.2500000   0.0000000  -0.0791282), wk =   0.0039062
-        k(  401) = (  -0.2500000   0.1443376   0.0000000), wk =   0.0039062
-        k(  402) = (  -0.2500000   0.1443376   0.0791282), wk =   0.0039062
-        k(  403) = (  -0.2500000   0.1443376   0.1582565), wk =   0.0039062
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-        k(  407) = (  -0.2500000   0.1443376  -0.1582565), wk =   0.0039062
-        k(  408) = (  -0.2500000   0.1443376  -0.0791282), wk =   0.0039062
-        k(  409) = (  -0.2500000   0.2886753   0.0000000), wk =   0.0039062
-        k(  410) = (  -0.2500000   0.2886753   0.0791282), wk =   0.0039062
-        k(  411) = (  -0.2500000   0.2886753   0.1582565), wk =   0.0039062
-        k(  412) = (  -0.2500000   0.2886753   0.2373847), wk =   0.0039062
-        k(  413) = (  -0.2500000   0.2886753  -0.3165130), wk =   0.0039062
-        k(  414) = (  -0.2500000   0.2886753  -0.2373847), wk =   0.0039062
-        k(  415) = (  -0.2500000   0.2886753  -0.1582565), wk =   0.0039062
-        k(  416) = (  -0.2500000   0.2886753  -0.0791282), wk =   0.0039062
-        k(  417) = (  -0.2500000  -0.7216882   0.0000000), wk =   0.0039062
-        k(  418) = (  -0.2500000  -0.7216882   0.0791282), wk =   0.0039062
-        k(  419) = (  -0.2500000  -0.7216882   0.1582565), wk =   0.0039062
-        k(  420) = (  -0.2500000  -0.7216882   0.2373847), wk =   0.0039062
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-        k(  423) = (  -0.2500000  -0.7216882  -0.1582565), wk =   0.0039062
-        k(  424) = (  -0.2500000  -0.7216882  -0.0791282), wk =   0.0039062
-        k(  425) = (  -0.2500000  -0.5773505   0.0000000), wk =   0.0039062
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-        k(  428) = (  -0.2500000  -0.5773505   0.2373847), wk =   0.0039062
-        k(  429) = (  -0.2500000  -0.5773505  -0.3165130), wk =   0.0039062
-        k(  430) = (  -0.2500000  -0.5773505  -0.2373847), wk =   0.0039062
-        k(  431) = (  -0.2500000  -0.5773505  -0.1582565), wk =   0.0039062
-        k(  432) = (  -0.2500000  -0.5773505  -0.0791282), wk =   0.0039062
-        k(  433) = (  -0.2500000  -0.4330129   0.0000000), wk =   0.0039062
-        k(  434) = (  -0.2500000  -0.4330129   0.0791282), wk =   0.0039062
-        k(  435) = (  -0.2500000  -0.4330129   0.1582565), wk =   0.0039062
-        k(  436) = (  -0.2500000  -0.4330129   0.2373847), wk =   0.0039062
-        k(  437) = (  -0.2500000  -0.4330129  -0.3165130), wk =   0.0039062
-        k(  438) = (  -0.2500000  -0.4330129  -0.2373847), wk =   0.0039062
-        k(  439) = (  -0.2500000  -0.4330129  -0.1582565), wk =   0.0039062
-        k(  440) = (  -0.2500000  -0.4330129  -0.0791282), wk =   0.0039062
-        k(  441) = (  -0.2500000  -0.2886753   0.0000000), wk =   0.0039062
-        k(  442) = (  -0.2500000  -0.2886753   0.0791282), wk =   0.0039062
-        k(  443) = (  -0.2500000  -0.2886753   0.1582565), wk =   0.0039062
-        k(  444) = (  -0.2500000  -0.2886753   0.2373847), wk =   0.0039062
-        k(  445) = (  -0.2500000  -0.2886753  -0.3165130), wk =   0.0039062
-        k(  446) = (  -0.2500000  -0.2886753  -0.2373847), wk =   0.0039062
-        k(  447) = (  -0.2500000  -0.2886753  -0.1582565), wk =   0.0039062
-        k(  448) = (  -0.2500000  -0.2886753  -0.0791282), wk =   0.0039062
-        k(  449) = (  -0.1250000  -0.0721688   0.0000000), wk =   0.0039062
-        k(  450) = (  -0.1250000  -0.0721688   0.0791282), wk =   0.0039062
-        k(  451) = (  -0.1250000  -0.0721688   0.1582565), wk =   0.0039062
-        k(  452) = (  -0.1250000  -0.0721688   0.2373847), wk =   0.0039062
-        k(  453) = (  -0.1250000  -0.0721688  -0.3165130), wk =   0.0039062
-        k(  454) = (  -0.1250000  -0.0721688  -0.2373847), wk =   0.0039062
-        k(  455) = (  -0.1250000  -0.0721688  -0.1582565), wk =   0.0039062
-        k(  456) = (  -0.1250000  -0.0721688  -0.0791282), wk =   0.0039062
-        k(  457) = (  -0.1250000   0.0721688   0.0000000), wk =   0.0039062
-        k(  458) = (  -0.1250000   0.0721688   0.0791282), wk =   0.0039062
-        k(  459) = (  -0.1250000   0.0721688   0.1582565), wk =   0.0039062
-        k(  460) = (  -0.1250000   0.0721688   0.2373847), wk =   0.0039062
-        k(  461) = (  -0.1250000   0.0721688  -0.3165130), wk =   0.0039062
-        k(  462) = (  -0.1250000   0.0721688  -0.2373847), wk =   0.0039062
-        k(  463) = (  -0.1250000   0.0721688  -0.1582565), wk =   0.0039062
-        k(  464) = (  -0.1250000   0.0721688  -0.0791282), wk =   0.0039062
-        k(  465) = (  -0.1250000   0.2165065   0.0000000), wk =   0.0039062
-        k(  466) = (  -0.1250000   0.2165065   0.0791282), wk =   0.0039062
-        k(  467) = (  -0.1250000   0.2165065   0.1582565), wk =   0.0039062
-        k(  468) = (  -0.1250000   0.2165065   0.2373847), wk =   0.0039062
-        k(  469) = (  -0.1250000   0.2165065  -0.3165130), wk =   0.0039062
-        k(  470) = (  -0.1250000   0.2165065  -0.2373847), wk =   0.0039062
-        k(  471) = (  -0.1250000   0.2165065  -0.1582565), wk =   0.0039062
-        k(  472) = (  -0.1250000   0.2165065  -0.0791282), wk =   0.0039062
-        k(  473) = (  -0.1250000   0.3608441   0.0000000), wk =   0.0039062
-        k(  474) = (  -0.1250000   0.3608441   0.0791282), wk =   0.0039062
-        k(  475) = (  -0.1250000   0.3608441   0.1582565), wk =   0.0039062
-        k(  476) = (  -0.1250000   0.3608441   0.2373847), wk =   0.0039062
-        k(  477) = (  -0.1250000   0.3608441  -0.3165130), wk =   0.0039062
-        k(  478) = (  -0.1250000   0.3608441  -0.2373847), wk =   0.0039062
-        k(  479) = (  -0.1250000   0.3608441  -0.1582565), wk =   0.0039062
-        k(  480) = (  -0.1250000   0.3608441  -0.0791282), wk =   0.0039062
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-        k(  485) = (  -0.1250000  -0.6495194  -0.3165130), wk =   0.0039062
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-        k(  489) = (  -0.1250000  -0.5051817   0.0000000), wk =   0.0039062
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-        k(  491) = (  -0.1250000  -0.5051817   0.1582565), wk =   0.0039062
-        k(  492) = (  -0.1250000  -0.5051817   0.2373847), wk =   0.0039062
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-        k(  496) = (  -0.1250000  -0.5051817  -0.0791282), wk =   0.0039062
-        k(  497) = (  -0.1250000  -0.3608441   0.0000000), wk =   0.0039062
-        k(  498) = (  -0.1250000  -0.3608441   0.0791282), wk =   0.0039062
-        k(  499) = (  -0.1250000  -0.3608441   0.1582565), wk =   0.0039062
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-        k(  502) = (  -0.1250000  -0.3608441  -0.2373847), wk =   0.0039062
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-        k(  505) = (  -0.1250000  -0.2165065   0.0000000), wk =   0.0039062
-        k(  506) = (  -0.1250000  -0.2165065   0.0791282), wk =   0.0039062
-        k(  507) = (  -0.1250000  -0.2165065   0.1582565), wk =   0.0039062
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-        k(  512) = (  -0.1250000  -0.2165065  -0.0791282), wk =   0.0039062
-
-                       cryst. coord.
-        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0039062
-        k(    2) = (   0.0000000   0.0000000   0.1250000), wk =   0.0039062
-        k(    3) = (   0.0000000   0.0000000   0.2500000), wk =   0.0039062
-        k(    4) = (   0.0000000   0.0000000   0.3750000), wk =   0.0039062
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-        k(   12) = (   0.0000000   0.1250000   0.3750000), wk =   0.0039062
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-        k(   14) = (   0.0000000   0.1250000  -0.3750000), wk =   0.0039062
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-        k(   17) = (   0.0000000   0.2500000   0.0000000), wk =   0.0039062
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-        k(   52) = (   0.0000000  -0.2500000   0.3750000), wk =   0.0039062
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-        k(   65) = (   0.1250000   0.0000000   0.0000000), wk =   0.0039062
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-        k(   79) = (   0.1250000   0.1250000  -0.2500000), wk =   0.0039062
-        k(   80) = (   0.1250000   0.1250000  -0.1250000), wk =   0.0039062
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-        k(   83) = (   0.1250000   0.2500000   0.2500000), wk =   0.0039062
-        k(   84) = (   0.1250000   0.2500000   0.3750000), wk =   0.0039062
-        k(   85) = (   0.1250000   0.2500000  -0.5000000), wk =   0.0039062
-        k(   86) = (   0.1250000   0.2500000  -0.3750000), wk =   0.0039062
-        k(   87) = (   0.1250000   0.2500000  -0.2500000), wk =   0.0039062
-        k(   88) = (   0.1250000   0.2500000  -0.1250000), wk =   0.0039062
-        k(   89) = (   0.1250000   0.3750000   0.0000000), wk =   0.0039062
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-        k(   93) = (   0.1250000   0.3750000  -0.5000000), wk =   0.0039062
-        k(   94) = (   0.1250000   0.3750000  -0.3750000), wk =   0.0039062
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-        k(  100) = (   0.1250000  -0.5000000   0.3750000), wk =   0.0039062
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-        k(  427) = (  -0.2500000  -0.3750000   0.2500000), wk =   0.0039062
-        k(  428) = (  -0.2500000  -0.3750000   0.3750000), wk =   0.0039062
-        k(  429) = (  -0.2500000  -0.3750000  -0.5000000), wk =   0.0039062
-        k(  430) = (  -0.2500000  -0.3750000  -0.3750000), wk =   0.0039062
-        k(  431) = (  -0.2500000  -0.3750000  -0.2500000), wk =   0.0039062
-        k(  432) = (  -0.2500000  -0.3750000  -0.1250000), wk =   0.0039062
-        k(  433) = (  -0.2500000  -0.2500000   0.0000000), wk =   0.0039062
-        k(  434) = (  -0.2500000  -0.2500000   0.1250000), wk =   0.0039062
-        k(  435) = (  -0.2500000  -0.2500000   0.2500000), wk =   0.0039062
-        k(  436) = (  -0.2500000  -0.2500000   0.3750000), wk =   0.0039062
-        k(  437) = (  -0.2500000  -0.2500000  -0.5000000), wk =   0.0039062
-        k(  438) = (  -0.2500000  -0.2500000  -0.3750000), wk =   0.0039062
-        k(  439) = (  -0.2500000  -0.2500000  -0.2500000), wk =   0.0039062
-        k(  440) = (  -0.2500000  -0.2500000  -0.1250000), wk =   0.0039062
-        k(  441) = (  -0.2500000  -0.1250000   0.0000000), wk =   0.0039062
-        k(  442) = (  -0.2500000  -0.1250000   0.1250000), wk =   0.0039062
-        k(  443) = (  -0.2500000  -0.1250000   0.2500000), wk =   0.0039062
-        k(  444) = (  -0.2500000  -0.1250000   0.3750000), wk =   0.0039062
-        k(  445) = (  -0.2500000  -0.1250000  -0.5000000), wk =   0.0039062
-        k(  446) = (  -0.2500000  -0.1250000  -0.3750000), wk =   0.0039062
-        k(  447) = (  -0.2500000  -0.1250000  -0.2500000), wk =   0.0039062
-        k(  448) = (  -0.2500000  -0.1250000  -0.1250000), wk =   0.0039062
-        k(  449) = (  -0.1250000   0.0000000   0.0000000), wk =   0.0039062
-        k(  450) = (  -0.1250000   0.0000000   0.1250000), wk =   0.0039062
-        k(  451) = (  -0.1250000   0.0000000   0.2500000), wk =   0.0039062
-        k(  452) = (  -0.1250000   0.0000000   0.3750000), wk =   0.0039062
-        k(  453) = (  -0.1250000   0.0000000  -0.5000000), wk =   0.0039062
-        k(  454) = (  -0.1250000   0.0000000  -0.3750000), wk =   0.0039062
-        k(  455) = (  -0.1250000   0.0000000  -0.2500000), wk =   0.0039062
-        k(  456) = (  -0.1250000   0.0000000  -0.1250000), wk =   0.0039062
-        k(  457) = (  -0.1250000   0.1250000   0.0000000), wk =   0.0039062
-        k(  458) = (  -0.1250000   0.1250000   0.1250000), wk =   0.0039062
-        k(  459) = (  -0.1250000   0.1250000   0.2500000), wk =   0.0039062
-        k(  460) = (  -0.1250000   0.1250000   0.3750000), wk =   0.0039062
-        k(  461) = (  -0.1250000   0.1250000  -0.5000000), wk =   0.0039062
-        k(  462) = (  -0.1250000   0.1250000  -0.3750000), wk =   0.0039062
-        k(  463) = (  -0.1250000   0.1250000  -0.2500000), wk =   0.0039062
-        k(  464) = (  -0.1250000   0.1250000  -0.1250000), wk =   0.0039062
-        k(  465) = (  -0.1250000   0.2500000   0.0000000), wk =   0.0039062
-        k(  466) = (  -0.1250000   0.2500000   0.1250000), wk =   0.0039062
-        k(  467) = (  -0.1250000   0.2500000   0.2500000), wk =   0.0039062
-        k(  468) = (  -0.1250000   0.2500000   0.3750000), wk =   0.0039062
-        k(  469) = (  -0.1250000   0.2500000  -0.5000000), wk =   0.0039062
-        k(  470) = (  -0.1250000   0.2500000  -0.3750000), wk =   0.0039062
-        k(  471) = (  -0.1250000   0.2500000  -0.2500000), wk =   0.0039062
-        k(  472) = (  -0.1250000   0.2500000  -0.1250000), wk =   0.0039062
-        k(  473) = (  -0.1250000   0.3750000   0.0000000), wk =   0.0039062
-        k(  474) = (  -0.1250000   0.3750000   0.1250000), wk =   0.0039062
-        k(  475) = (  -0.1250000   0.3750000   0.2500000), wk =   0.0039062
-        k(  476) = (  -0.1250000   0.3750000   0.3750000), wk =   0.0039062
-        k(  477) = (  -0.1250000   0.3750000  -0.5000000), wk =   0.0039062
-        k(  478) = (  -0.1250000   0.3750000  -0.3750000), wk =   0.0039062
-        k(  479) = (  -0.1250000   0.3750000  -0.2500000), wk =   0.0039062
-        k(  480) = (  -0.1250000   0.3750000  -0.1250000), wk =   0.0039062
-        k(  481) = (  -0.1250000  -0.5000000   0.0000000), wk =   0.0039062
-        k(  482) = (  -0.1250000  -0.5000000   0.1250000), wk =   0.0039062
-        k(  483) = (  -0.1250000  -0.5000000   0.2500000), wk =   0.0039062
-        k(  484) = (  -0.1250000  -0.5000000   0.3750000), wk =   0.0039062
-        k(  485) = (  -0.1250000  -0.5000000  -0.5000000), wk =   0.0039062
-        k(  486) = (  -0.1250000  -0.5000000  -0.3750000), wk =   0.0039062
-        k(  487) = (  -0.1250000  -0.5000000  -0.2500000), wk =   0.0039062
-        k(  488) = (  -0.1250000  -0.5000000  -0.1250000), wk =   0.0039062
-        k(  489) = (  -0.1250000  -0.3750000   0.0000000), wk =   0.0039062
-        k(  490) = (  -0.1250000  -0.3750000   0.1250000), wk =   0.0039062
-        k(  491) = (  -0.1250000  -0.3750000   0.2500000), wk =   0.0039062
-        k(  492) = (  -0.1250000  -0.3750000   0.3750000), wk =   0.0039062
-        k(  493) = (  -0.1250000  -0.3750000  -0.5000000), wk =   0.0039062
-        k(  494) = (  -0.1250000  -0.3750000  -0.3750000), wk =   0.0039062
-        k(  495) = (  -0.1250000  -0.3750000  -0.2500000), wk =   0.0039062
-        k(  496) = (  -0.1250000  -0.3750000  -0.1250000), wk =   0.0039062
-        k(  497) = (  -0.1250000  -0.2500000   0.0000000), wk =   0.0039062
-        k(  498) = (  -0.1250000  -0.2500000   0.1250000), wk =   0.0039062
-        k(  499) = (  -0.1250000  -0.2500000   0.2500000), wk =   0.0039062
-        k(  500) = (  -0.1250000  -0.2500000   0.3750000), wk =   0.0039062
-        k(  501) = (  -0.1250000  -0.2500000  -0.5000000), wk =   0.0039062
-        k(  502) = (  -0.1250000  -0.2500000  -0.3750000), wk =   0.0039062
-        k(  503) = (  -0.1250000  -0.2500000  -0.2500000), wk =   0.0039062
-        k(  504) = (  -0.1250000  -0.2500000  -0.1250000), wk =   0.0039062
-        k(  505) = (  -0.1250000  -0.1250000   0.0000000), wk =   0.0039062
-        k(  506) = (  -0.1250000  -0.1250000   0.1250000), wk =   0.0039062
-        k(  507) = (  -0.1250000  -0.1250000   0.2500000), wk =   0.0039062
-        k(  508) = (  -0.1250000  -0.1250000   0.3750000), wk =   0.0039062
-        k(  509) = (  -0.1250000  -0.1250000  -0.5000000), wk =   0.0039062
-        k(  510) = (  -0.1250000  -0.1250000  -0.3750000), wk =   0.0039062
-        k(  511) = (  -0.1250000  -0.1250000  -0.2500000), wk =   0.0039062
-        k(  512) = (  -0.1250000  -0.1250000  -0.1250000), wk =   0.0039062
-
-     Dense  grid:     3669 G-vectors     FFT dimensions: (  18,  18,  27)
-
-     Dynamical RAM for                 wfc:       0.03 MB
-
-     Dynamical RAM for     wfc (w. buffer):      14.25 MB
-
-     Dynamical RAM for           str. fact:       0.06 MB
-
-     Dynamical RAM for           local pot:       0.00 MB
-
-     Dynamical RAM for          nlocal pot:       0.11 MB
-
-     Dynamical RAM for                qrad:       0.29 MB
-
-     Dynamical RAM for          rho,v,vnew:       0.37 MB
-
-     Dynamical RAM for               rhoin:       0.12 MB
-
-     Dynamical RAM for            rho*nmix:       0.90 MB
-
-     Dynamical RAM for           G-vectors:       0.24 MB
-
-     Dynamical RAM for          h,s,v(r/c):       0.00 MB
-
-     Dynamical RAM for          <psi|beta>:       0.00 MB
-
-     Dynamical RAM for                 psi:       0.06 MB
-
-     Dynamical RAM for                hpsi:       0.06 MB
-
-     Dynamical RAM for                spsi:       0.06 MB
-
-     Dynamical RAM for      wfcinit/wfcrot:       0.11 MB
-
-     Dynamical RAM for           addusdens:       2.52 MB
-
-     Dynamical RAM for          addusforce:       2.66 MB
-
-     Dynamical RAM for         addusstress:       2.80 MB
-
-     Estimated static dynamical RAM per process >      16.77 MB
-
-     Estimated max dynamical RAM per process >      19.57 MB
-
-     Initial potential from superposition of free atoms
-
-     starting charge    3.99969, renormalised to    4.00000
-     Starting wfcs are    8 randomized atomic wfcs
-
-     total cpu time spent up to now is        4.1 secs
-
-     Self-consistent Calculation
-
-     iteration #  1     ecut=    40.00 Ry     beta= 0.10
-     Davidson diagonalization with overlap
-     ethr =  1.00E-02,  avg # of iterations =  3.1
-
-     Threshold (ethr) on eigenvalues was too large:
-     Diagonalizing with lowered threshold
-
-     Davidson diagonalization with overlap
-     c_bands:  1 eigenvalues not converged
-     c_bands:  1 eigenvalues not converged
-     c_bands:  1 eigenvalues not converged
-     ethr =  3.73E-05,  avg # of iterations =  7.9
-
-     total cpu time spent up to now is       25.4 secs
-
-     End of self-consistent calculation
-
-          k = 0.0000 0.0000 0.0000 (   463 PWs)   bands (ev):
-
-    -3.2747   3.5850   9.1532  23.7364
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000 0.0000 0.0791 (   451 PWs)   bands (ev):
-
-    -3.1398   2.8507  10.2012  23.8653
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000 0.0000 0.1583 (   464 PWs)   bands (ev):
-
-    -2.7360   1.4496  12.5361  24.2276
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000 0.0000 0.2374 (   482 PWs)   bands (ev):
-
-    -2.0633   0.0627  15.4469  22.0511
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000 0.0000-0.3165 (   482 PWs)   bands (ev):
-
-    -1.1275  -1.1233  18.6784  18.6875
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000 0.0000-0.2374 (   482 PWs)   bands (ev):
-
-    -2.0633   0.0627  15.4470  22.0505
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000 0.0000-0.1583 (   464 PWs)   bands (ev):
-
-    -2.7359   1.4496  12.5366  24.2295
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000 0.0000-0.0791 (   451 PWs)   bands (ev):
-
-    -3.1399   2.8507  10.2013  23.8662
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000 0.1443 0.0000 (   447 PWs)   bands (ev):
-
-    -2.8247   4.1758   9.2806  21.0198
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000 0.1443 0.0791 (   455 PWs)   bands (ev):
-
-    -2.6897   3.3911  10.3728  21.1355
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000 0.1443 0.1583 (   461 PWs)   bands (ev):
-
-    -2.2843   1.9426  12.7350  21.4596
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000 0.1443 0.2374 (   465 PWs)   bands (ev):
-
-    -1.6087   0.5330  15.6200  21.3595
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000 0.1443-0.3165 (   468 PWs)   bands (ev):
-
-    -0.6678  -0.6635  18.7320  18.7406
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000 0.1443-0.2374 (   465 PWs)   bands (ev):
-
-    -1.6087   0.5330  15.6195  21.3611
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000 0.1443-0.1583 (   461 PWs)   bands (ev):
-
-    -2.2843   1.9426  12.7343  21.4577
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000 0.1443-0.0791 (   455 PWs)   bands (ev):
-
-    -2.6897   3.3911  10.3727  21.1369
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000 0.2887 0.0000 (   449 PWs)   bands (ev):
