
  ___ ___ ___ _ _ _  
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 |__ |  _|___|_____|  19.8.1
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User:   hhkri@c140.nifl.fysik.dtu.dk
Date:   Tue Jun 28 15:33:09 2022
Arch:   x86_64
Pid:    93481
Python: 3.6.6
gpaw:   /home/modules/software/GPAW/19.8.1-intel-2018b-ASE-3.18.0-Python-3.6.6/lib/python3.6/site-packages/gpaw
_gpaw:  /home/modules/software/GPAW/19.8.1-intel-2018b-ASE-3.18.0-Python-3.6.6/bin/
        gpaw-python
ase:    /home/modules/software/ASE/3.18.0-intel-2018b-Python-3.6.6/lib/python3.6/site-packages/ase (version 3.18.0)
numpy:  /home/modules/software/Python/3.6.6-intel-2018b/lib/python3.6/site-packages/numpy-1.15.0-py3.6-linux-x86_64.egg/numpy (version 1.15.0)
scipy:  /home/modules/software/Python/3.6.6-intel-2018b/lib/python3.6/site-packages/scipy-1.1.0-py3.6-linux-x86_64.egg/scipy (version 1.1.0)
libxc:  3.0.1
units:  Angstrom and eV
cores:  40

Input parameters:
  poissonsolver: {dipolelayer: xy}

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Cu-setup:
  name: Copper
  id: f1c4d45d90492f1bbfdcb091e8418fdf
  Z: 29
  valence: 11
  core: 18
  charge: 0.0
  file: /home/modules/software/GPAW-setups/0.9.20000/Cu.PBE.gz
  compensation charges: gauss, rc=0.33, lmax=2
  cutoffs: 2.06(filt), 2.43(core),
  valence states:
                energy  radius
    4s(1.00)    -4.609   1.164
    4p(0.00)    -0.698   1.164
    3d(10.00)    -5.039   1.058
    *s          22.603   1.164
    *p          26.513   1.164
    *d          22.172   1.058

  Using partial waves for Cu as LCAO basis

H-setup:
  name: Hydrogen
  id: d65de229564ff8ea4db303e23b6d1ecf
  Z: 1
  valence: 1
  core: 0
  charge: 0.0
  file: /home/modules/software/GPAW-setups/0.9.20000/H.PBE.gz
  compensation charges: gauss, rc=0.15, lmax=2
  cutoffs: 0.85(filt), 0.53(core),
  valence states:
                energy  radius
    1s(1.00)    -6.494   0.476
    *s          20.717   0.476
    *p           0.000   0.476

  Using partial waves for H as LCAO basis

O-setup:
  name: Oxygen
  id: 32ecd46bf208036f09c70b0ec9a88b78
  Z: 8
  valence: 6
  core: 2
  charge: 0.0
  file: /home/modules/software/GPAW-setups/0.9.20000/O.PBE.gz
  compensation charges: gauss, rc=0.21, lmax=2
  cutoffs: 1.17(filt), 0.83(core),
  valence states:
                energy  radius
    2s(2.00)   -23.961   0.688
    2p(4.00)    -9.029   0.598
    *s           3.251   0.688
    *p          18.182   0.598
    *d           0.000   0.619

  Using partial waves for O as LCAO basis

Reference energy: -4355150.169244

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

Convergence criteria:
  Maximum total energy change: 0.0005 eV / electron
  Maximum integral of absolute density change: 0.0001 electrons
  Maximum integral of absolute eigenstate change: 4e-08 eV^2
  Maximum number of iterations: 333

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 124649, 124794
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Eigensolver
   Davidson(niter=2, smin=None, normalize=True) 

Densities:
  Coarse grid: 72*42*240 grid
  Fine grid: 144*84*480 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 144*84*480 grid
  Using the PBE Exchange-Correlation functional
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 378.41 MiB
  Calculator: 2955.66 MiB
    Density: 79.70 MiB
      Arrays: 28.79 MiB
      Localized functions: 39.83 MiB
      Mixer: 11.07 MiB
    Hamiltonian: 19.90 MiB
      Arrays: 18.83 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 1.08 MiB
    Wavefunctions: 2856.06 MiB
      Arrays psit_nG: 1365.32 MiB
      Eigensolver: 1453.30 MiB
      Projections: 4.62 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 28.45 MiB