-
-    -1.4730   5.9357   9.3746  16.2027
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000 0.2887 0.0791 (   454 PWs)   bands (ev):
-
-    -1.3378   4.9505  10.6020  16.3575
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000 0.2887 0.1583 (   457 PWs)   bands (ev):
-
-    -0.9320   3.3675  12.8428  16.7978
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000 0.2887 0.2374 (   455 PWs)   bands (ev):
-
-    -0.2546   1.9107  15.1010  17.3126
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000 0.2887-0.3165 (   454 PWs)   bands (ev):
-
-     0.6927   0.6972  16.7596  16.7659
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000 0.2887-0.2374 (   455 PWs)   bands (ev):
-
-    -0.2546   1.9107  15.0980  17.3191
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000 0.2887-0.1583 (   457 PWs)   bands (ev):
-
-    -0.9321   3.3675  12.8411  16.8001
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000 0.2887-0.0791 (   454 PWs)   bands (ev):
-
-    -1.3379   4.9506  10.6017  16.3579
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000 0.4330 0.0000 (   452 PWs)   bands (ev):
-
-     0.7541   7.6709   8.7925  14.1894
-
-     occupation numbers 
-     1.0000   1.0000   0.1271   0.0000
-
-          k = 0.0000 0.4330 0.0791 (   455 PWs)   bands (ev):
-
-     0.8839   6.6801   9.5426  14.4961
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000 0.4330 0.1583 (   453 PWs)   bands (ev):
-
-     1.2736   5.2651  10.4207  14.3711
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000 0.4330 0.2374 (   451 PWs)   bands (ev):
-
-     1.9185   3.9418  11.2728  13.3292
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000 0.4330-0.3165 (   446 PWs)   bands (ev):
-
-     2.8114   2.8157  12.2293  12.2339
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000 0.4330-0.2374 (   451 PWs)   bands (ev):
-
-     1.9186   3.9419  11.2719  13.3297
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000 0.4330-0.1583 (   453 PWs)   bands (ev):
-
-     1.2736   5.2653  10.4206  14.3713
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000 0.4330-0.0791 (   455 PWs)   bands (ev):
-
-     0.8840   6.6805   9.5407  14.4961
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000-0.5774 0.0000 (   452 PWs)   bands (ev):
-
-     3.0735   4.9758  11.6256  14.7435
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000-0.5774 0.0791 (   458 PWs)   bands (ev):
-
-     3.1858   4.9784  11.2593  12.6794
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000-0.5774 0.1583 (   454 PWs)   bands (ev):
-
-     3.5060   4.9547  10.5183  11.0772
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000-0.5774 0.2374 (   446 PWs)   bands (ev):
-
-     3.9735   4.8118   9.8798  10.0243
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000-0.5774-0.3165 (   456 PWs)   bands (ev):
-
-     4.4630   4.4650   9.6446   9.6453
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000-0.5774-0.2374 (   446 PWs)   bands (ev):
-
-     3.9735   4.8118   9.8800  10.0246
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000-0.5774-0.1583 (   454 PWs)   bands (ev):
-
-     3.5060   4.9547  10.5170  11.0773
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000-0.5774-0.0791 (   458 PWs)   bands (ev):
-
-     3.1859   4.9784  11.2595  12.6791
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000-0.4330 0.0000 (   452 PWs)   bands (ev):
-
-     0.7542   7.6709   8.7927  14.1891
-
-     occupation numbers 
-     1.0000   1.0000   0.1261   0.0000
-
-          k = 0.0000-0.4330 0.0791 (   455 PWs)   bands (ev):
-
-     0.8839   6.6805   9.5415  14.4965
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000-0.4330 0.1583 (   453 PWs)   bands (ev):
-
-     1.2730   5.2648  10.4194  14.3720
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000-0.4330 0.2374 (   451 PWs)   bands (ev):
-
-     1.9189   3.9419  11.2719  13.3288
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000-0.4330-0.3165 (   446 PWs)   bands (ev):
-
-     2.8114   2.8158  12.2288  12.2338
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000-0.4330-0.2374 (   451 PWs)   bands (ev):
-
-     1.9185   3.9418  11.2727  13.3290
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000-0.4330-0.1583 (   453 PWs)   bands (ev):
-
-     1.2734   5.2646  10.4204  14.3697
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000-0.4330-0.0791 (   455 PWs)   bands (ev):
-
-     0.8838   6.6801   9.5424  14.4965
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000-0.2887 0.0000 (   449 PWs)   bands (ev):
-
-    -1.4730   5.9357   9.3749  16.2028
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000-0.2887 0.0791 (   454 PWs)   bands (ev):
-
-    -1.3378   4.9506  10.6012  16.3580
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000-0.2887 0.1583 (   457 PWs)   bands (ev):
-
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-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000-0.2887 0.2374 (   455 PWs)   bands (ev):
-
-    -0.2546   1.9107  15.0981  17.3178
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000-0.2887-0.3165 (   454 PWs)   bands (ev):
-
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-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000-0.2887-0.2374 (   455 PWs)   bands (ev):
-
-    -0.2546   1.9107  15.1008  17.3141
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000-0.2887-0.1583 (   457 PWs)   bands (ev):
-
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-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000-0.2887-0.0791 (   454 PWs)   bands (ev):
-
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-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000-0.1443 0.0000 (   447 PWs)   bands (ev):
-
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-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000-0.1443 0.0791 (   455 PWs)   bands (ev):
-
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-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000-0.1443 0.1583 (   461 PWs)   bands (ev):
-
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-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000-0.1443 0.2374 (   465 PWs)   bands (ev):
-
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-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000-0.1443-0.3165 (   468 PWs)   bands (ev):
-
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-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000-0.1443-0.2374 (   465 PWs)   bands (ev):
-
-    -1.6087   0.5330  15.6198  21.3540
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000-0.1443-0.1583 (   461 PWs)   bands (ev):
-
-    -2.2843   1.9426  12.7348  21.4544
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.0000-0.1443-0.0791 (   455 PWs)   bands (ev):
-
-    -2.6896   3.3911  10.3729  21.1359
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250 0.0722 0.0000 (   447 PWs)   bands (ev):
-
-    -2.8241   4.1730   9.2961  21.0124
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250 0.0722 0.0791 (   455 PWs)   bands (ev):
-
-    -2.6889   3.3911  10.3839  21.1457
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250 0.0722 0.1583 (   461 PWs)   bands (ev):
-
-    -2.2830   1.9448  12.7360  21.3924
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250 0.0722 0.2374 (   465 PWs)   bands (ev):
-
-    -1.6071   0.5358  15.6026  21.1322
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250 0.0722-0.3165 (   468 PWs)   bands (ev):
-
-    -0.6653  -0.6611  18.6650  18.6715
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250 0.0722-0.2374 (   465 PWs)   bands (ev):
-
-    -1.6071   0.5358  15.6031  21.1302
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250 0.0722-0.1583 (   461 PWs)   bands (ev):
-
-    -2.2830   1.9448  12.7360  21.3948
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250 0.0722-0.0791 (   455 PWs)   bands (ev):
-
-    -2.6889   3.3910  10.3830  21.1240
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250 0.2165 0.0000 (   453 PWs)   bands (ev):
-
-    -1.9201   5.3422   9.5148  17.7919
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250 0.2165 0.0791 (   458 PWs)   bands (ev):
-
-    -1.7842   4.4482  10.6935  17.9120
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250 0.2165 0.1583 (   457 PWs)   bands (ev):
-
-    -1.3769   2.9150  13.0598  18.2355
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250 0.2165 0.2374 (   458 PWs)   bands (ev):
-
-    -0.6963   1.4704  15.7826  18.6522
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250 0.2165-0.3165 (   458 PWs)   bands (ev):
-
-     0.2534   0.2579  18.2137  18.2188
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250 0.2165-0.2374 (   458 PWs)   bands (ev):
-
-    -0.6957   1.4708  15.7833  18.6522
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250 0.2165-0.1583 (   457 PWs)   bands (ev):
-
-    -1.3769   2.9150  13.0598  18.2358
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250 0.2165-0.0791 (   458 PWs)   bands (ev):
-
-    -1.7842   4.4481  10.6935  17.9081
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250 0.3608 0.0000 (   458 PWs)   bands (ev):
-
-    -0.1127   7.6528   9.2248  13.9475
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250 0.3608 0.0791 (   455 PWs)   bands (ev):
-
-     0.0226   6.3627  10.5908  14.1971
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250 0.3608 0.1583 (   455 PWs)   bands (ev):
-
-     0.4264   4.7069  12.2912  15.0249
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250 0.3608 0.2374 (   456 PWs)   bands (ev):
-
-     1.0999   3.2492  13.5379  15.4381
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250 0.3608-0.3165 (   452 PWs)   bands (ev):
-
-     2.0398   2.0443  14.5442  14.5507
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250 0.3608-0.2374 (   456 PWs)   bands (ev):
-
-     1.0999   3.2493  13.5367  15.4387
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250 0.3608-0.1583 (   455 PWs)   bands (ev):
-
-     0.4264   4.7070  12.2891  15.0264
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250 0.3608-0.0791 (   455 PWs)   bands (ev):
-
-     0.0219   6.3627  10.5896  14.2027
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250 0.5052 0.0000 (   454 PWs)   bands (ev):
-
-     2.5013   6.4253  10.8976  13.5103
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250 0.5052 0.0791 (   455 PWs)   bands (ev):
-
-     2.6250   6.3031  10.4458  14.0204
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250 0.5052 0.1583 (   456 PWs)   bands (ev):
-
-     2.9890   5.8772   9.9388  12.5219
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250 0.5052 0.2374 (   456 PWs)   bands (ev):
-
-     3.5713   5.1548   9.9450  11.3249
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250 0.5052-0.3165 (   460 PWs)   bands (ev):
-
-     4.3241   4.3277  10.4424  10.4457
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250 0.5052-0.2374 (   456 PWs)   bands (ev):
-
-     3.5718   5.1549   9.9443  11.3252
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250 0.5052-0.1583 (   456 PWs)   bands (ev):
-
-     2.9890   5.8773   9.9377  12.5216
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250 0.5052-0.0791 (   455 PWs)   bands (ev):
-
-     2.6250   6.3028  10.4444  13.9967
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250-0.5052 0.0000 (   454 PWs)   bands (ev):
-
-     2.4925   6.4353  10.9580  13.1570
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250-0.5052 0.0791 (   455 PWs)   bands (ev):
-
-     2.6139   6.3146  10.4105  13.8855
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250-0.5052 0.1583 (   456 PWs)   bands (ev):
-
-     2.9719   5.8810   9.8704  12.6985
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250-0.5052 0.2374 (   456 PWs)   bands (ev):
-
-     3.5473   5.1388   9.9210  11.4421
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250-0.5052-0.3165 (   460 PWs)   bands (ev):
-
-     4.2981   4.3017  10.4876  10.4912
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250-0.5052-0.2374 (   456 PWs)   bands (ev):
-
-     3.5478   5.1391   9.9208  11.4428
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250-0.5052-0.1583 (   456 PWs)   bands (ev):
-
-     2.9713   5.8808   9.8700  12.6957
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250-0.5052-0.0791 (   455 PWs)   bands (ev):
-
-     2.6139   6.3145  10.4105  13.8917
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250-0.3608 0.0000 (   458 PWs)   bands (ev):
-
-    -0.1190   7.6907   9.1608  13.7723
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250-0.3608 0.0791 (   455 PWs)   bands (ev):
-
-     0.0145   6.3519  10.5818  14.0573
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250-0.3608 0.1583 (   455 PWs)   bands (ev):
-
-     0.4131   4.6792  12.2973  15.0386
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250-0.3608 0.2374 (   456 PWs)   bands (ev):
-
-     1.0799   3.2188  13.5627  15.6812
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250-0.3608-0.3165 (   452 PWs)   bands (ev):
-
-     2.0134   2.0179  14.6380  14.6430
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250-0.3608-0.2374 (   456 PWs)   bands (ev):
-
-     1.0799   3.2187  13.5640  15.6777
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250-0.3608-0.1583 (   455 PWs)   bands (ev):
-
-     0.4135   4.6794  12.2999  15.0355
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250-0.3608-0.0791 (   455 PWs)   bands (ev):
-
-     0.0144   6.3517  10.5825  14.0544
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250-0.2165 0.0000 (   453 PWs)   bands (ev):
-
-    -1.9240   5.3616   9.4233  19.1427
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250-0.2165 0.0791 (   458 PWs)   bands (ev):
-
-    -1.7892   4.4465  10.6324  19.2392
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250-0.2165 0.1583 (   457 PWs)   bands (ev):
-
-    -1.3842   2.8997  13.0452  18.4996
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250-0.2165 0.2374 (   458 PWs)   bands (ev):
-
-    -0.7078   1.4528  15.8633  19.1014
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250-0.2165-0.3165 (   458 PWs)   bands (ev):
-
-     0.2375   0.2419  18.6155  18.6215
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250-0.2165-0.2374 (   458 PWs)   bands (ev):
-
-    -0.7077   1.4527  15.8624  19.0795
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250-0.2165-0.1583 (   457 PWs)   bands (ev):
-
-    -1.3843   2.8999  13.0454  18.4988
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250-0.2165-0.0791 (   458 PWs)   bands (ev):
-
-    -1.7894   4.4464  10.6325  18.0888
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250-0.0722 0.0000 (   447 PWs)   bands (ev):
-
-    -2.8252   4.1790   9.2623  21.0429
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250-0.0722 0.0791 (   455 PWs)   bands (ev):
-
-    -2.6903   3.3912  10.3608  21.1848
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250-0.0722 0.1583 (   461 PWs)   bands (ev):
-
-    -2.2856   1.9401  12.7316  21.5903
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250-0.0722 0.2374 (   465 PWs)   bands (ev):
-
-    -1.6108   0.5299  15.6384  21.7665
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250-0.0722-0.3165 (   468 PWs)   bands (ev):
-
-    -0.6702  -0.6657  18.8141  18.8213
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250-0.0722-0.2374 (   465 PWs)   bands (ev):
-
-    -1.6109   0.5299  15.6386  21.7644
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250-0.0722-0.1583 (   461 PWs)   bands (ev):
-
-    -2.2856   1.9401  12.7328  21.5807
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.1250-0.0722-0.0791 (   455 PWs)   bands (ev):
-
-    -2.6905   3.3912  10.3614  21.1932
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500 0.1443 0.0000 (   449 PWs)   bands (ev):
-
-    -1.4720   5.9206   9.4775  15.9765
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500 0.1443 0.0791 (   454 PWs)   bands (ev):
-
-    -1.3358   4.9563  10.6744  16.1181
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500 0.1443 0.1583 (   457 PWs)   bands (ev):
-
-    -0.9275   3.3833  12.8714  16.5188
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500 0.1443 0.2374 (   455 PWs)   bands (ev):
-
-    -0.2461   1.9266  15.0367  16.9664
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500 0.1443-0.3165 (   454 PWs)   bands (ev):
-
-     0.7054   0.7098  16.5306  16.5373
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500 0.1443-0.2374 (   455 PWs)   bands (ev):
-
-    -0.2461   1.9266  15.0404  16.9607
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500 0.1443-0.1583 (   457 PWs)   bands (ev):
-
-    -0.9275   3.3832  12.8728  16.5139
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500 0.1443-0.0791 (   454 PWs)   bands (ev):
-
-    -1.3358   4.9562  10.6755  16.1175
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500 0.2887 0.0000 (   458 PWs)   bands (ev):
-
-    -0.1141   7.6352   9.3672  13.6964
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500 0.2887 0.0791 (   455 PWs)   bands (ev):
-
-     0.0218   6.3858  10.6770  13.9499
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500 0.2887 0.1583 (   455 PWs)   bands (ev):
-
-     0.4292   4.7332  12.3033  14.8329
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500 0.2887 0.2374 (   456 PWs)   bands (ev):
-
-     1.1076   3.2700  13.4473  15.2434
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500 0.2887-0.3165 (   452 PWs)   bands (ev):
-
-     2.0540   2.0586  14.3846  14.3906
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500 0.2887-0.2374 (   456 PWs)   bands (ev):
-
-     1.1076   3.2699  13.4487  15.2412
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500 0.2887-0.1583 (   455 PWs)   bands (ev):
-
-     0.4293   4.7331  12.3051  14.8322
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500 0.2887-0.0791 (   455 PWs)   bands (ev):
-
-     0.0219   6.3856  10.6784  13.9500
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500 0.4330 0.0000 (   454 PWs)   bands (ev):
-
-     2.1593   8.9443  10.1445  10.4036
-
-     occupation numbers 
-     1.0000   0.0004   0.0000   0.0000
-
-          k = 0.2500 0.4330 0.0791 (   455 PWs)   bands (ev):
-
-     2.2921   7.9926  10.2333  11.2524
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500 0.4330 0.1583 (   451 PWs)   bands (ev):
-
-     2.6866   6.6153  10.5026  12.1372
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500 0.4330 0.2374 (   455 PWs)   bands (ev):
-
-     3.3352   5.3300  10.9525  12.1202
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500 0.4330-0.3165 (   446 PWs)   bands (ev):
-
-     4.2212   4.2256  11.5404  11.5437
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500 0.4330-0.2374 (   455 PWs)   bands (ev):
-
-     3.3352   5.3299  10.9526  12.1201
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500 0.4330-0.1583 (   451 PWs)   bands (ev):
-
-     2.6861   6.6153  10.5037  12.1374
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500 0.4330-0.0791 (   455 PWs)   bands (ev):
-
-     2.2922   7.9925  10.2339  11.2526
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500 0.5774 0.0000 (   460 PWs)   bands (ev):
-
-     4.7412   6.2180   9.2623  13.3229
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500 0.5774 0.0791 (   458 PWs)   bands (ev):
-
-     4.8732   6.2340   9.1447  13.3457
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500 0.5774 0.1583 (   449 PWs)   bands (ev):
-
-     5.2425   6.2725   8.9003  11.6779
-
-     occupation numbers 
-     1.0000   1.0000   0.0022   0.0000
-
-          k = 0.2500 0.5774 0.2374 (   454 PWs)   bands (ev):
-
-     5.7412   6.2842   8.7956  10.1769
-
-     occupation numbers 
-     1.0000   1.0000   0.1143   0.0000
-
-          k = 0.2500 0.5774-0.3165 (   456 PWs)   bands (ev):
-
-     6.1413   6.1425   9.1610   9.1641
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500 0.5774-0.2374 (   454 PWs)   bands (ev):
-
-     5.7411   6.2842   8.7955  10.1769
-
-     occupation numbers 
-     1.0000   1.0000   0.1149   0.0000
-
-          k = 0.2500 0.5774-0.1583 (   449 PWs)   bands (ev):
-
-     5.2422   6.2722   8.9027  11.6783
-
-     occupation numbers 
-     1.0000   1.0000   0.0020   0.0000
-
-          k = 0.2500 0.5774-0.0791 (   458 PWs)   bands (ev):
-
-     4.8730   6.2340   9.1444  13.3458