Total number of cores used: 40
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 5

Number of atoms: 147
Number of atomic orbitals: 963
Number of bands in calculation: 717
Bands to converge: occupied states only
Number of valence electrons: 1187

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
  717 bands from LCAO basis set

      .-------------------------------------.  
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 |    |          HO        H        HO H    |  
 |    H          H    H O          H       O|  
 |    |O   H  OHO      H  HO  H  HO       H |  
 |   H| H     H    H     H       H    H     |  
 | H  |  Cu   HCu    OH     Cu    Cu    Ou  |  
 | H O|  H Ou    Cu    CO   H Ou    Cu    Cu|  
 |   H|    H         H  H      H        H   |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    Cu    CCu   CCu    CCu   CCu  |  
 |    |                                     |  
 |    | CCu   CCu    CCu   CCu   CCu    CCu |  
 |   Cu   CCu   CCu    CCu   CCu   CCu    Cu|  
 |    |                                     |  
 |    Cu   CCu   CCu   CuCu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   CCu    CCu   CCu   |  
 |    |                                     |  
 |    | Cu     Cu    Cu    Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu    Cu    Cu     Cu      |  
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 |    .-------------------------------------.  
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 *-------------------------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.144710    1.462035   14.201749    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.431821    3.680313   14.192676    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.726408    1.458266   14.177942    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023889    3.680861   14.202285    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.315788    4.373150   16.357639    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.985875    2.158866   16.276654    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.721102    4.403171   16.257944    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.447071    2.164510   16.273724    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728626    5.908276   14.184589    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.009490    8.128216   14.182921    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294789    5.891956   14.199842    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578402    8.129245   14.169564    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577408    6.637150   16.248612    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290267    8.844627   16.269049    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.011211    6.614272   16.284764    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302926    1.457003   14.197686    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585175    3.683984   14.179143    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.141244    4.388283   16.316599    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577893    2.180687   16.308664    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156075    5.897891   14.196799    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.439965    8.129945   14.178183    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717194    8.841575   16.256633    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433495    6.621333   16.279552    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146026    8.855805   16.264769    ( 0.0000,  0.0000,  0.0000)
  48 H      0.304743    2.346077   19.516980    ( 0.0000,  0.0000,  0.0000)
  49 H      7.496680    3.479354   17.503751    ( 0.0000,  0.0000,  0.0000)
  50 H      6.690604    2.879725   19.706193    ( 0.0000,  0.0000,  0.0000)
  51 H      3.052730    4.874745   19.719639    ( 0.0000,  0.0000,  0.0000)
  52 H      4.184057    4.683459   18.634307    ( 0.0000,  0.0000,  0.0000)
  53 H      0.710602    4.486634   19.602047    ( 0.0000,  0.0000,  0.0000)
  54 H      1.436875    5.412382   18.562225    ( 0.0000,  0.0000,  0.0000)
  55 H      4.921862    1.705772   20.289509    ( 0.0000,  0.0000,  0.0000)
  56 H      4.764451    3.273504   20.359767    ( 0.0000,  0.0000,  0.0000)