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500-0.4330 0.0000 (   454 PWs)   bands (ev):
-
-     2.1591   8.8275   9.9301  10.5570
-
-     occupation numbers 
-     1.0000   0.0359   0.0000   0.0000
-
-          k = 0.2500-0.4330 0.0791 (   455 PWs)   bands (ev):
-
-     2.2838   7.8821  10.0525  11.4550
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500-0.4330 0.1583 (   451 PWs)   bands (ev):
-
-     2.6579   6.4941  10.4237  12.5278
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500-0.4330 0.2374 (   455 PWs)   bands (ev):
-
-     3.2772   5.2171  11.0316  12.5923
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500-0.4330-0.3165 (   446 PWs)   bands (ev):
-
-     4.1326   4.1368  11.8240  11.8285
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500-0.4330-0.2374 (   455 PWs)   bands (ev):
-
-     3.2773   5.2171  11.0330  12.5925
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500-0.4330-0.1583 (   451 PWs)   bands (ev):
-
-     2.6579   6.4940  10.4234  12.5270
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500-0.4330-0.0791 (   455 PWs)   bands (ev):
-
-     2.2838   7.8820  10.0519  11.4557
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500-0.2887 0.0000 (   458 PWs)   bands (ev):
-
-    -0.1169   7.7114   9.0188  13.9974
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500-0.2887 0.0791 (   455 PWs)   bands (ev):
-
-     0.0152   6.3244  10.5053  14.2741
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500-0.2887 0.1583 (   455 PWs)   bands (ev):
-
-     0.4104   4.6498  12.3035  15.1712
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500-0.2887 0.2374 (   456 PWs)   bands (ev):
-
-     1.0713   3.1957  13.6808  15.9422
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500-0.2887-0.3165 (   452 PWs)   bands (ev):
-
-     1.9974   2.0019  14.8373  14.8421
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500-0.2887-0.2374 (   456 PWs)   bands (ev):
-
-     1.0714   3.1957  13.6799  15.9439
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500-0.2887-0.1583 (   455 PWs)   bands (ev):
-
-     0.4104   4.6499  12.3026  15.2079
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500-0.2887-0.0791 (   455 PWs)   bands (ev):
-
-     0.0151   6.3244  10.5045  14.2745
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500-0.1443 0.0000 (   449 PWs)   bands (ev):
-
-    -1.4742   5.9529   9.2647  16.4667
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500-0.1443 0.0791 (   454 PWs)   bands (ev):
-
-    -1.3402   4.9435  10.5251  16.6289
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500-0.1443 0.1583 (   457 PWs)   bands (ev):
-
-    -0.9371   3.3496  12.8150  17.1375
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500-0.1443 0.2374 (   455 PWs)   bands (ev):
-
-    -0.2641   1.8928  15.1839  17.8334
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500-0.1443-0.3165 (   454 PWs)   bands (ev):
-
-     0.6785   0.6829  17.0666  17.0728
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500-0.1443-0.2374 (   455 PWs)   bands (ev):
-
-    -0.2641   1.8927  15.1817  17.8412
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500-0.1443-0.1583 (   457 PWs)   bands (ev):
-
-    -0.9371   3.3496  12.8145  17.1391
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500-0.1443-0.0791 (   454 PWs)   bands (ev):
-
-    -1.3402   4.9435  10.5255  16.6296
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500 0.0000 0.0000 (   453 PWs)   bands (ev):
-
-    -1.9223   5.3525   9.4649  17.9109
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500 0.0000 0.0791 (   458 PWs)   bands (ev):
-
-    -1.7870   4.4473  10.6598  18.0415
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500 0.0000 0.1583 (   457 PWs)   bands (ev):
-
-    -1.3808   2.9068  13.0515  18.3902
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500 0.0000 0.2374 (   458 PWs)   bands (ev):
-
-    -0.7022   1.4611  15.8213  18.8935
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500 0.0000-0.3165 (   458 PWs)   bands (ev):
-
-     0.2449   0.2493  18.4250  18.4298
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500 0.0000-0.2374 (   458 PWs)   bands (ev):
-
-    -0.7022   1.4613  15.8244  18.9134
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500 0.0000-0.1583 (   457 PWs)   bands (ev):
-
-    -1.3807   2.9067  13.0524  18.3935
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.2500 0.0000-0.0791 (   458 PWs)   bands (ev):
-
-    -1.7870   4.4474  10.6621  18.0073
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.3750 0.2165 0.0000 (   452 PWs)   bands (ev):
-
-     0.7446   7.8893   8.7283  13.7554
-
-     occupation numbers 
-     1.0000   1.0000   0.6401   0.0000
-
-          k = 0.3750 0.2165 0.0791 (   455 PWs)   bands (ev):
-
-     0.8783   6.8181   9.5123  14.0365
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.3750 0.2165 0.1583 (   453 PWs)   bands (ev):
-
-     1.2790   5.3678  10.3361  13.9678
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.3750 0.2165 0.2374 (   451 PWs)   bands (ev):
-
-     1.9417   4.0147  11.1317  13.0617
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.3750 0.2165-0.3165 (   446 PWs)   bands (ev):
-
-     2.8574   2.8619  12.0326  12.0389
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.3750 0.2165-0.2374 (   451 PWs)   bands (ev):
-
-     1.9419   4.0146  11.1316  13.0612
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.3750 0.2165-0.1583 (   453 PWs)   bands (ev):
-
-     1.2788   5.3669  10.3364  13.9684
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.3750 0.2165-0.0791 (   455 PWs)   bands (ev):
-
-     0.8780   6.8175   9.5137  14.0362
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.3750 0.3608 0.0000 (   454 PWs)   bands (ev):
-
-     2.4609   6.6420  10.7674  13.2542
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.3750 0.3608 0.0791 (   455 PWs)   bands (ev):
-
-     2.5914   6.5215  10.2708  13.6366
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.3750 0.3608 0.1583 (   456 PWs)   bands (ev):
-
-     2.9764   6.0773   9.7260  12.3274
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.3750 0.3608 0.2374 (   456 PWs)   bands (ev):
-
-     3.5959   5.2963   9.7338  11.1310
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.3750 0.3608-0.3165 (   460 PWs)   bands (ev):
-
-     4.4000   4.4038  10.2418  10.2457
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.3750 0.3608-0.2374 (   456 PWs)   bands (ev):
-
-     3.5960   5.2963   9.7344  11.1307
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.3750 0.3608-0.1583 (   456 PWs)   bands (ev):
-
-     2.9769   6.0771   9.7262  12.3263
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.3750 0.3608-0.0791 (   455 PWs)   bands (ev):
-
-     2.5914   6.5214  10.2715  13.6365
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.3750 0.5052 0.0000 (   460 PWs)   bands (ev):
-
-     4.6387   6.4426   9.2122  13.0482
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.3750 0.5052 0.0791 (   458 PWs)   bands (ev):
-
-     4.7810   6.4526   9.0865  13.1931
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.3750 0.5052 0.1583 (   449 PWs)   bands (ev):
-
-     5.1847   6.4744   8.8231  11.5064
-
-     occupation numbers 
-     1.0000   1.0000   0.0424   0.0000
-
-          k = 0.3750 0.5052 0.2374 (   454 PWs)   bands (ev):
-
-     5.7551   6.4565   8.6754   9.9763
-
-     occupation numbers 
-     1.0000   1.0000   0.9330   0.0000
-
-          k = 0.3750 0.5052-0.3165 (   456 PWs)   bands (ev):
-
-     6.2521   6.2537   8.9777   8.9805
-
-     occupation numbers 
-     1.0000   1.0000   0.0001   0.0001
-
-          k = 0.3750 0.5052-0.2374 (   454 PWs)   bands (ev):
-
-     5.7550   6.4565   8.6755   9.9767
-
-     occupation numbers 
-     1.0000   1.0000   0.9328   0.0000
-
-          k = 0.3750 0.5052-0.1583 (   449 PWs)   bands (ev):
-
-     5.1846   6.4743   8.8231  11.5065
-
-     occupation numbers 
-     1.0000   1.0000   0.0424   0.0000
-
-          k = 0.3750 0.5052-0.0791 (   458 PWs)   bands (ev):
-
-     4.7810   6.4526   9.0864  13.1942
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.3750 0.6495 0.0000 (   460 PWs)   bands (ev):
-
-     4.9048   5.9250   9.3107  13.8592
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.3750 0.6495 0.0791 (   458 PWs)   bands (ev):
-
-     5.0250   5.9484   9.2034  13.4850
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.3750 0.6495 0.1583 (   449 PWs)   bands (ev):
-
-     5.3508   6.0101   8.9914  11.8461
-
-     occupation numbers 
-     1.0000   1.0000   0.0001   0.0000
-
-          k = 0.3750 0.6495 0.2374 (   454 PWs)   bands (ev):
-
-     5.7587   6.0717   8.9384  10.3877
-
-     occupation numbers 
-     1.0000   1.0000   0.0005   0.0000
-
-          k = 0.3750 0.6495-0.3165 (   456 PWs)   bands (ev):
-
-     6.0278   6.0283   9.3610   9.3643
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.3750 0.6495-0.2374 (   454 PWs)   bands (ev):
-
-     5.7586   6.0718   8.9380  10.3877
-
-     occupation numbers 
-     1.0000   1.0000   0.0005   0.0000
-
-          k = 0.3750 0.6495-0.1583 (   449 PWs)   bands (ev):
-
-     5.3508   6.0101   8.9904  11.8466
-
-     occupation numbers 
-     1.0000   1.0000   0.0001   0.0000
-
-          k = 0.3750 0.6495-0.0791 (   458 PWs)   bands (ev):
-
-     5.0249   5.9484   9.2032  13.4858
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.3750-0.3608 0.0000 (   454 PWs)   bands (ev):
-
-     2.5421   6.2016  11.1251  13.3407
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.3750-0.3608 0.0791 (   455 PWs)   bands (ev):
-
-     2.6552   6.0804  10.6173  14.0686
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.3750-0.3608 0.1583 (   456 PWs)   bands (ev):
-
-     2.9876   5.6697  10.1117  12.8999
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.3750-0.3608 0.2374 (   456 PWs)   bands (ev):
-
-     3.5224   4.9892  10.1610  11.6627
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.3750-0.3608-0.3165 (   460 PWs)   bands (ev):
-
-     4.2170   4.2202  10.7190  10.7227
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.3750-0.3608-0.2374 (   456 PWs)   bands (ev):
-
-     3.5224   4.9891  10.1610  11.6633
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.3750-0.3608-0.1583 (   456 PWs)   bands (ev):
-
-     2.9876   5.6695  10.1099  12.9016
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.3750-0.3608-0.0791 (   455 PWs)   bands (ev):
-
-     2.6552   6.0803  10.6164  14.0625
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.3750-0.2165 0.0000 (   452 PWs)   bands (ev):
-
-     0.7656   7.4458   8.8692  14.6789
-
-     occupation numbers 
-     1.0000   1.0000   0.0073   0.0000
-
-          k = 0.3750-0.2165 0.0791 (   455 PWs)   bands (ev):
-
-     0.8913   6.5290   9.5908  15.0896
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.3750-0.2165 0.1583 (   453 PWs)   bands (ev):
-
-     1.2679   5.1519  10.5270  14.9041
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.3750-0.2165 0.2374 (   451 PWs)   bands (ev):
-
-     1.8929   3.8612  11.4428  13.6499
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.3750-0.2165-0.3165 (   446 PWs)   bands (ev):
-
-     2.7603   2.7644  12.4629  12.4683
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.3750-0.2165-0.2374 (   451 PWs)   bands (ev):
-
-     1.8929   3.8612  11.4423  13.6514
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.3750-0.2165-0.1583 (   453 PWs)   bands (ev):
-
-     1.2673   5.1519  10.5269  14.9044
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.3750-0.2165-0.0791 (   455 PWs)   bands (ev):
-
-     0.8914   6.5293   9.5900  15.0886
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.3750-0.0722 0.0000 (   458 PWs)   bands (ev):
-
-    -0.1139   7.6935   9.0461  14.0939
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.3750-0.0722 0.0791 (   455 PWs)   bands (ev):
-
-     0.0190   6.3299  10.5044  14.3491
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.3750-0.0722 0.1583 (   455 PWs)   bands (ev):
-
-     0.4166   4.6627  12.2943  15.1850
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.3750-0.0722 0.2374 (   456 PWs)   bands (ev):
-
-     1.0805   3.2096  13.6702  15.8396
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.3750-0.0722-0.3165 (   452 PWs)   bands (ev):
-
-     2.0096   2.0141  14.7980  14.8031
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.3750-0.0722-0.2374 (   456 PWs)   bands (ev):
-
-     1.0805   3.2095  13.6690  15.8451
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.3750-0.0722-0.1583 (   455 PWs)   bands (ev):
-
-     0.4166   4.6626  12.2932  15.1871
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.3750-0.0722-0.0791 (   455 PWs)   bands (ev):
-
-     0.0185   6.3298  10.5038  14.3508
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.3750 0.0722 0.0000 (   458 PWs)   bands (ev):
-
-    -0.1172   7.6550   9.3289  13.6116
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.3750 0.0722 0.0791 (   455 PWs)   bands (ev):
-
-     0.0176   6.3804  10.6676  13.8843
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.3750 0.0722 0.1583 (   455 PWs)   bands (ev):
-
-     0.4219   4.7182  12.3013  14.8392
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.3750 0.0722 0.2374 (   456 PWs)   bands (ev):
-
-     1.0970   3.2537  13.4594  15.3427
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.3750 0.0722-0.3165 (   452 PWs)   bands (ev):
-
-     2.0398   2.0444  14.4383  14.4450
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.3750 0.0722-0.2374 (   456 PWs)   bands (ev):
-
-     1.0970   3.2537  13.4611  15.3360
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.3750 0.0722-0.1583 (   455 PWs)   bands (ev):
-
-     0.4219   4.7180  12.3035  14.8371
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k = 0.3750 0.0722-0.0791 (   455 PWs)   bands (ev):
-
-     0.0177   6.3800  10.6689  13.8843
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000-0.2887 0.0000 (   452 PWs)   bands (ev):
-
-     2.9382   5.2946  11.3216  14.1802
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000-0.2887 0.0791 (   458 PWs)   bands (ev):
-
-     3.0648   5.2931  10.9885  12.4987
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000-0.2887 0.1583 (   454 PWs)   bands (ev):
-
-     3.4305   5.2499  10.2875  10.8222
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000-0.2887 0.2374 (   446 PWs)   bands (ev):
-
-     3.9800   5.0464   9.6544   9.7414
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000-0.2887-0.3165 (   456 PWs)   bands (ev):
-
-     4.5855   4.5879   9.3872   9.3877
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000-0.2887-0.2374 (   446 PWs)   bands (ev):
-
-     3.9800   5.0464   9.6540   9.7415
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000-0.2887-0.1583 (   454 PWs)   bands (ev):
-
-     3.4305   5.2499  10.2875  10.8226
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000-0.2887-0.0791 (   458 PWs)   bands (ev):
-
-     3.0649   5.2931  10.9887  12.4987
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000-0.1443 0.0000 (   454 PWs)   bands (ev):
-
-     2.4569   6.6471  10.7971  13.0793
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000-0.1443 0.0791 (   455 PWs)   bands (ev):
-
-     2.5861   6.5283  10.2510  13.5853
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000-0.1443 0.1583 (   456 PWs)   bands (ev):
-
-     2.9675   6.0791   9.6883  12.4150
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000-0.1443 0.2374 (   456 PWs)   bands (ev):
-
-     3.5826   5.2863   9.7215  11.1931
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000-0.1443-0.3165 (   460 PWs)   bands (ev):
-
-     4.3860   4.3898  10.2675  10.2705
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000-0.1443-0.2374 (   456 PWs)   bands (ev):
-
-     3.5826   5.2865   9.7211  11.1935
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000-0.1443-0.1583 (   456 PWs)   bands (ev):
-
-     2.9675   6.0793   9.6874  12.4167
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000-0.1443-0.0791 (   455 PWs)   bands (ev):
-
-     2.5862   6.5285  10.2492  13.5835
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000 0.0000 0.0000 (   454 PWs)   bands (ev):
-
-     2.1600   8.8822  10.0239  10.4836
-
-     occupation numbers 
-     1.0000   0.0044   0.0000   0.0000
-
-          k =-0.5000 0.0000 0.0791 (   455 PWs)   bands (ev):
-
-     2.2879   7.9325  10.1261  11.3613
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000 0.0000 0.1583 (   451 PWs)   bands (ev):
-
-     2.6713   6.5496  10.4534  12.3473
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000 0.0000 0.2374 (   455 PWs)   bands (ev):
-
-     3.3039   5.2687  10.9917  12.3697
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000 0.0000-0.3165 (   446 PWs)   bands (ev):
-
-     4.1734   4.1777  11.6924  11.6965
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000 0.0000-0.2374 (   455 PWs)   bands (ev):
-
-     3.3039   5.2688  10.9921  12.3699
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000 0.0000-0.1583 (   451 PWs)   bands (ev):
-
-     2.6713   6.5498  10.4538  12.3467
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000 0.0000-0.0791 (   455 PWs)   bands (ev):
-
-     2.2879   7.9327  10.1265  11.3602
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000 0.1443 0.0000 (   454 PWs)   bands (ev):
-
-     2.5466   6.1966  11.0936  13.4803
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000 0.1443 0.0791 (   455 PWs)   bands (ev):
-
-     2.6610   6.0750  10.6333  14.0062
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000 0.1443 0.1583 (   456 PWs)   bands (ev):
-
-     2.9960   5.6679  10.1408  12.8118
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000 0.1443 0.2374 (   456 PWs)   bands (ev):
-
-     3.5336   4.9959  10.1726  11.6083
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000 0.1443-0.3165 (   460 PWs)   bands (ev):
-
-     4.2284   4.2317  10.6984  10.7019
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000 0.1443-0.2374 (   456 PWs)   bands (ev):
-
-     3.5335   4.9959  10.1735  11.6084
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000 0.1443-0.1583 (   456 PWs)   bands (ev):
-
-     2.9959   5.6679  10.1417  12.8100
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000 0.1443-0.0791 (   455 PWs)   bands (ev):
-
-     2.6608   6.0748  10.6310  13.9793
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000-0.8660 0.0000 (   452 PWs)   bands (ev):
-
-     3.2937   4.5635  12.1335  13.9391
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000-0.8660 0.0791 (   458 PWs)   bands (ev):
-
-     3.3855   4.5769  11.6863  12.7220
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000-0.8660 0.1583 (   454 PWs)   bands (ev):
-
-     3.6413   4.5926  10.8386  11.2904
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000-0.8660 0.2374 (   446 PWs)   bands (ev):
-
-     3.9969   4.5383  10.1627  10.3121
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000-0.8660-0.3165 (   456 PWs)   bands (ev):
-
-     4.3347   4.3360   9.9349   9.9352
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000-0.8660-0.2374 (   446 PWs)   bands (ev):
-
-     3.9969   4.5383  10.1627  10.3126
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000-0.8660-0.1583 (   454 PWs)   bands (ev):
-
-     3.6413   4.5926  10.8387  11.2896
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000-0.8660-0.0791 (   458 PWs)   bands (ev):
-
-     3.3854   4.5769  11.6862  12.7217
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000-0.7217 0.0000 (   454 PWs)   bands (ev):
-
-     2.5466   6.1965  11.0941  13.4812
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000-0.7217 0.0791 (   455 PWs)   bands (ev):
-
-     2.6609   6.0749  10.6310  13.9788
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000-0.7217 0.1583 (   456 PWs)   bands (ev):
-
-     2.9959   5.6679  10.1415  12.8118
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000-0.7217 0.2374 (   456 PWs)   bands (ev):
-
-     3.5335   4.9959  10.1731  11.6085
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000-0.7217-0.3165 (   460 PWs)   bands (ev):
-
-     4.2284   4.2317  10.6991  10.7019
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000-0.7217-0.2374 (   456 PWs)   bands (ev):
-
-     3.5336   4.9959  10.1731  11.6080
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000-0.7217-0.1583 (   456 PWs)   bands (ev):
-
-     2.9959   5.6679  10.1410  12.8113
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000-0.7217-0.0791 (   455 PWs)   bands (ev):
-
-     2.6609   6.0748  10.6315  13.9617
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000-0.5774 0.0000 (   454 PWs)   bands (ev):
-
-     2.1598   8.8815  10.0203  10.4832
-
-     occupation numbers 
-     1.0000   0.0045   0.0000   0.0000
-
-          k =-0.5000-0.5774 0.0791 (   455 PWs)   bands (ev):
-
-     2.2879   7.9330  10.1274  11.3606
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000-0.5774 0.1583 (   451 PWs)   bands (ev):
-
-     2.6713   6.5498  10.4543  12.3463
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000-0.5774 0.2374 (   455 PWs)   bands (ev):
-
-     3.3039   5.2688  10.9919  12.3700
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000-0.5774-0.3165 (   446 PWs)   bands (ev):
-
-     4.1734   4.1777  11.6927  11.6961
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000-0.5774-0.2374 (   455 PWs)   bands (ev):
-
-     3.3039   5.2688  10.9921  12.3697
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000-0.5774-0.1583 (   451 PWs)   bands (ev):
-
-     2.6713   6.5496  10.4536  12.3468
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000-0.5774-0.0791 (   455 PWs)   bands (ev):
-
-     2.2879   7.9329  10.1270  11.3606
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000-0.4330 0.0000 (   454 PWs)   bands (ev):
-
-     2.4570   6.6472  10.7974  13.0788
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000-0.4330 0.0791 (   455 PWs)   bands (ev):
-
-     2.5862   6.5284  10.2488  13.5837
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000-0.4330 0.1583 (   456 PWs)   bands (ev):
-
-     2.9679   6.0797   9.6865  12.4147
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000-0.4330 0.2374 (   456 PWs)   bands (ev):
-
-     3.5826   5.2865   9.7215  11.1927
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000-0.4330-0.3165 (   460 PWs)   bands (ev):
-
-     4.3854   4.3892  10.2667  10.2706
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000-0.4330-0.2374 (   456 PWs)   bands (ev):
-
-     3.5826   5.2863   9.7216  11.1928
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000-0.4330-0.1583 (   456 PWs)   bands (ev):
-
-     2.9679   6.0794   9.6874  12.4133
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.5000-0.4330-0.0791 (   455 PWs)   bands (ev):
-
-     2.5861   6.5283  10.2498  13.5850
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.3750-0.2165 0.0000 (   452 PWs)   bands (ev):
-
-     0.7447   7.8893   8.7283  13.7554
-
-     occupation numbers 
-     1.0000   1.0000   0.6397   0.0000
-
-          k =-0.3750-0.2165 0.0791 (   455 PWs)   bands (ev):
-
-     0.8782   6.8175   9.5136  14.0360
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.3750-0.2165 0.1583 (   453 PWs)   bands (ev):
-
-     1.2790   5.3675  10.3368  13.9676
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.3750-0.2165 0.2374 (   451 PWs)   bands (ev):
-
-     1.9417   4.0146  11.1323  13.0604
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.3750-0.2165-0.3165 (   446 PWs)   bands (ev):
-
-     2.8574   2.8619  12.0334  12.0379
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.3750-0.2165-0.2374 (   451 PWs)   bands (ev):
-
-     1.9417   4.0147  11.1314  13.0609
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.3750-0.2165-0.1583 (   453 PWs)   bands (ev):
-
-     1.2789   5.3672  10.3355  13.9682
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.3750-0.2165-0.0791 (   455 PWs)   bands (ev):
-
-     0.8780   6.8181   9.5125  14.0369
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.3750-0.0722 0.0000 (   458 PWs)   bands (ev):
-
-    -0.1173   7.6549   9.3289  13.6111
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.3750-0.0722 0.0791 (   455 PWs)   bands (ev):
-
-     0.0177   6.3801  10.6691  13.8831
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.3750-0.0722 0.1583 (   455 PWs)   bands (ev):
-
-     0.4219   4.7180  12.3037  14.8400
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.3750-0.0722 0.2374 (   456 PWs)   bands (ev):
-
-     1.0970   3.2536  13.4606  15.3411
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.3750-0.0722-0.3165 (   452 PWs)   bands (ev):
-
-     2.0398   2.0444  14.4393  14.4441
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.3750-0.0722-0.2374 (   456 PWs)   bands (ev):
-
-     1.0970   3.2537  13.4593  15.3412
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.3750-0.0722-0.1583 (   455 PWs)   bands (ev):
-
-     0.4219   4.7182  12.3015  14.8428
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.3750-0.0722-0.0791 (   455 PWs)   bands (ev):
-
-     0.0177   6.3804  10.6681  13.8846
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.3750 0.0722 0.0000 (   458 PWs)   bands (ev):
-
-    -0.1135   7.6934   9.0459  14.0871
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.3750 0.0722 0.0791 (   455 PWs)   bands (ev):
-
-     0.0191   6.3299  10.5041  14.3494
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.3750 0.0722 0.1583 (   455 PWs)   bands (ev):
-
-     0.4166   4.6627  12.2932  15.1908
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.3750 0.0722 0.2374 (   456 PWs)   bands (ev):
-
-     1.0805   3.2096  13.6688  15.8402
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.3750 0.0722-0.3165 (   452 PWs)   bands (ev):
-
-     2.0096   2.0141  14.7986  14.8052
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.3750 0.0722-0.2374 (   456 PWs)   bands (ev):
-
-     1.0807   3.2095  13.6696  15.8347
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.3750 0.0722-0.1583 (   455 PWs)   bands (ev):
-
-     0.4166   4.6627  12.2944  15.1847
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.3750 0.0722-0.0791 (   455 PWs)   bands (ev):
-
-     0.0191   6.3299  10.5046  14.3484
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.3750 0.2165 0.0000 (   452 PWs)   bands (ev):
-
-     0.7656   7.4459   8.8696  14.6861
-
-     occupation numbers 
-     1.0000   1.0000   0.0072   0.0000
-
-          k =-0.3750 0.2165 0.0791 (   455 PWs)   bands (ev):
-
-     0.8913   6.5292   9.5903  15.0891
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.3750 0.2165 0.1583 (   453 PWs)   bands (ev):
-
-     1.2677   5.1524  10.5260  14.9040
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.3750 0.2165 0.2374 (   451 PWs)   bands (ev):
-
-     1.8929   3.8612  11.4424  13.6508
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.3750 0.2165-0.3165 (   446 PWs)   bands (ev):
-
-     2.7603   2.7644  12.4628  12.4678
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.3750 0.2165-0.2374 (   451 PWs)   bands (ev):
-
-     1.8932   3.8617  11.4434  13.6518
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.3750 0.2165-0.1583 (   453 PWs)   bands (ev):
-
-     1.2676   5.1524  10.5267  14.9035
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.3750 0.2165-0.0791 (   455 PWs)   bands (ev):
-
-     0.8913   6.5291   9.5907  15.0889
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.3750-0.7939 0.0000 (   454 PWs)   bands (ev):
-
-     2.5421   6.2016  11.1265  13.3410
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.3750-0.7939 0.0791 (   455 PWs)   bands (ev):
-
-     2.6553   6.0803  10.6167  14.0590
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.3750-0.7939 0.1583 (   456 PWs)   bands (ev):
-
-     2.9877   5.6695  10.1096  12.9001
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.3750-0.7939 0.2374 (   456 PWs)   bands (ev):
-
-     3.5224   4.9891  10.1611  11.6636
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.3750-0.7939-0.3165 (   460 PWs)   bands (ev):
-
-     4.2170   4.2202  10.7193  10.7217
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.3750-0.7939-0.2374 (   456 PWs)   bands (ev):
-
-     3.5224   4.9892  10.1612  11.6633
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.3750-0.7939-0.1583 (   456 PWs)   bands (ev):
-
-     2.9876   5.6695  10.1101  12.9001
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.3750-0.7939-0.0791 (   455 PWs)   bands (ev):
-
-     2.6553   6.0804  10.6173  14.0320
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.3750-0.6495 0.0000 (   460 PWs)   bands (ev):
-
-     4.9051   5.9250   9.3102  13.8590
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.3750-0.6495 0.0791 (   458 PWs)   bands (ev):
-
-     5.0249   5.9484   9.2033  13.4864
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.3750-0.6495 0.1583 (   449 PWs)   bands (ev):
-
-     5.3508   6.0101   8.9914  11.8464
-
-     occupation numbers 
-     1.0000   1.0000   0.0001   0.0000
-
-          k =-0.3750-0.6495 0.2374 (   454 PWs)   bands (ev):
-
-     5.7585   6.0717   8.9371  10.3878
-
-     occupation numbers 
-     1.0000   1.0000   0.0005   0.0000
-
-          k =-0.3750-0.6495-0.3165 (   456 PWs)   bands (ev):
-
-     6.0277   6.0286   9.3610   9.3643
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.3750-0.6495-0.2374 (   454 PWs)   bands (ev):
-
-     5.7585   6.0717   8.9369  10.3877
-
-     occupation numbers 
-     1.0000   1.0000   0.0005   0.0000
-
-          k =-0.3750-0.6495-0.1583 (   449 PWs)   bands (ev):
-
-     5.3508   6.0101   8.9914  11.8462
-
-     occupation numbers 
-     1.0000   1.0000   0.0001   0.0000
-
-          k =-0.3750-0.6495-0.0791 (   458 PWs)   bands (ev):
-
-     5.0249   5.9484   9.2032  13.4860
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.3750-0.5052 0.0000 (   460 PWs)   bands (ev):
-
-     4.6387   6.4426   9.2126  13.0480
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.3750-0.5052 0.0791 (   458 PWs)   bands (ev):
-
-     4.7811   6.4526   9.0864  13.1904
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.3750-0.5052 0.1583 (   449 PWs)   bands (ev):
-
-     5.1845   6.4744   8.8232  11.5091
-
-     occupation numbers 
-     1.0000   1.0000   0.0423   0.0000
-
-          k =-0.3750-0.5052 0.2374 (   454 PWs)   bands (ev):
-
-     5.7551   6.4563   8.6755   9.9759
-
-     occupation numbers 
-     1.0000   1.0000   0.9327   0.0000
-
-          k =-0.3750-0.5052-0.3165 (   456 PWs)   bands (ev):
-
-     6.2522   6.2536   8.9777   8.9805
-
-     occupation numbers 
-     1.0000   1.0000   0.0001   0.0001
-
-          k =-0.3750-0.5052-0.2374 (   454 PWs)   bands (ev):
-
-     5.7550   6.4565   8.6754   9.9758
-
-     occupation numbers 
-     1.0000   1.0000   0.9330   0.0000
-
-          k =-0.3750-0.5052-0.1583 (   449 PWs)   bands (ev):
-
-     5.1845   6.4745   8.8230  11.5099
-
-     occupation numbers 
-     1.0000   1.0000   0.0425   0.0000
-
-          k =-0.3750-0.5052-0.0791 (   458 PWs)   bands (ev):
-
-     4.7812   6.4526   9.0865  13.1914
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.3750-0.3608 0.0000 (   454 PWs)   bands (ev):
-
-     2.4610   6.6422  10.7683  13.2508
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.3750-0.3608 0.0791 (   455 PWs)   bands (ev):
-
-     2.5914   6.5214  10.2714  13.6357
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.3750-0.3608 0.1583 (   456 PWs)   bands (ev):
-
-     2.9764   6.0771   9.7260  12.3276
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.3750-0.3608 0.2374 (   456 PWs)   bands (ev):
-
-     3.5955   5.2958   9.7339  11.1304
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.3750-0.3608-0.3165 (   460 PWs)   bands (ev):
-
-     4.4000   4.4038  10.2414  10.2453
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.3750-0.3608-0.2374 (   456 PWs)   bands (ev):
-
-     3.5959   5.2964   9.7346  11.1310
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.3750-0.3608-0.1583 (   456 PWs)   bands (ev):
-
-     2.9764   6.0773   9.7256  12.3278
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.3750-0.3608-0.0791 (   455 PWs)   bands (ev):
-
-     2.5916   6.5215  10.2704  13.6330
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500-0.1443 0.0000 (   449 PWs)   bands (ev):
-
-    -1.4718   5.9207   9.4745  15.9808
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500-0.1443 0.0791 (   454 PWs)   bands (ev):
-
-    -1.3358   4.9562  10.6754  16.1179
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500-0.1443 0.1583 (   457 PWs)   bands (ev):
-
-    -0.9274   3.3832  12.8738  16.5160
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500-0.1443 0.2374 (   455 PWs)   bands (ev):
-
-    -0.2461   1.9266  15.0403  16.9601
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500-0.1443-0.3165 (   454 PWs)   bands (ev):
-
-     0.7054   0.7098  16.5301  16.5362
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500-0.1443-0.2374 (   455 PWs)   bands (ev):
-
-    -0.2461   1.9266  15.0367  16.9660
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500-0.1443-0.1583 (   457 PWs)   bands (ev):
-
-    -0.9274   3.3833  12.8716  16.5183
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500-0.1443-0.0791 (   454 PWs)   bands (ev):
-
-    -1.3358   4.9565  10.6746  16.1185
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500 0.0000 0.0000 (   453 PWs)   bands (ev):
-
-    -1.9223   5.3525   9.4648  17.9022
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500 0.0000 0.0791 (   458 PWs)   bands (ev):
-
-    -1.7872   4.4474  10.6619  18.0077
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500 0.0000 0.1583 (   457 PWs)   bands (ev):
-
-    -1.3808   2.9067  13.0526  18.4079
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500 0.0000 0.2374 (   458 PWs)   bands (ev):
-
-    -0.7022   1.4612  15.8243  18.8892
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500 0.0000-0.3165 (   458 PWs)   bands (ev):
-
-     0.2449   0.2493  18.4253  18.4297
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500 0.0000-0.2374 (   458 PWs)   bands (ev):
-
-    -0.7027   1.4612  15.8236  18.9075
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500 0.0000-0.1583 (   457 PWs)   bands (ev):
-
-    -1.3807   2.9072  13.0516  18.4223
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500 0.0000-0.0791 (   458 PWs)   bands (ev):
-
-    -1.7870   4.4473  10.6598  18.0301
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500 0.1443 0.0000 (   449 PWs)   bands (ev):
-
-    -1.4743   5.9530   9.2644  16.4631
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500 0.1443 0.0791 (   454 PWs)   bands (ev):
-
-    -1.3402   4.9434  10.5251  16.6296
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500 0.1443 0.1583 (   457 PWs)   bands (ev):
-
-    -0.9372   3.3496  12.8145  17.1392
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500 0.1443 0.2374 (   455 PWs)   bands (ev):
-
-    -0.2635   1.8931  15.1815  17.8420
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500 0.1443-0.3165 (   454 PWs)   bands (ev):
-
-     0.6785   0.6829  17.0655  17.0716
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500 0.1443-0.2374 (   455 PWs)   bands (ev):
-
-    -0.2641   1.8928  15.1839  17.8355
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500 0.1443-0.1583 (   457 PWs)   bands (ev):
-
-    -0.9372   3.3496  12.8158  17.1377
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500 0.1443-0.0791 (   454 PWs)   bands (ev):
-
-    -1.3402   4.9435  10.5255  16.6288
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500 0.2887 0.0000 (   458 PWs)   bands (ev):
-
-    -0.1167   7.7116   9.0187  13.9964
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500 0.2887 0.0791 (   455 PWs)   bands (ev):
-
-     0.0152   6.3244  10.5041  14.2715
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500 0.2887 0.1583 (   455 PWs)   bands (ev):
-
-     0.4104   4.6498  12.3024  15.1736
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500 0.2887 0.2374 (   456 PWs)   bands (ev):
-
-     1.0714   3.1956  13.6801  15.9444
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500 0.2887-0.3165 (   452 PWs)   bands (ev):
-
-     1.9974   2.0019  14.8369  14.8446
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500 0.2887-0.2374 (   456 PWs)   bands (ev):
-
-     1.0714   3.1957  13.6815  15.9431
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500 0.2887-0.1583 (   455 PWs)   bands (ev):
-
-     0.4104   4.6499  12.3033  15.2059
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500 0.2887-0.0791 (   455 PWs)   bands (ev):
-
-     0.0151   6.3243  10.5049  14.2723
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500-0.7217 0.0000 (   454 PWs)   bands (ev):
-
-     2.1592   8.8272   9.9298  10.5568
-
-     occupation numbers 
-     1.0000   0.0363   0.0000   0.0000
-
-          k =-0.2500-0.7217 0.0791 (   455 PWs)   bands (ev):
-
-     2.2838   7.8821  10.0526  11.4552
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500-0.7217 0.1583 (   451 PWs)   bands (ev):
-
-     2.6579   6.4940  10.4236  12.5284
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500-0.7217 0.2374 (   455 PWs)   bands (ev):
-
-     3.2773   5.2170  11.0328  12.5927
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500-0.7217-0.3165 (   446 PWs)   bands (ev):
-
-     4.1326   4.1368  11.8245  11.8286
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500-0.7217-0.2374 (   455 PWs)   bands (ev):
-
-     3.2772   5.2171  11.0325  12.5924
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500-0.7217-0.1583 (   451 PWs)   bands (ev):
-
-     2.6579   6.4941  10.4237  12.5266
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500-0.7217-0.0791 (   455 PWs)   bands (ev):
-
-     2.2838   7.8821  10.0522  11.4551
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500-0.5774 0.0000 (   460 PWs)   bands (ev):
-
-     4.7411   6.2180   9.2622  13.3222
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500-0.5774 0.0791 (   458 PWs)   bands (ev):
-
-     4.8731   6.2341   9.1443  13.3341
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500-0.5774 0.1583 (   449 PWs)   bands (ev):
-
-     5.2422   6.2722   8.9030  11.6788
-
-     occupation numbers 
-     1.0000   1.0000   0.0020   0.0000
-
-          k =-0.2500-0.5774 0.2374 (   454 PWs)   bands (ev):
-
-     5.7411   6.2843   8.7955  10.1758
-
-     occupation numbers 
-     1.0000   1.0000   0.1150   0.0000
-
-          k =-0.2500-0.5774-0.3165 (   456 PWs)   bands (ev):
-
-     6.1412   6.1424   9.1610   9.1641
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500-0.5774-0.2374 (   454 PWs)   bands (ev):
-
-     5.7412   6.2842   8.7956  10.1760
-
-     occupation numbers 
-     1.0000   1.0000   0.1142   0.0000
-
-          k =-0.2500-0.5774-0.1583 (   449 PWs)   bands (ev):
-
-     5.2423   6.2726   8.9017  11.6811
-
-     occupation numbers 
-     1.0000   1.0000   0.0021   0.0000
-
-          k =-0.2500-0.5774-0.0791 (   458 PWs)   bands (ev):
-
-     4.8732   6.2340   9.1444  13.3381
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500-0.4330 0.0000 (   454 PWs)   bands (ev):
-
-     2.1593   8.9443  10.1447  10.4045
-
-     occupation numbers 
-     1.0000   0.0004   0.0000   0.0000
-
-          k =-0.2500-0.4330 0.0791 (   455 PWs)   bands (ev):
-
-     2.2922   7.9931  10.2335  11.2528
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500-0.4330 0.1583 (   451 PWs)   bands (ev):
-
-     2.6867   6.6159  10.5026  12.1384
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500-0.4330 0.2374 (   455 PWs)   bands (ev):
-
-     3.3352   5.3299  10.9484  12.1194
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500-0.4330-0.3165 (   446 PWs)   bands (ev):
-
-     4.2212   4.2256  11.5402  11.5437
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500-0.4330-0.2374 (   455 PWs)   bands (ev):
-
-     3.3352   5.3300  10.9529  12.1201
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500-0.4330-0.1583 (   451 PWs)   bands (ev):
-
-     2.6861   6.6153  10.5033  12.1378
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500-0.4330-0.0791 (   455 PWs)   bands (ev):
-
-     2.2921   7.9926  10.2334  11.2529
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500-0.2887 0.0000 (   458 PWs)   bands (ev):
-
-    -0.1142   7.6349   9.3670  13.6961
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500-0.2887 0.0791 (   455 PWs)   bands (ev):
-
-     0.0218   6.3856  10.6775  13.9489
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500-0.2887 0.1583 (   455 PWs)   bands (ev):
-
-     0.4292   4.7333  12.3050  14.8271
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500-0.2887 0.2374 (   456 PWs)   bands (ev):
-
-     1.1076   3.2699  13.4487  15.2415