  57 H      0.377594    6.686639   19.689986    ( 0.0000,  0.0000,  0.0000)
  58 H      7.469644    7.248941   18.597987    ( 0.0000,  0.0000,  0.0000)
  59 H      6.756729    7.155680   20.034625    ( 0.0000,  0.0000,  0.0000)
  60 H      3.063622    9.342202   19.704096    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194598    9.140983   18.623714    ( 0.0000,  0.0000,  0.0000)
  62 H      0.768932    8.958974   19.716363    ( 0.0000,  0.0000,  0.0000)
  63 H      1.382823    9.796423   18.549509    ( 0.0000,  0.0000,  0.0000)
  64 H      4.902570    6.145513   20.301532    ( 0.0000,  0.0000,  0.0000)
  65 H      4.790595    7.728077   20.326820    ( 0.0000,  0.0000,  0.0000)
  66 O      7.552657    3.056261   19.149309    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041452    4.706197   19.619950    ( 0.0000,  0.0000,  0.0000)
  68 O      1.332851    0.878753   19.551045    ( 0.0000,  0.0000,  0.0000)
  69 O      5.381835    2.529917   20.620811    ( 0.0000,  0.0000,  0.0000)
  70 O      7.693866    7.282756   19.568188    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049233    9.150236   19.609267    ( 0.0000,  0.0000,  0.0000)
  72 O      1.323932    5.311478   19.554124    ( 0.0000,  0.0000,  0.0000)
  73 O      5.361950    6.967221   20.645532    ( 0.0000,  0.0000,  0.0000)
  74 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  78 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  82 Cu     8.864191    1.460653   14.184860    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.145735    3.683713   14.204153    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.447317    1.457219   14.180456    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.740141    3.678793   14.208358    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.035475    4.360199   16.403789    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.705189    2.154289   16.291205    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.438208    4.399284   16.264757    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.167476    2.155509   16.263151    ( 0.0000,  0.0000,  0.0000)
  90 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  94 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  97 Cu    11.445942    5.903854   14.188437    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.728932    8.125088   14.183042    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.012631    5.885612   14.212937    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.291611    8.129783   14.181444    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.294074    6.636107   16.275894    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.003686    8.841623   16.283925    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.731193    6.607589   16.290497    ( 0.0000,  0.0000,  0.0000)
 104 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 106 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 108 Cu    14.017514    1.455091   14.203337    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292032    3.681231   14.184516    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.835880    4.374874   16.355832    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.284834    2.193832   16.351746    ( 0.0000,  0.0000,  0.0000)
 112 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 114 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 117 Cu     8.872614    5.893818   14.202932    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.162102    8.125516   14.171895    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.437151    8.835222   16.261749    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.152889    6.615256   16.275698    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.862309    8.844022   16.223376    ( 0.0000,  0.0000,  0.0000)
 122 H      8.082249    2.211579   19.298768    ( 0.0000,  0.0000,  0.0000)
 123 H     15.045178    3.376509   17.632243    ( 0.0000,  0.0000,  0.0000)
 124 H     14.290198    3.036914   19.819516    ( 0.0000,  0.0000,  0.0000)
 125 H     10.652363    5.188770   19.672559    ( 0.0000,  0.0000,  0.0000)
 126 H     11.918267    5.278743   18.606943    ( 0.0000,  0.0000,  0.0000)
 127 H      8.653584    4.304928   19.631256    ( 0.0000,  0.0000,  0.0000)
 128 H     12.395549    2.030994   20.269021    ( 0.0000,  0.0000,  0.0000)