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500-0.2887-0.3165 (   452 PWs)   bands (ev):
-
-     2.0540   2.0586  14.3845  14.3894
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500-0.2887-0.2374 (   456 PWs)   bands (ev):
-
-     1.1076   3.2700  13.4469  15.2440
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500-0.2887-0.1583 (   455 PWs)   bands (ev):
-
-     0.4292   4.7332  12.3028  14.8351
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.2500-0.2887-0.0791 (   455 PWs)   bands (ev):
-
-     0.0218   6.3859  10.6767  13.9508
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250-0.0722 0.0000 (   447 PWs)   bands (ev):
-
-    -2.8241   4.1730   9.2955  21.0185
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250-0.0722 0.0791 (   455 PWs)   bands (ev):
-
-    -2.6889   3.3911  10.3830  21.1256
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250-0.0722 0.1583 (   461 PWs)   bands (ev):
-
-    -2.2830   1.9448  12.7364  21.3927
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250-0.0722 0.2374 (   465 PWs)   bands (ev):
-
-    -1.6071   0.5358  15.6034  21.1325
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250-0.0722-0.3165 (   468 PWs)   bands (ev):
-
-    -0.6653  -0.6611  18.6652  18.6715
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250-0.0722-0.2374 (   465 PWs)   bands (ev):
-
-    -1.6071   0.5358  15.6028  21.1374
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250-0.0722-0.1583 (   461 PWs)   bands (ev):
-
-    -2.2830   1.9448  12.7357  21.3978
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250-0.0722-0.0791 (   455 PWs)   bands (ev):
-
-    -2.6889   3.3911  10.3830  21.1236
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250 0.0722 0.0000 (   447 PWs)   bands (ev):
-
-    -2.8252   4.1790   9.2622  21.0551
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250 0.0722 0.0791 (   455 PWs)   bands (ev):
-
-    -2.6905   3.3911  10.3607  21.1892
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250 0.0722 0.1583 (   461 PWs)   bands (ev):
-
-    -2.2856   1.9401  12.7327  21.5833
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250 0.0722 0.2374 (   465 PWs)   bands (ev):
-
-    -1.6108   0.5299  15.6385  21.7530
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250 0.0722-0.3165 (   468 PWs)   bands (ev):
-
-    -0.6701  -0.6659  18.8153  18.8209
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250 0.0722-0.2374 (   465 PWs)   bands (ev):
-
-    -1.6107   0.5299  15.6385  21.7697
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250 0.0722-0.1583 (   461 PWs)   bands (ev):
-
-    -2.2856   1.9401  12.7330  21.5811
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250 0.0722-0.0791 (   455 PWs)   bands (ev):
-
-    -2.6904   3.3912  10.3609  21.1843
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250 0.2165 0.0000 (   453 PWs)   bands (ev):
-
-    -1.9243   5.3616   9.4224  17.9483
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250 0.2165 0.0791 (   458 PWs)   bands (ev):
-
-    -1.7894   4.4464  10.6325  18.0916
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250 0.2165 0.1583 (   457 PWs)   bands (ev):
-
-    -1.3844   2.8996  13.0456  18.4999
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250 0.2165 0.2374 (   458 PWs)   bands (ev):
-
-    -0.7077   1.4526  15.8625  19.0830
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250 0.2165-0.3165 (   458 PWs)   bands (ev):
-
-     0.2375   0.2419  18.6179  18.6208
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250 0.2165-0.2374 (   458 PWs)   bands (ev):
-
-    -0.7078   1.4528  15.8599  19.0741
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250 0.2165-0.1583 (   457 PWs)   bands (ev):
-
-    -1.3843   2.8995  13.0455  18.5135
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250 0.2165-0.0791 (   458 PWs)   bands (ev):
-
-    -1.7894   4.4464  10.6325  18.0911
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250 0.3608 0.0000 (   458 PWs)   bands (ev):
-
-    -0.1190   7.6907   9.1603  13.7730
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250 0.3608 0.0791 (   455 PWs)   bands (ev):
-
-     0.0145   6.3517  10.5831  14.0525
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250 0.3608 0.1583 (   455 PWs)   bands (ev):
-
-     0.4130   4.6791  12.2989  15.0413
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250 0.3608 0.2374 (   456 PWs)   bands (ev):
-
-     1.0799   3.2187  13.5644  15.6790
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250 0.3608-0.3165 (   452 PWs)   bands (ev):
-
-     2.0134   2.0179  14.6365  14.6434
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250 0.3608-0.2374 (   456 PWs)   bands (ev):
-
-     1.0799   3.2188  13.5632  15.6765
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250 0.3608-0.1583 (   455 PWs)   bands (ev):
-
-     0.4134   4.6795  12.2975  15.0071
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250 0.3608-0.0791 (   455 PWs)   bands (ev):
-
-     0.0139   6.3514  10.5827  14.0546
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250-0.6495 0.0000 (   454 PWs)   bands (ev):
-
-     2.4925   6.4353  10.9581  13.1504
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250-0.6495 0.0791 (   455 PWs)   bands (ev):
-
-     2.6139   6.3145  10.4111  13.8917
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250-0.6495 0.1583 (   456 PWs)   bands (ev):
-
-     2.9719   5.8808   9.8707  12.6963
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250-0.6495 0.2374 (   456 PWs)   bands (ev):
-
-     3.5472   5.1387   9.9214  11.4416
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250-0.6495-0.3165 (   460 PWs)   bands (ev):
-
-     4.2981   4.3017  10.4883  10.4915
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250-0.6495-0.2374 (   456 PWs)   bands (ev):
-
-     3.5473   5.1388   9.9210  11.4417
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250-0.6495-0.1583 (   456 PWs)   bands (ev):
-
-     2.9719   5.8810   9.8704  12.6963
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250-0.6495-0.0791 (   455 PWs)   bands (ev):
-
-     2.6140   6.3145  10.4100  13.8886
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250-0.5052 0.0000 (   454 PWs)   bands (ev):
-
-     2.5015   6.4256  10.8983  13.4752
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250-0.5052 0.0791 (   455 PWs)   bands (ev):
-
-     2.6249   6.3032  10.4424  13.9590
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250-0.5052 0.1583 (   456 PWs)   bands (ev):
-
-     2.9890   5.8773   9.9378  12.5240
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250-0.5052 0.2374 (   456 PWs)   bands (ev):
-
-     3.5713   5.1549   9.9442  11.3255
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250-0.5052-0.3165 (   460 PWs)   bands (ev):
-
-     4.3241   4.3277  10.4426  10.4458
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250-0.5052-0.2374 (   456 PWs)   bands (ev):
-
-     3.5713   5.1548   9.9451  11.3256
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250-0.5052-0.1583 (   456 PWs)   bands (ev):
-
-     2.9890   5.8772   9.9394  12.5223
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250-0.5052-0.0791 (   455 PWs)   bands (ev):
-
-     2.6250   6.3031  10.4457  14.0182
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250-0.3608 0.0000 (   458 PWs)   bands (ev):
-
-    -0.1127   7.6527   9.2253  13.9509
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250-0.3608 0.0791 (   455 PWs)   bands (ev):
-
-     0.0226   6.3629  10.5899  14.2009
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250-0.3608 0.1583 (   455 PWs)   bands (ev):
-
-     0.4265   4.7069  12.2891  15.0266
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250-0.3608 0.2374 (   456 PWs)   bands (ev):
-
-     1.1000   3.2492  13.5362  15.4379
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250-0.3608-0.3165 (   452 PWs)   bands (ev):
-
-     2.0398   2.0443  14.5438  14.5502
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250-0.3608-0.2374 (   456 PWs)   bands (ev):
-
-     1.0999   3.2493  13.5377  15.4380
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250-0.3608-0.1583 (   455 PWs)   bands (ev):
-
-     0.4264   4.7069  12.2911  15.0257
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250-0.3608-0.0791 (   455 PWs)   bands (ev):
-
-     0.0225   6.3628  10.5905  14.1954
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250-0.2165 0.0000 (   453 PWs)   bands (ev):
-
-    -1.9201   5.3424   9.5148  17.7920
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250-0.2165 0.0791 (   458 PWs)   bands (ev):
-
-    -1.7842   4.4481  10.6936  17.9109
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250-0.2165 0.1583 (   457 PWs)   bands (ev):
-
-    -1.3769   2.9150  13.0597  18.2354
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250-0.2165 0.2374 (   458 PWs)   bands (ev):
-
-    -0.6963   1.4704  15.7834  18.6517
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250-0.2165-0.3165 (   458 PWs)   bands (ev):
-
-     0.2535   0.2578  18.2133  18.2178
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250-0.2165-0.2374 (   458 PWs)   bands (ev):
-
-    -0.6958   1.4709  15.7832  18.6554
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250-0.2165-0.1583 (   457 PWs)   bands (ev):
-
-    -1.3769   2.9150  13.0595  18.2350
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-          k =-0.1250-0.2165-0.0791 (   458 PWs)   bands (ev):
-
-    -1.7843   4.4482  10.6935  17.9112
-
-     occupation numbers 
-     1.0000   1.0000   0.0000   0.0000
-
-     the Fermi energy is     8.7430 ev
-
-!    total energy              =      -5.36812459 Ry
-     estimated scf accuracy    <       0.00193519 Ry
-     smearing contrib. (-TS)   =      -0.00004219 Ry
-     internal energy E=F+TS    =      -5.36808240 Ry
-
-     The total energy is F=E-TS. E is the sum of the following terms:
-     one-electron contribution =       4.06032635 Ry
-     hartree contribution      =       0.00453875 Ry
-     xc contribution           =      -3.29457444 Ry
-     ewald contribution        =      -6.13837306 Ry
-
-     convergence has been achieved in   1 iterations
-
-     Forces acting on atoms (cartesian axes, Ry/au):
-
-     atom    1 type  1   force =    -0.01587068    0.00368364    0.00008257
-     atom    2 type  1   force =     0.01587068   -0.00368364   -0.00008257
-     The non-local contrib.  to forces
-     atom    1 type  1   force =    -0.02230661    0.00418033   -0.00029506
-     atom    2 type  1   force =     0.02233697   -0.00415823    0.00030409
-     The ionic contribution  to forces
-     atom    1 type  1   force =    -0.01116614    0.00277571   -0.00084427
-     atom    2 type  1   force =     0.01116614   -0.00277571    0.00084427
-     The local contribution  to forces
-     atom    1 type  1   force =     0.01675214   -0.00306919    0.00119020
-     atom    2 type  1   force =    -0.01675629    0.00306326   -0.00119043
-     The core correction contribution to forces
-     atom    1 type  1   force =     0.00104605   -0.00022287    0.00019019
-     atom    2 type  1   force =    -0.00104698    0.00022187   -0.00019046
-     The Hubbard contrib.    to forces
-     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
-     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000
-     The SCF correction term to forces
-     atom    1 type  1   force =    -0.00018345    0.00002728   -0.00015419
-     atom    2 type  1   force =     0.00018350   -0.00002722    0.00015424
-
-     Total force =     0.023041     Total SCF correction =     0.000341
-
-
-     Computing stress (Cartesian axis) and pressure
-
-          total   stress  (Ry/bohr**3)                   (kbar)     P=        6.14
-   0.00000995  -0.00011735   0.00000051            1.46      -17.26        0.08
-  -0.00011735  -0.00002083  -0.00000016          -17.26       -3.06       -0.02
-   0.00000051  -0.00000016   0.00013604            0.08       -0.02       20.01
-
-     kinetic stress (kbar)   2789.61    -15.93      0.08
-                              -15.93   2791.15     -0.00
-                                0.08     -0.00   2804.10
-
-     local   stress (kbar)    299.98     61.63     -0.08
-                               61.63    298.07     -0.01
-                               -0.08     -0.01    144.32
-
-     nonloc. stress (kbar)    880.39    -11.05      0.01
-                              -11.05    880.48     -0.00
-                                0.01     -0.00    912.46
-
-     hartree stress (kbar)      0.98     -0.83     -0.00
-                               -0.83      1.03      0.00
-                               -0.00      0.00      4.26
-
-     exc-cor stress (kbar)    118.56     -0.96      0.00
-                               -0.96    118.65      0.00
-                                0.00      0.00    120.82
-
-     corecor stress (kbar)  -1221.50      2.83     -0.01
-                                2.83  -1221.76      0.01
-                               -0.01      0.01  -1227.97
-
-     ewald   stress (kbar)  -2866.54    -52.95      0.07
-                              -52.95  -2870.69     -0.02
-                                0.07     -0.02  -2737.98
-
-     hubbard stress (kbar)      0.00      0.00      0.00
-                                0.00      0.00      0.00
-                                0.00      0.00      0.00
-
-     DFT-D   stress (kbar)      0.00      0.00      0.00
-                                0.00      0.00      0.00
-                                0.00      0.00      0.00
-
-     XDM     stress (kbar)      0.00      0.00      0.00
-                                0.00      0.00      0.00
-                                0.00      0.00      0.00
-
-     dft-nl  stress (kbar)      0.00      0.00      0.00
-                                0.00      0.00      0.00
-                                0.00      0.00      0.00
-
-     TS-vdW  stress (kbar)      0.00      0.00      0.00
-                                0.00      0.00      0.00
-                                0.00      0.00      0.00
-
-
-
-     Writing output data file temp/Be.save/
-
-     init_run     :      3.91s CPU      3.95s WALL (       1 calls)
-     electrons    :     21.01s CPU     21.28s WALL (       1 calls)
-     forces       :      0.23s CPU      0.23s WALL (       1 calls)
-     stress       :      0.83s CPU      0.84s WALL (       1 calls)
-
-     Called by init_run:
-     wfcinit      :      3.75s CPU      3.80s WALL (       1 calls)
-     wfcinit:atom :      0.04s CPU      0.04s WALL (     512 calls)
-     wfcinit:wfcr :      3.55s CPU      3.59s WALL (     512 calls)
-     potinit      :      0.01s CPU      0.01s WALL (       1 calls)
-     hinit0       :      0.12s CPU      0.12s WALL (       1 calls)
-
-     Called by electrons:
-     c_bands      :     19.17s CPU     19.42s WALL (       2 calls)
-     sum_band     :      1.82s CPU      1.85s WALL (       2 calls)
-     v_of_rho     :      0.01s CPU      0.01s WALL (       2 calls)
-     v_h          :      0.00s CPU      0.00s WALL (       2 calls)
-     v_xc         :      0.03s CPU      0.03s WALL (       4 calls)
-     newd         :      0.01s CPU      0.01s WALL (       2 calls)
-     mix_rho      :      0.00s CPU      0.00s WALL (       2 calls)
-
-     Called by c_bands:
-     init_us_2    :      0.30s CPU      0.31s WALL (    3584 calls)
-     cegterg      :     18.94s CPU     19.18s WALL (    1024 calls)
-
-     Called by sum_band:
-     sum_band:wei :      0.00s CPU      0.00s WALL (       2 calls)
-     sum_band:loo :      1.81s CPU      1.84s WALL (       2 calls)
-     sum_band:buf :      0.00s CPU      0.00s WALL (    1024 calls)
-     sum_band:ini :      0.08s CPU      0.08s WALL (    1024 calls)
-     sum_band:cal :      0.06s CPU      0.06s WALL (    1024 calls)
-     sum_band:bec :      0.00s CPU      0.00s WALL (    1024 calls)
-     addusdens    :      0.00s CPU      0.00s WALL (       2 calls)
-     addusd:skk   :      0.00s CPU      0.00s WALL (       2 calls)
-     addusd:dgemm :      0.00s CPU      0.00s WALL (       2 calls)
-     addusd:qvan2 :      0.00s CPU      0.00s WALL (       2 calls)
-
-     Called by *egterg:
-     cdiaghg      :      0.25s CPU      0.25s WALL (    6146 calls)
-     cegterg:over :      0.25s CPU      0.25s WALL (    5634 calls)
-     cegterg:upda :      0.11s CPU      0.11s WALL (    5634 calls)
-     cegterg:last :      0.25s CPU      0.26s WALL (    4508 calls)
-     h_psi        :     21.13s CPU     21.39s WALL (    7170 calls)
-     s_psi        :      0.25s CPU      0.25s WALL (    7170 calls)
-     g_psi        :      0.04s CPU      0.04s WALL (    5634 calls)
-
-     Called by h_psi:
-     h_psi:calbec :      0.40s CPU      0.40s WALL (    7170 calls)
-     vloc_psi     :     20.43s CPU     20.69s WALL (    7170 calls)
-     add_vuspsi   :      0.25s CPU      0.25s WALL (    7170 calls)
-
-     General routines
-     calbec       :      0.59s CPU      0.60s WALL (   10754 calls)
-     fft          :      0.03s CPU      0.03s WALL (      48 calls)
-     ffts         :      0.00s CPU      0.00s WALL (       2 calls)
-     fftw         :     21.44s CPU     21.75s WALL (   51818 calls)
-
-     Parallel routines
-
-     PWSCF        :     26.21s CPU     26.54s WALL
-
-
-   This run was terminated on:  16:21:49   7Sep2021            
-
-=------------------------------------------------------------------------------=
-   JOB DONE.
-=------------------------------------------------------------------------------=
diff --git a/examples/basic_ace/cubes/tmp.pp01Be_ldos.cube b/examples/basic_ace/cubes/tmp.pp01Be_ldos.cube
deleted file mode 100644
index 6895ab5a..00000000
--- a/examples/basic_ace/cubes/tmp.pp01Be_ldos.cube
+++ /dev/null
@@ -1,1628 +0,0 @@
- Cubefile created from PWScf calculation
-  Energy =  -5.0000 eV, broadening =   5.0000 eV
-    2    0.000000    0.000000    0.000000
-   18    0.237247    0.000000    0.000000
-   18   -0.118624    0.205462    0.000000
-   27    0.000000    0.000000    0.249855
-    4    4.000000    3.312469    0.606609    5.060068
-    4    4.000000   -1.177243    3.091711    1.686024
-  0.19917E-01  0.19907E-01  0.19830E-01  0.19494E-01  0.18725E-01  0.17719E-01
-  0.16952E-01  0.16779E-01  0.17270E-01  0.18210E-01  0.19141E-01  0.19683E-01
-  0.19853E-01  0.19882E-01  0.19882E-01  0.19854E-01  0.19683E-01  0.19141E-01
-  0.18210E-01  0.17270E-01  0.16779E-01  0.16952E-01  0.17718E-01  0.18724E-01
-  0.19493E-01  0.19829E-01  0.19906E-01
-  0.19853E-01  0.19783E-01  0.19710E-01  0.19614E-01  0.19406E-01  0.19073E-01
-  0.18768E-01  0.18690E-01  0.18895E-01  0.19233E-01  0.19507E-01  0.19642E-01
-  0.19716E-01  0.19788E-01  0.19850E-01  0.19811E-01  0.19315E-01  0.18028E-01
-  0.16313E-01  0.14992E-01  0.14458E-01  0.14632E-01  0.15569E-01  0.17185E-01
-  0.18787E-01  0.19676E-01  0.19888E-01
-  0.19678E-01  0.19553E-01  0.19440E-01  0.19376E-01  0.19360E-01  0.19344E-01
-  0.19313E-01  0.19300E-01  0.19321E-01  0.19339E-01  0.19345E-01  0.19375E-01
-  0.19465E-01  0.19586E-01  0.19699E-01  0.19560E-01  0.18564E-01  0.16539E-01
-  0.14581E-01  0.13828E-01  0.13885E-01  0.13833E-01  0.14048E-01  0.15464E-01
-  0.17653E-01  0.19227E-01  0.19720E-01
-  0.19430E-01  0.19260E-01  0.19126E-01  0.19058E-01  0.19076E-01  0.19137E-01
-  0.19188E-01  0.19195E-01  0.19158E-01  0.19090E-01  0.19039E-01  0.19057E-01
-  0.19161E-01  0.19316E-01  0.19466E-01  0.19193E-01  0.17746E-01  0.15341E-01
-  0.13871E-01  0.14476E-01  0.15554E-01  0.15129E-01  0.13970E-01  0.14368E-01
-  0.16580E-01  0.18663E-01  0.19453E-01
-  0.19180E-01  0.18982E-01  0.18839E-01  0.18786E-01  0.18831E-01  0.18923E-01
-  0.18996E-01  0.19009E-01  0.18958E-01  0.18862E-01  0.18782E-01  0.18778E-01
-  0.18878E-01  0.19054E-01  0.19224E-01  0.18881E-01  0.17228E-01  0.14755E-01
-  0.13794E-01  0.15381E-01  0.17138E-01  0.16467E-01  0.14367E-01  0.13952E-01
-  0.15978E-01  0.18255E-01  0.19192E-01
-  0.18987E-01  0.18790E-01  0.18658E-01  0.18628E-01  0.18700E-01  0.18815E-01
-  0.18903E-01  0.18919E-01  0.18859E-01  0.18745E-01  0.18639E-01  0.18609E-01
-  0.18692E-01  0.18862E-01  0.19040E-01  0.18749E-01  0.17201E-01  0.14777E-01
-  0.13650E-01  0.14898E-01  0.16416E-01  0.15832E-01  0.14060E-01  0.13921E-01
-  0.15994E-01  0.18172E-01  0.19025E-01
-  0.18875E-01  0.18712E-01  0.18617E-01  0.18612E-01  0.18698E-01  0.18820E-01
-  0.18912E-01  0.18929E-01  0.18867E-01  0.18748E-01  0.18632E-01  0.18583E-01
-  0.18634E-01  0.18764E-01  0.18931E-01  0.18785E-01  0.17626E-01  0.15457E-01
-  0.13765E-01  0.13711E-01  0.14291E-01  0.14048E-01  0.13556E-01  0.14444E-01
-  0.16612E-01  0.18382E-01  0.18959E-01
-  0.18830E-01  0.18726E-01  0.18675E-01  0.18704E-01  0.18808E-01  0.18925E-01
-  0.18997E-01  0.19008E-01  0.18963E-01  0.18858E-01  0.18736E-01  0.18660E-01
-  0.18672E-01  0.18749E-01  0.18870E-01  0.18870E-01  0.18251E-01  0.16711E-01
-  0.14911E-01  0.13841E-01  0.13567E-01  0.13641E-01  0.14259E-01  0.15779E-01
-  0.17592E-01  0.18692E-01  0.18931E-01
-  0.18819E-01  0.18778E-01  0.18782E-01  0.18845E-01  0.18898E-01  0.18879E-01
-  0.18818E-01  0.18796E-01  0.18843E-01  0.18887E-01  0.18863E-01  0.18790E-01
-  0.18750E-01  0.18771E-01  0.18829E-01  0.18891E-01  0.18722E-01  0.18000E-01
-  0.16823E-01  0.15745E-01  0.15233E-01  0.15407E-01  0.16240E-01  0.17451E-01
-  0.18456E-01  0.18881E-01  0.18891E-01
-  0.18819E-01  0.18836E-01  0.18883E-01  0.18852E-01  0.18578E-01  0.18089E-01
-  0.17655E-01  0.17552E-01  0.17840E-01  0.18338E-01  0.18735E-01  0.18869E-01
-  0.18836E-01  0.18798E-01  0.18798E-01  0.18836E-01  0.18869E-01  0.18734E-01
-  0.18338E-01  0.17841E-01  0.17553E-01  0.17658E-01  0.18091E-01  0.18580E-01
-  0.18853E-01  0.18884E-01  0.18837E-01
-  0.18821E-01  0.18893E-01  0.18882E-01  0.18456E-01  0.17450E-01  0.16237E-01
-  0.15404E-01  0.15230E-01  0.15742E-01  0.16822E-01  0.18000E-01  0.18722E-01
-  0.18892E-01  0.18829E-01  0.18770E-01  0.18749E-01  0.18789E-01  0.18862E-01
-  0.18886E-01  0.18843E-01  0.18797E-01  0.18820E-01  0.18882E-01  0.18900E-01
-  0.18847E-01  0.18785E-01  0.18780E-01
-  0.18834E-01  0.18935E-01  0.18695E-01  0.17594E-01  0.15779E-01  0.14257E-01
-  0.13637E-01  0.13562E-01  0.13838E-01  0.14909E-01  0.16710E-01  0.18251E-01
-  0.18870E-01  0.18869E-01  0.18748E-01  0.18670E-01  0.18658E-01  0.18734E-01
-  0.18857E-01  0.18962E-01  0.19008E-01  0.18999E-01  0.18927E-01  0.18811E-01
-  0.18708E-01  0.18679E-01  0.18730E-01
-  0.18880E-01  0.18965E-01  0.18388E-01  0.16616E-01  0.14446E-01  0.13556E-01
-  0.14045E-01  0.14287E-01  0.13707E-01  0.13763E-01  0.15456E-01  0.17626E-01
-  0.18785E-01  0.18930E-01  0.18763E-01  0.18633E-01  0.18581E-01  0.18630E-01
-  0.18747E-01  0.18867E-01  0.18929E-01  0.18913E-01  0.18823E-01  0.18701E-01
-  0.18616E-01  0.18622E-01  0.18718E-01
-  0.18994E-01  0.19032E-01  0.18178E-01  0.16000E-01  0.13926E-01  0.14062E-01
-  0.15831E-01  0.16414E-01  0.14895E-01  0.13649E-01  0.14776E-01  0.17200E-01
-  0.18749E-01  0.19039E-01  0.18860E-01  0.18690E-01  0.18607E-01  0.18637E-01
-  0.18743E-01  0.18858E-01  0.18919E-01  0.18904E-01  0.18817E-01  0.18703E-01
-  0.18632E-01  0.18664E-01  0.18796E-01
-  0.19186E-01  0.19199E-01  0.18262E-01  0.15985E-01  0.13959E-01  0.14372E-01
-  0.16470E-01  0.17138E-01  0.15381E-01  0.13794E-01  0.14755E-01  0.17228E-01
-  0.18881E-01  0.19223E-01  0.19053E-01  0.18876E-01  0.18777E-01  0.18780E-01
-  0.18861E-01  0.18958E-01  0.19010E-01  0.18997E-01  0.18925E-01  0.18834E-01
-  0.18790E-01  0.18844E-01  0.18988E-01
-  0.19436E-01  0.19460E-01  0.18670E-01  0.16588E-01  0.14375E-01  0.13975E-01
-  0.15133E-01  0.15556E-01  0.14477E-01  0.13871E-01  0.15341E-01  0.17745E-01
-  0.19192E-01  0.19465E-01  0.19315E-01  0.19160E-01  0.19056E-01  0.19038E-01
-  0.19090E-01  0.19158E-01  0.19196E-01  0.19189E-01  0.19138E-01  0.19078E-01
-  0.19061E-01  0.19130E-01  0.19265E-01
-  0.19682E-01  0.19725E-01  0.19232E-01  0.17658E-01  0.15469E-01  0.14053E-01
-  0.13837E-01  0.13887E-01  0.13829E-01  0.14581E-01  0.16538E-01  0.18563E-01
-  0.19559E-01  0.19698E-01  0.19585E-01  0.19465E-01  0.19374E-01  0.19345E-01
-  0.19339E-01  0.19321E-01  0.19300E-01  0.19314E-01  0.19345E-01  0.19362E-01
-  0.19378E-01  0.19443E-01  0.19557E-01
-  0.19856E-01  0.19891E-01  0.19679E-01  0.18791E-01  0.17188E-01  0.15571E-01
-  0.14634E-01  0.14459E-01  0.14992E-01  0.16312E-01  0.18028E-01  0.19314E-01
-  0.19810E-01  0.19850E-01  0.19787E-01  0.19716E-01  0.19642E-01  0.19508E-01
-  0.19233E-01  0.18895E-01  0.18690E-01  0.18769E-01  0.19073E-01  0.19407E-01
-  0.19615E-01  0.19711E-01  0.19785E-01
-  0.19836E-01  0.19874E-01  0.19679E-01  0.18836E-01  0.17288E-01  0.15699E-01
-  0.14758E-01  0.14580E-01  0.15122E-01  0.16433E-01  0.18104E-01  0.19335E-01
-  0.19800E-01  0.19832E-01  0.19770E-01  0.19700E-01  0.19626E-01  0.19483E-01
-  0.19192E-01  0.18835E-01  0.18620E-01  0.18702E-01  0.19022E-01  0.19375E-01
-  0.19595E-01  0.19695E-01  0.19767E-01
-  0.19731E-01  0.19727E-01  0.19681E-01  0.19430E-01  0.18803E-01  0.17941E-01
-  0.17259E-01  0.17102E-01  0.17544E-01  0.18365E-01  0.19145E-01  0.19570E-01
-  0.19686E-01  0.19699E-01  0.19700E-01  0.19685E-01  0.19549E-01  0.19069E-01
-  0.18215E-01  0.17331E-01  0.16862E-01  0.17028E-01  0.17756E-01  0.18691E-01
-  0.19386E-01  0.19673E-01  0.19728E-01
-  0.19516E-01  0.19458E-01  0.19413E-01  0.19381E-01  0.19286E-01  0.19089E-01
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-  0.19384E-01  0.19416E-01  0.19462E-01
-  0.19734E-01  0.19730E-01  0.19677E-01  0.19389E-01  0.18694E-01  0.17759E-01
-  0.17030E-01  0.16863E-01  0.17332E-01  0.18215E-01  0.19069E-01  0.19548E-01
-  0.19685E-01  0.19699E-01  0.19699E-01  0.19686E-01  0.19570E-01  0.19146E-01
-  0.18366E-01  0.17546E-01  0.17104E-01  0.17261E-01  0.17942E-01  0.18805E-01
-  0.19431E-01  0.19682E-01  0.19729E-01
diff --git a/examples/basic_ace/cubes/tmp.pp02Be_ldos.cube b/examples/basic_ace/cubes/tmp.pp02Be_ldos.cube
deleted file mode 100644
index 5c74c3e6..00000000
--- a/examples/basic_ace/cubes/tmp.pp02Be_ldos.cube
+++ /dev/null
@@ -1,1628 +0,0 @@
- Cubefile created from PWScf calculation
-  Energy =  -2.5000 eV, broadening =   5.0000 eV
-    2    0.000000    0.000000    0.000000
-   18    0.237247    0.000000    0.000000
-   18   -0.118624    0.205462    0.000000
-   27    0.000000    0.000000    0.249855
-    4    4.000000    3.312469    0.606609    5.060068
-    4    4.000000   -1.177243    3.091711    1.686024
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-  0.25760E-01  0.25499E-01  0.25326E-01  0.25395E-01  0.25647E-01  0.25887E-01
-  0.25987E-01  0.26011E-01  0.26066E-01
-  0.26465E-01  0.26472E-01  0.26431E-01  0.26087E-01  0.25201E-01  0.23991E-01
-  0.23047E-01  0.22830E-01  0.23438E-01  0.24581E-01  0.25680E-01  0.26280E-01
-  0.26425E-01  0.26423E-01  0.26421E-01  0.26424E-01  0.26304E-01  0.25776E-01
-  0.24775E-01  0.23713E-01  0.23140E-01  0.23344E-01  0.24227E-01  0.25340E-01
-  0.26137E-01  0.26434E-01  0.26467E-01
diff --git a/examples/basic_ace/cubes/tmp.pp03Be_ldos.cube b/examples/basic_ace/cubes/tmp.pp03Be_ldos.cube
deleted file mode 100644
index 01835840..00000000
--- a/examples/basic_ace/cubes/tmp.pp03Be_ldos.cube
+++ /dev/null
@@ -1,1628 +0,0 @@
- Cubefile created from PWScf calculation
-  Energy =   0.0000 eV, broadening =   5.0000 eV
-    2    0.000000    0.000000    0.000000
-   18    0.237247    0.000000    0.000000
-   18   -0.118624    0.205462    0.000000
-   27    0.000000    0.000000    0.249855
-    4    4.000000    3.312469    0.606609    5.060068
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diff --git a/examples/basic_ace/cubes/tmp.pp04Be_ldos.cube b/examples/basic_ace/cubes/tmp.pp04Be_ldos.cube
deleted file mode 100644
index 88c22c62..00000000
--- a/examples/basic_ace/cubes/tmp.pp04Be_ldos.cube
+++ /dev/null
@@ -1,1628 +0,0 @@
- Cubefile created from PWScf calculation
-  Energy =   2.5000 eV, broadening =   5.0000 eV
-    2    0.000000    0.000000    0.000000
-   18    0.237247    0.000000    0.000000
-   18   -0.118624    0.205462    0.000000
-   27    0.000000    0.000000    0.249855
-    4    4.000000    3.312469    0.606609    5.060068
-    4    4.000000   -1.177243    3.091711    1.686024
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diff --git a/examples/basic_ace/cubes/tmp.pp05Be_ldos.cube b/examples/basic_ace/cubes/tmp.pp05Be_ldos.cube
deleted file mode 100644
index 409cd852..00000000
--- a/examples/basic_ace/cubes/tmp.pp05Be_ldos.cube
+++ /dev/null
@@ -1,1628 +0,0 @@
- Cubefile created from PWScf calculation
-  Energy =   5.0000 eV, broadening =   5.0000 eV
-    2    0.000000    0.000000    0.000000
-   18    0.237247    0.000000    0.000000
-   18   -0.118624    0.205462    0.000000
-   27    0.000000    0.000000    0.249855
-    4    4.000000    3.312469    0.606609    5.060068
-    4    4.000000   -1.177243    3.091711    1.686024
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diff --git a/examples/basic_ace/cubes/tmp.pp06Be_ldos.cube b/examples/basic_ace/cubes/tmp.pp06Be_ldos.cube
deleted file mode 100644
index 0c8a45d9..00000000
--- a/examples/basic_ace/cubes/tmp.pp06Be_ldos.cube
+++ /dev/null
@@ -1,1628 +0,0 @@
- Cubefile created from PWScf calculation
-  Energy =   7.5000 eV, broadening =   5.0000 eV
-    2    0.000000    0.000000    0.000000
-   18    0.237247    0.000000    0.000000
-   18   -0.118624    0.205462    0.000000
-   27    0.000000    0.000000    0.249855
-    4    4.000000    3.312469    0.606609    5.060068
-    4    4.000000   -1.177243    3.091711    1.686024
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-  0.45122E-01  0.45269E-01  0.45055E-01
diff --git a/examples/basic_ace/cubes/tmp.pp07Be_ldos.cube b/examples/basic_ace/cubes/tmp.pp07Be_ldos.cube
deleted file mode 100644
index 118db9bb..00000000
--- a/examples/basic_ace/cubes/tmp.pp07Be_ldos.cube
+++ /dev/null
@@ -1,1628 +0,0 @@
- Cubefile created from PWScf calculation
-  Energy =  10.0000 eV, broadening =   5.0000 eV
-    2    0.000000    0.000000    0.000000
-   18    0.237247    0.000000    0.000000
-   18   -0.118624    0.205462    0.000000
-   27    0.000000    0.000000    0.249855
-    4    4.000000    3.312469    0.606609    5.060068
-    4    4.000000   -1.177243    3.091711    1.686024
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diff --git a/examples/basic_ace/cubes/tmp.pp08Be_ldos.cube b/examples/basic_ace/cubes/tmp.pp08Be_ldos.cube
deleted file mode 100644
index cf531c14..00000000
--- a/examples/basic_ace/cubes/tmp.pp08Be_ldos.cube
+++ /dev/null
@@ -1,1628 +0,0 @@
- Cubefile created from PWScf calculation
-  Energy =  12.5000 eV, broadening =   5.0000 eV
-    2    0.000000    0.000000    0.000000
-   18    0.237247    0.000000    0.000000
-   18   -0.118624    0.205462    0.000000
-   27    0.000000    0.000000    0.249855
-    4    4.000000    3.312469    0.606609    5.060068
-    4    4.000000   -1.177243    3.091711    1.686024
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diff --git a/examples/basic_ace/cubes/tmp.pp09Be_ldos.cube b/examples/basic_ace/cubes/tmp.pp09Be_ldos.cube
deleted file mode 100644
index cf4da36d..00000000
--- a/examples/basic_ace/cubes/tmp.pp09Be_ldos.cube
+++ /dev/null
@@ -1,1628 +0,0 @@
- Cubefile created from PWScf calculation
-  Energy =  15.0000 eV, broadening =   5.0000 eV
-    2    0.000000    0.000000    0.000000
-   18    0.237247    0.000000    0.000000
-   18   -0.118624    0.205462    0.000000
-   27    0.000000    0.000000    0.249855
-    4    4.000000    3.312469    0.606609    5.060068
-    4    4.000000   -1.177243    3.091711    1.686024
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-  0.36120E-01  0.35914E-01  0.35502E-01
diff --git a/examples/basic_ace/cubes/tmp.pp10Be_ldos.cube b/examples/basic_ace/cubes/tmp.pp10Be_ldos.cube
deleted file mode 100644
index f549c721..00000000
--- a/examples/basic_ace/cubes/tmp.pp10Be_ldos.cube
+++ /dev/null
@@ -1,1628 +0,0 @@
- Cubefile created from PWScf calculation
-  Energy =  17.5000 eV, broadening =   5.0000 eV
-    2    0.000000    0.000000    0.000000
-   18    0.237247    0.000000    0.000000
-   18   -0.118624    0.205462    0.000000
-   27    0.000000    0.000000    0.249855
-    4    4.000000    3.312469    0.606609    5.060068
-    4    4.000000   -1.177243    3.091711    1.686024
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-  0.29246E-01  0.28476E-01  0.28027E-01  0.28194E-01  0.28878E-01  0.29615E-01
-  0.29869E-01  0.29553E-01  0.29112E-01
diff --git a/examples/basic_ace/cubes/tmp.pp11Be_ldos.cube b/examples/basic_ace/cubes/tmp.pp11Be_ldos.cube
deleted file mode 100644
index 2ab36ce6..00000000
--- a/examples/basic_ace/cubes/tmp.pp11Be_ldos.cube
+++ /dev/null
@@ -1,1628 +0,0 @@
- Cubefile created from PWScf calculation
-  Energy =  20.0000 eV, broadening =   5.0000 eV
-    2    0.000000    0.000000    0.000000
-   18    0.237247    0.000000    0.000000
-   18   -0.118624    0.205462    0.000000
-   27    0.000000    0.000000    0.249855
-    4    4.000000    3.312469    0.606609    5.060068
-    4    4.000000   -1.177243    3.091711    1.686024
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-  0.21814E-01  0.20693E-01  0.20071E-01  0.19979E-01  0.20354E-01  0.21010E-01
-  0.21655E-01  0.22086E-01  0.22264E-01  0.22214E-01  0.21924E-01  0.21383E-01
-  0.20707E-01  0.20166E-01  0.20020E-01
-  0.21236E-01  0.21529E-01  0.22218E-01  0.22986E-01  0.23424E-01  0.23446E-01
-  0.23300E-01  0.23247E-01  0.23347E-01  0.23430E-01  0.23203E-01  0.22555E-01
-  0.21769E-01  0.21260E-01  0.21206E-01  0.21609E-01  0.22326E-01  0.22986E-01
-  0.23292E-01  0.23292E-01  0.23230E-01  0.23263E-01  0.23335E-01  0.23220E-01
-  0.22731E-01  0.21998E-01  0.21410E-01
-  0.21732E-01  0.21361E-01  0.21383E-01  0.21663E-01  0.21924E-01  0.21986E-01
-  0.21916E-01  0.21882E-01  0.21935E-01  0.21945E-01  0.21766E-01  0.21453E-01
-  0.21272E-01  0.21440E-01  0.22026E-01  0.22967E-01  0.23838E-01  0.24079E-01
-  0.23699E-01  0.23218E-01  0.22997E-01  0.23076E-01  0.23456E-01  0.23966E-01
-  0.24092E-01  0.23496E-01  0.22517E-01
-  0.22560E-01  0.22085E-01  0.21939E-01  0.21983E-01  0.21953E-01  0.21725E-01
-  0.21455E-01  0.21379E-01  0.21565E-01  0.21834E-01  0.21957E-01  0.21912E-01
-  0.21930E-01  0.22231E-01  0.22882E-01  0.23773E-01  0.24376E-01  0.24141E-01
-  0.23286E-01  0.22530E-01  0.22232E-01  0.22335E-01  0.22881E-01  0.23779E-01
-  0.24411E-01  0.24201E-01  0.23367E-01
-  0.22183E-01  0.21103E-01  0.20394E-01  0.20011E-01  0.19833E-01  0.19709E-01
-  0.19600E-01  0.19567E-01  0.19641E-01  0.19753E-01  0.19885E-01  0.20139E-01
-  0.20674E-01  0.21561E-01  0.22815E-01  0.24092E-01  0.24523E-01  0.23806E-01
-  0.22980E-01  0.23025E-01  0.23436E-01  0.23277E-01  0.22920E-01  0.23351E-01
-  0.24301E-01  0.24498E-01  0.23534E-01
-  0.21445E-01  0.19916E-01  0.18811E-01  0.18103E-01  0.17727E-01  0.17550E-01
-  0.17470E-01  0.17452E-01  0.17498E-01  0.17615E-01  0.17873E-01  0.18397E-01
-  0.19296E-01  0.20611E-01  0.22297E-01  0.23726E-01  0.23872E-01  0.23057E-01
-  0.23277E-01  0.25354E-01  0.27190E-01  0.26520E-01  0.24204E-01  0.22959E-01
-  0.23504E-01  0.24013E-01  0.23135E-01
-  0.20586E-01  0.18797E-01  0.17480E-01  0.16627E-01  0.16168E-01  0.15962E-01
-  0.15886E-01  0.15872E-01  0.15915E-01  0.16045E-01  0.16360E-01  0.16999E-01
-  0.18077E-01  0.19635E-01  0.21559E-01  0.23017E-01  0.22993E-01  0.22428E-01
-  0.24016E-01  0.28211E-01  0.31437E-01  0.30273E-01  0.26001E-01  0.22870E-01
-  0.22639E-01  0.23209E-01  0.22436E-01
-  0.19848E-01  0.18001E-01  0.16659E-01  0.15821E-01  0.15410E-01  0.15263E-01
-  0.15230E-01  0.15228E-01  0.15245E-01  0.15323E-01  0.15583E-01  0.16191E-01
-  0.17275E-01  0.18876E-01  0.20863E-01  0.22365E-01  0.22377E-01  0.22005E-01
-  0.24096E-01  0.28964E-01  0.32612E-01  0.31300E-01  0.26425E-01  0.22662E-01
-  0.22083E-01  0.22561E-01  0.21757E-01
-  0.19372E-01  0.17661E-01  0.16483E-01  0.15817E-01  0.15563E-01  0.15541E-01
-  0.15584E-01  0.15599E-01  0.15570E-01  0.15549E-01  0.15668E-01  0.16109E-01
-  0.17023E-01  0.18468E-01  0.20361E-01  0.21952E-01  0.22220E-01  0.21846E-01
-  0.23210E-01  0.26848E-01  0.29673E-01  0.28654E-01  0.24929E-01  0.22230E-01
-  0.21990E-01  0.22270E-01  0.21265E-01
-  0.19150E-01  0.17765E-01  0.16923E-01  0.16567E-01  0.16574E-01  0.16746E-01
-  0.16902E-01  0.16939E-01  0.16843E-01  0.16667E-01  0.16556E-01  0.16710E-01
-  0.17299E-01  0.18405E-01  0.20024E-01  0.21661E-01  0.22359E-01  0.22103E-01
-  0.22362E-01  0.23936E-01  0.25335E-01  0.24826E-01  0.23068E-01  0.22096E-01
-  0.22291E-01  0.22172E-01  0.20894E-01
-  0.19067E-01  0.18173E-01  0.17805E-01  0.17889E-01  0.18260E-01  0.18682E-01
-  0.18966E-01  0.19027E-01  0.18856E-01  0.18489E-01  0.18068E-01  0.17815E-01
-  0.17943E-01  0.18562E-01  0.19722E-01  0.21213E-01  0.22318E-01  0.22539E-01
-  0.22380E-01  0.22561E-01  0.22879E-01  0.22760E-01  0.22436E-01  0.22466E-01
-  0.22541E-01  0.21869E-01  0.20459E-01
-  0.18996E-01  0.18698E-01  0.18917E-01  0.19531E-01  0.20263E-01  0.20839E-01
-  0.21150E-01  0.21209E-01  0.21030E-01  0.20584E-01  0.19906E-01  0.19194E-01
-  0.18752E-01  0.18783E-01  0.19352E-01  0.20424E-01  0.21632E-01  0.22422E-01
-  0.22654E-01  0.22641E-01  0.22635E-01  0.22640E-01  0.22666E-01  0.22606E-01
-  0.22114E-01  0.21057E-01  0.19841E-01
-  0.18862E-01  0.19204E-01  0.20051E-01  0.21112E-01  0.21968E-01  0.22430E-01
-  0.22599E-01  0.22622E-01  0.22534E-01  0.22237E-01  0.21574E-01  0.20572E-01
-  0.19566E-01  0.18955E-01  0.18893E-01  0.19381E-01  0.20295E-01  0.21284E-01
-  0.22004E-01  0.22375E-01  0.22503E-01  0.22467E-01  0.22238E-01  0.21702E-01
-  0.20820E-01  0.19815E-01  0.19081E-01
-  0.18683E-01  0.19638E-01  0.21002E-01  0.22234E-01  0.22901E-01  0.23108E-01
-  0.23167E-01  0.23175E-01  0.23126E-01  0.23015E-01  0.22615E-01  0.21644E-01
-  0.20271E-01  0.19067E-01  0.18406E-01  0.18322E-01  0.18752E-01  0.19515E-01
-  0.20316E-01  0.20904E-01  0.21166E-01  0.21083E-01  0.20657E-01  0.19944E-01
-  0.19126E-01  0.18497E-01  0.18313E-01
-  0.18575E-01  0.20025E-01  0.21672E-01  0.22794E-01  0.23173E-01  0.23330E-01
-  0.23599E-01  0.23678E-01  0.23429E-01  0.23197E-01  0.23006E-01  0.22288E-01
-  0.20827E-01  0.19201E-01  0.18035E-01  0.17486E-01  0.17492E-01  0.17916E-01
-  0.18517E-01  0.19040E-01  0.19297E-01  0.19215E-01  0.18815E-01  0.18228E-01
-  0.17685E-01  0.17450E-01  0.17715E-01
-  0.18698E-01  0.20444E-01  0.22158E-01  0.23054E-01  0.23249E-01  0.23641E-01
-  0.24378E-01  0.24592E-01  0.23966E-01  0.23316E-01  0.23122E-01  0.22672E-01
-  0.21307E-01  0.19473E-01  0.17976E-01  0.17103E-01  0.16818E-01  0.16994E-01
-  0.17405E-01  0.17805E-01  0.18011E-01  0.17946E-01  0.17634E-01  0.17206E-01
-  0.16887E-01  0.16924E-01  0.17500E-01
-  0.19159E-01  0.20989E-01  0.22648E-01  0.23345E-01  0.23413E-01  0.23945E-01
-  0.24955E-01  0.25246E-01  0.24405E-01  0.23508E-01  0.23314E-01  0.23062E-01
-  0.21837E-01  0.19978E-01  0.18364E-01  0.17348E-01  0.16914E-01  0.16949E-01
-  0.17241E-01  0.17556E-01  0.17720E-01  0.17670E-01  0.17425E-01  0.17103E-01
-  0.16917E-01  0.17103E-01  0.17828E-01
-  0.19949E-01  0.21662E-01  0.23203E-01  0.23785E-01  0.23664E-01  0.23899E-01
-  0.24630E-01  0.24853E-01  0.24208E-01  0.23623E-01  0.23674E-01  0.23560E-01
-  0.22444E-01  0.20705E-01  0.19196E-01  0.18246E-01  0.17823E-01  0.17823E-01
-  0.18058E-01  0.18320E-01  0.18458E-01  0.18418E-01  0.18217E-01  0.17954E-01
-  0.17818E-01  0.18019E-01  0.18705E-01
-  0.20924E-01  0.22313E-01  0.23662E-01  0.24207E-01  0.23916E-01  0.23601E-01
-  0.23680E-01  0.23733E-01  0.23570E-01  0.23656E-01  0.24058E-01  0.23995E-01
-  0.22974E-01  0.21511E-01  0.20327E-01  0.19634E-01  0.19388E-01  0.19492E-01
-  0.19747E-01  0.19968E-01  0.20071E-01  0.20046E-01  0.19892E-01  0.19647E-01
-  0.19450E-01  0.19509E-01  0.19979E-01
-  0.21838E-01  0.22707E-01  0.23717E-01  0.24240E-01  0.23974E-01  0.23350E-01
-  0.22924E-01  0.22835E-01  0.23067E-01  0.23621E-01  0.24136E-01  0.24012E-01
-  0.23163E-01  0.22163E-01  0.21493E-01  0.21237E-01  0.21338E-01  0.21603E-01
-  0.21778E-01  0.21787E-01  0.21747E-01  0.21774E-01  0.21822E-01  0.21748E-01
-  0.21513E-01  0.21303E-01  0.21373E-01
-  0.22438E-01  0.22651E-01  0.23134E-01  0.23516E-01  0.23420E-01  0.22919E-01
-  0.22437E-01  0.22316E-01  0.22629E-01  0.23163E-01  0.23490E-01  0.23313E-01
-  0.22817E-01  0.22442E-01  0.22413E-01  0.22734E-01  0.23203E-01  0.23404E-01
-  0.23136E-01  0.22657E-01  0.22369E-01  0.22479E-01  0.22919E-01  0.23356E-01
-  0.23405E-01  0.23025E-01  0.22590E-01
diff --git a/mala/descriptors/ace.py b/mala/descriptors/ace.py
index 8da0bd0a..70cbb759 100755
--- a/mala/descriptors/ace.py
+++ b/mala/descriptors/ace.py
@@ -21,6 +21,7 @@
 import mala.descriptors.wigner_coupling as wigner_coupling
 import mala.descriptors.cg_coupling as cg_coupling
 