 129 H     12.341282    3.619473   20.305531    ( 0.0000,  0.0000,  0.0000)
 130 H      8.680814    5.919565   19.764382    ( 0.0000,  0.0000,  0.0000)
 131 H     15.029092    7.546106   18.599755    ( 0.0000,  0.0000,  0.0000)
 132 H     13.769302    7.266797   20.289445    ( 0.0000,  0.0000,  0.0000)
 133 H     10.719104    9.417943   19.616190    ( 0.0000,  0.0000,  0.0000)
 134 H     11.956681    9.367047   18.622952    ( 0.0000,  0.0000,  0.0000)
 135 H      8.503168    8.755287   19.599777    ( 0.0000,  0.0000,  0.0000)
 136 H      9.090987    9.559851   18.378858    ( 0.0000,  0.0000,  0.0000)
 137 H     12.299434    6.300370   20.153486    ( 0.0000,  0.0000,  0.0000)
 138 H     12.337822    8.040963   20.284644    ( 0.0000,  0.0000,  0.0000)
 139 O     15.186295    3.174170   19.314250    ( 0.0000,  0.0000,  0.0000)
 140 O     11.737478    5.254293   19.590526    ( 0.0000,  0.0000,  0.0000)
 141 O      9.051613    0.689418   19.381203    ( 0.0000,  0.0000,  0.0000)
 142 O     12.873423    2.836465   20.618162    ( 0.0000,  0.0000,  0.0000)
 143 O     15.208816    7.520621   19.586781    ( 0.0000,  0.0000,  0.0000)
 144 O     11.741804    9.367186   19.599584    ( 0.0000,  0.0000,  0.0000)
 145 O      9.259777    5.091509   19.818065    ( 0.0000,  0.0000,  0.0000)
 146 O     12.805477    7.190361   20.646675    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    no     0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:37:45  +0.54   +inf  -636.426267    3             
iter:   2  15:39:18  -1.18  -1.12  -642.735393    39            
iter:   3  15:40:51  -1.11  -1.12  -612.518222    40            
iter:   4  15:42:23  -0.34  -1.17  -662.401922    38            
iter:   5  15:43:56  -2.34  -1.28  -611.272440    4             
iter:   6  15:45:29  -1.30  -1.42  -562.834102    37            
iter:   7  15:47:02  -1.85  -1.57  -546.379739    37            
iter:   8  15:48:35  -2.37  -1.69  -547.248549    35            
iter:   9  15:50:08  -3.74  -1.63  -546.707524    2             
iter:  10  15:51:41  -1.45  -1.64  -544.849103    34            
iter:  11  15:53:14  -1.65  -1.67  -546.733262    37            
iter:  12  15:54:47  -2.68  -1.74  -543.642517    4             
iter:  13  15:56:19  -2.87  -1.76  -545.801681    36            
iter:  14  15:57:52  -2.11  -1.75  -557.764747    36            
iter:  15  15:59:25  -2.66  -1.57  -562.286591    4             
iter:  16  16:00:58  -2.80  -1.53  -554.327845    35            
iter:  17  16:02:31  -2.21  -1.58  -546.471070    3             
iter:  18  16:04:03  -1.79  -1.72  -538.194144    36            
iter:  19  16:05:36  -2.91  -2.18  -537.276987    3             
iter:  20  16:07:09  -2.01  -2.26  -538.859704    4             
iter:  21  16:08:42  -3.01  -2.10  -537.348850    3             
iter:  22  16:10:15  -3.02  -2.29  -536.763080    3             
iter:  23  16:11:47  -2.52  -2.43  -538.528917    36            
iter:  24  16:13:20  -3.99  -2.04  -537.806225    3             
iter:  25  16:14:53  -3.71  -2.10  -538.226810    3             
iter:  26  16:16:26  -3.37  -2.07  -537.028181    3             
iter:  27  16:17:59  -4.32  -2.27  -536.876256    2             
iter:  28  16:19:32  -3.60  -2.31  -536.568110    3             
iter:  29  16:21:04  -3.64  -2.41  -536.514298    3             
iter:  30  16:22:37  -2.68  -2.46  -537.081223    4             
iter:  31  16:24:10  -3.51  -2.25  -536.487698    3             
iter:  32  16:25:43  -3.77  -2.56  -536.332753    3             
iter:  33  16:27:16  -3.99  -2.96  -536.292944    3             
iter:  34  16:28:48  -4.13  -3.24  -536.308017    3             
iter:  35  16:30:21  -5.44  -3.06  -536.292631    3             
iter:  36  16:31:54  -4.90  -3.27  -536.284381    3             
iter:  37  16:33:27  -5.59  -3.79  -536.284458    3             
iter:  38  16:34:59  -5.55  -3.77  -536.284971    3             
iter:  39  16:36:32  -6.96  -3.71  -536.284442    2             
iter:  40  16:38:05  -6.29  -3.83  -536.284067    2             
iter:  41  16:39:38  -6.94  -4.05  -536.284076    2             
iter:  42  16:41:11  -7.04  -4.25  -536.284242    2             
iter:  43  16:42:43  -7.30  -4.05  -536.284101    2             
iter:  44  16:44:16  -7.78  -4.21  -536.284130    2             