+
 class ACE(Descriptor):
     """Class for calculation and parsing of bispectrum descriptors.
 
@@ -221,8 +222,8 @@ def __init__(self, parameters):
         ]
 
         topfile = cg_coupling.__file__
-        top_dir = topfile.split('/cg')[0]
-        lib_path = '%s' % top_dir
+        top_dir = topfile.split("/cg")[0]
+        lib_path = "%s" % top_dir
         self.lib_path = lib_path
 
         self.Wigner_3j = self.init_wigner_3j(
@@ -236,24 +237,29 @@ def __init__(self, parameters):
         self.ncols0 = 3
         self.couplings = None
 
-        assert not self.parameters.ace_types_like_snap, "Using the same 'element' type for atoms and grid points is not permitted for standar d mala models"
-        if self.parameters.ace_types_like_snap and "G" in self.parameters.ace_elements:
-            raise Exception("for types_like_snap = True, you must remove the separate element type for grid points")
-
-        if len(self.parameters.ace_elements) != len(self.parameters.ace_reference_ens):
-            raise Exception("Reference ensemble must match length of element list!")
+        assert (
+            not self.parameters.ace_types_like_snap
+        ), "Using the same 'element' type for atoms and grid points is not permitted for standar d mala models"
+        if (
+            self.parameters.ace_types_like_snap
+            and "G" in self.parameters.ace_elements
+        ):
+            raise Exception(
+                "for types_like_snap = True, you must remove the separate element type for grid points"
+            )
 