Converged after 44 iterations.

Dipole moment: (92.592286, -12.290383, -0.406409) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355150.169244)

Kinetic:       -1220.657269
Potential:     +915.045883
External:        +0.000000
XC:            -251.972637
Entropy (-ST):   -1.074511
Local:          +21.837149
--------------------------
Free energy:   -536.821385
Extrapolated:  -536.284130

Dipole-layer corrected work functions: 4.792600, 5.328155 eV

Fermi level: -2.64183

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.74333    0.18350
  0   592     -2.60162    0.10020
  0   593     -2.57638    0.08550
  0   594     -2.56692    0.08026

  1   591     -2.84925    0.22209
  1   592     -2.82786    0.21633
  1   593     -2.72258    0.17290
  1   594     -2.59317    0.09517


No gap
Writing to corrected.gpw (mode='')

Initializing position-dependent things.

Timing:                              incl.     excl.
-----------------------------------------------------------
Hamiltonian:                         6.365     0.019   0.0% |
 Atomic:                             0.204     0.002   0.0% |
  XC Correction:                     0.202     0.202   0.0% |
 Calculate atomic Hamiltonians:      5.000     5.000   0.1% |
 Communicate:                        0.117     0.117   0.0% |
 Initialize Hamiltonian:             0.001     0.001   0.0% |
 Poisson:                            0.213     0.213   0.0% |
 XC 3D grid:                         0.810     0.810   0.0% |
LCAO initialization:               172.591     0.109   0.0% |
 LCAO eigensolver:                  14.919     0.006   0.0% |
  Calculate projections:             0.000     0.000   0.0% |
  DenseAtomicCorrection:             0.000     0.000   0.0% |
  Distribute overlap matrix:        12.683    12.683   0.3% |
  Orbital Layouts:                   1.034     1.034   0.0% |
  Potential matrix:                  1.124     1.124   0.0% |
  Sum over cells:                    0.072     0.072   0.0% |
 LCAO to grid:                     152.109   152.109   3.6% ||
 Set positions (LCAO WFS):           5.454     4.871   0.1% |
  Basic WFS set positions:           0.004     0.004   0.0% |
  Basis functions set positions:     0.001     0.001   0.0% |
  P tci:                             0.000     0.000   0.0% |
  ST tci:                            0.335     0.335   0.0% |
  mktci:                             0.242     0.242   0.0% |
PWDescriptor:                        0.149     0.149   0.0% |
Redistribute:                        0.001     0.001   0.0% |
SCF-cycle:                        4076.095     0.085   0.0% |
 Davidson:                        3437.545  1072.653  25.0% |---------|
  Apply H:                         241.335   234.160   5.5% |-|
   HMM T:                            7.176     7.176   0.2% |
  Subspace diag:                   510.684     0.008   0.0% |
   calc_h_matrix:                  324.570    85.811   2.0% ||
    Apply H:                       238.759   231.590   5.4% |-|
     HMM T:                          7.168     7.168   0.2% |
   diagonalize:                     19.590    19.590   0.5% |
   rotate_psi:                     166.516   166.516   3.9% |-|
  calc. matrices:                 1090.309   621.033  14.5% |-----|
   Apply H:                        469.276   455.261  10.6% |---|
    HMM T:                          14.015    14.015   0.3% |
  diagonalize:                     188.240   188.240   4.4% |-|
  rotate_psi:                      334.323   334.323   7.8% |--|
 Density:                          357.077     0.002   0.0% |
  Atomic density matrices:           1.657     1.657   0.0% |
  Mix:                             223.555   223.555   5.2% |-|
  Multipole moments:                 0.156     0.156   0.0% |
  Pseudo density:                  131.708   131.705   3.1% ||
   Symmetrize density:               0.002     0.002   0.0% |
 Hamiltonian:                      272.457     0.784   0.0% |
  Atomic:                            8.891     0.095   0.0% |
   XC Correction:                    8.796     8.796   0.2% |
  Calculate atomic Hamiltonians:   213.028   213.028   5.0% |-|
  Communicate:                       9.602     9.602   0.2% |
  Poisson:                           5.450     5.450   0.1% |
  XC 3D grid:                       34.702    34.702   0.8% |
 Orthonormalize:                     8.932     0.000   0.0% |
  calc_s_matrix:                     0.913     0.913   0.0% |
  inverse-cholesky:                  0.299     0.299   0.0% |
  projections:                       5.748     5.748   0.1% |
  rotate_psi_s:                      1.972     1.972   0.0% |
Set symmetry:                        0.001     0.001   0.0% |
Other:                              28.136    28.136   0.7% |
-----------------------------------------------------------
Total:                                      4283.338 100.0%

Date: Tue Jun 28 16:44:32 2022