+        if len(self.parameters.ace_elements) != len(
+            self.parameters.ace_reference_ens
+        ):
+            raise Exception(
+                "Reference ensemble must match length of element list!"
+            )
 
     @property
     def data_name(self):
         """Get a string that describes the target (for e.g. metadata)."""
         return "ACE"
 
-    @property
-    def feature_size(self):
-        """Get the feature dimension of this data."""
-        return self.fingerprint_length
-
     @staticmethod
     def convert_units(array, in_units="None"):
         """
@@ -331,18 +337,17 @@ def __calculate_lammps(self, outdir, **kwargs):
         keep_logs = kwargs.get("keep_logs", True)
 
         lammps_format = "lammps-data"
-        self.lammps_temporary_input = os.path.join(
-            outdir, "lammps_input_" + self.calculation_timestamp + ".tmp"
-        )
+        self.setup_lammps_tmp_files("acegrid", outdir)
+
         ase.io.write(
-            self.lammps_temporary_input, self.atoms, format=lammps_format
+            self._lammps_temporary_input, self._atoms, format=lammps_format
         )
 
         nx = self.grid_dimensions[0]
         ny = self.grid_dimensions[1]
         nz = self.grid_dimensions[2]
 
-        # calculate the coupling coefficients
+        # TODO: Save the coupling coefficients.
         if self.couplings != None:
             coupling_coeffs = self.couplings
         else:
@@ -366,10 +371,6 @@ def __calculate_lammps(self, outdir, **kwargs):
                 "rcutfac": self.maxrc,
             }
 
-        self.lammps_temporary_log = os.path.join(
-            outdir,
-            "lammps_acegrid_log_" + self.calculation_timestamp + ".tmp",
-        )
         lmp = self._setup_lammps(nx, ny, nz, lammps_dict)
 
         # An empty string means that the user wants to use the standard input.
@@ -433,9 +434,9 @@ def __calculate_lammps(self, outdir, **kwargs):
                 lammps_constants.LMP_STYLE_LOCAL,
                 lammps_constants.LMP_SIZE_COLS,
             )
-            if ncols_local != self.fingerprint_length + 3:
-                self.fingerprint_length = ncols_local - 3
-                #raise Exception("Inconsistent number of features.")
+            if ncols_local != self.feature_size + 3:
+                self.feature_size = ncols_local - 3
+                # raise Exception("Inconsistent number of features.")
 
             ace_descriptors_np = extract_compute_np(
                 lmp,
@@ -497,7 +498,7 @@ def calculate_coupling_coeffs(self):
             lmbda
         ), "you must have rcutfac and lmbda defined for each bond type"
 
-        #printout("global max cutoff (angstrom)", max(rcutfac))
+        # printout("global max cutoff (angstrom)", max(rcutfac))
         rcinner = [0.0] * len(self.bonds)
         drcinner = [0.0] * len(self.bonds)
 
@@ -535,9 +536,13 @@ def calculate_coupling_coeffs(self):
         nus, limit_nus = self.calc_limit_nus()
 
         if not self.parameters.ace_types_like_snap:
-            #NOTE to use unique ACE types for gridpoints, we must subtract off 
+            # NOTE to use unique ACE types for gridpoints, we must subtract off
             #  dummy descriptor counts (for non-grid element types)
-            self.fingerprint_length = self.ncols0 + len(limit_nus) - (len(self.parameters.ace_elements)-1)
+            self.fingerprint_length = (
+                self.ncols0
+                + len(limit_nus)
+                - (len(self.parameters.ace_elements) - 1)
+            )
             # permutation symmetry adapted ACE labels
             Apot = AcePot(
                 self.parameters.ace_elements,
@@ -558,7 +563,7 @@ def calculate_coupling_coeffs(self):
             Apot.write_pot("coupling_coefficients")
 
         # add case for full basis separately
-        #NOTE that this basis evaluates grid-atom and atom-atom descriptors that are not needed in the current implementation of MALA
+        # NOTE that this basis evaluates grid-atom and atom-atom descriptors that are not needed in the current implementation of MALA
         elif self.parameters.ace_types_like_snap:
             self.fingerprint_length = self.ncols0 + len(nus)
             # permutation symmetry adapted ACE labels
@@ -578,7 +583,6 @@ def calculate_coupling_coeffs(self):
             )
             Apot.write_pot("coupling_coefficients")
 
-
     def calc_limit_nus(self):
         ranked_chem_nus = []
         for ind, rank in enumerate(self.parameters.ace_ranks):
@@ -646,9 +650,9 @@ def calc_limit_nus(self):
                 if self.parameters.ace_padfunc:
                     for muii in musins:
                         limit_nus.append(byattyp["%d" % muii][0])
-        #printout(
+        # printout(
         #    "all basis functions", len(nus), "grid subset", len(limit_nus)
-        #)
+        # )
 
         return nus, limit_nus
 
@@ -789,7 +793,7 @@ def wigner_3j(self, j1, m1, j2, m2, j3, m3):
     def init_wigner_3j(self, lmax):
         # returns dictionary of all cg coefficients to be used at a given value of lmax
         try:
-            with open('%s/wig.pkl' % self.lib_path,'rb') as readinwig:
+            with open("%s/wig.pkl" % self.lib_path, "rb") as readinwig:
                 cg = pickle.load(readinwig)
         except FileNotFoundError:
             cg = {}
@@ -810,14 +814,14 @@ def init_wigner_3j(self, lmax):
                                     cg[key] = self.wigner_3j(
                                         l1, m1, l2, m2, l3, m3
                                     )
-            with open('%s/wig.pkl' % self.lib_path,'wb') as writewig:
-                pickle.dump(cg,writewig)
+            with open("%s/wig.pkl" % self.lib_path, "wb") as writewig:
+                pickle.dump(cg, writewig)
         return cg
 
     def init_clebsch_gordan(self, lmax):
         # returns dictionary of all cg coefficients to be used at a given value of lmax
         try:
-            with open('%s/cg.pkl' % self.lib_path,'rb') as readincg:
+            with open("%s/cg.pkl" % self.lib_path, "rb") as readincg:
                 cg = pickle.load(readincg)
         except FileNotFoundError:
             cg = {}
@@ -838,9 +842,9 @@ def init_clebsch_gordan(self, lmax):
                                     cg[key] = self.clebsch_gordan(
                                         l1, m1, l2, m2, l3, m3
                                     )
-            with open('%s/cg.pkl' % self.lib_path,'wb') as writecg:
+            with open("%s/cg.pkl" % self.lib_path, "wb") as writecg:
                 pickle.dump(cg, writecg)
-            #pickle.dump(cg,'cg.pkl')
+            # pickle.dump(cg,'cg.pkl')
         return cg
 
     def clebsch_gordan(self, j1, m1, j2, m2, j3, m3):
@@ -906,3 +910,11 @@ def clebsch_gordan(self, j1, m1, j2, m2, j3, m3):
 
         else:
             return 0.0
+
+    def _read_feature_dimension_from_json(self, json_dict):
+        nus, limit_nus = self.calc_limit_nus()
+
+        if self.parameters.descriptors_contain_xyz:
+            return len(limit_nus) - (len(self.parameters.ace_elements) - 1)
+        else:
+            return len(limit_nus) - (len(self.parameters.ace_elements) - 1) + 3
diff --git a/mala/descriptors/descriptor.py b/mala/descriptors/descriptor.py
index 68cf054a..34f6a459 100644
--- a/mala/descriptors/descriptor.py
+++ b/mala/descriptors/descriptor.py
@@ -79,9 +79,7 @@ def __new__(cls, params: Parameters = None):
             if params.descriptors.descriptor_type == "ACE":
                 from mala.descriptors.ace import ACE
 
-                descriptors = super(Descriptor, ACE).__new__(
-                    ACE
-                )
+                descriptors = super(Descriptor, ACE).__new__(ACE)
 
             if params.descriptors.descriptor_type == "MinterpyDescriptors":
                 from mala.descriptors.minterpy_descriptors import (