
  ___ ___ ___ _ _ _  
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 |__ |  _|___|_____|  19.8.1
 |___|_|             

User:   hhkri@a066.nifl.fysik.dtu.dk
Date:   Thu Jun 23 19:26:19 2022
Arch:   x86_64
Pid:    56041
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: 377.85 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 H  Cu|  
 |   H|    H         H  H      H            |  
 |    Cu    CCu   CCu   CCu    CCu   CCu   Cu  
 |    |CCu    CCu   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     1.151723    1.462390   14.203110    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445715    3.677508   14.185638    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737191    1.460022   14.188066    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027830    3.679079   14.199117    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.328730    4.354912   16.364708    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.011912    2.162646   16.297059    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736173    4.401337   16.264219    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.453330    2.169927   16.282277    ( 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     3.734693    5.908297   14.188331    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016063    8.126899   14.186925    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300413    5.888829   14.203616    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583586    8.131972   14.172015    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589282    6.624645   16.250960    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.301174    8.838536   16.273852    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.024864    6.608492   16.292139    ( 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     6.304790    1.453002   14.188962    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591866    3.686365   14.182737    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172561    4.402482   16.278684    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584630    2.186028   16.291772    ( 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     1.162967    5.904371   14.189116    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445774    8.131193   14.181415    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729236    8.846217   16.262870    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447872    6.625616   16.286790    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156802    8.856815   16.271287    ( 0.0000,  0.0000,  0.0000)
  48 H      0.175717    2.196088   19.481847    ( 0.0000,  0.0000,  0.0000)
  49 H      7.245784    3.136818   17.756845    ( 0.0000,  0.0000,  0.0000)
  50 H      6.611493    2.797597   19.747877    ( 0.0000,  0.0000,  0.0000)
  51 H      3.053594    4.820176   19.715679    ( 0.0000,  0.0000,  0.0000)
  52 H      4.188708    4.678596   18.629819    ( 0.0000,  0.0000,  0.0000)
  53 H      0.680455    4.396415   19.605359    ( 0.0000,  0.0000,  0.0000)
  54 H      1.399929    5.284925   18.542986    ( 0.0000,  0.0000,  0.0000)
  55 H      4.908899    1.699718   20.282859    ( 0.0000,  0.0000,  0.0000)
  56 H      4.772875    3.278378   20.343210    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366189    6.591579   19.681431    ( 0.0000,  0.0000,  0.0000)
  58 H      7.474728    7.249074   18.591659    ( 0.0000,  0.0000,  0.0000)
  59 H      6.762029    7.156969   20.028511    ( 0.0000,  0.0000,  0.0000)
  60 H      3.065157    9.340423   19.707611    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191682    9.141796   18.622843    ( 0.0000,  0.0000,  0.0000)
  62 H      0.779176    8.907449   19.695471    ( 0.0000,  0.0000,  0.0000)
  63 H      1.394131    9.765313   18.542124    ( 0.0000,  0.0000,  0.0000)
  64 H      4.898402    6.146458   20.297865    ( 0.0000,  0.0000,  0.0000)
  65 H      4.790335    7.727647   20.323020    ( 0.0000,  0.0000,  0.0000)
  66 O      7.500047    2.987335   19.186742    ( 0.0000,  0.0000,  0.0000)
  67 O      4.047108    4.693999   19.618351    ( 0.0000,  0.0000,  0.0000)
  68 O      1.306817    0.852851   19.544856    ( 0.0000,  0.0000,  0.0000)
  69 O      5.378452    2.523079   20.614277    ( 0.0000,  0.0000,  0.0000)
  70 O      7.696998    7.284668   19.564394    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050637    9.157927   19.610992    ( 0.0000,  0.0000,  0.0000)
  72 O      1.297192    5.200530   19.541534    ( 0.0000,  0.0000,  0.0000)
  73 O      5.357579    6.966202   20.646008    ( 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     8.871100    1.461874   14.181804    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.160978    3.681518   14.193759    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.458707    1.459201   14.188839    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.745046    3.677193   14.203938    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.040686    4.359441   16.392494    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.731979    2.162754   16.314012    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.456583    4.401613   16.268276    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.174535    2.163425   16.266697    ( 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    11.454433    5.906936   14.189906    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.737143    8.127178   14.189684    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.019321    5.886419   14.211818    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.297507    8.132360   14.186849    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.305419    6.625838   16.281894    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.015758    8.839464   16.295008    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.744025    6.610206   16.299105    ( 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    14.021852    1.453157   14.201321    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.299179    3.680215   14.191895    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.879098    4.392888   16.295580    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.289521    2.197646   16.355533    ( 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     8.879475    5.902521   14.192873    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.169489    8.129243   14.172831    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.449368    8.845911   16.268887    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.168911    6.625904   16.276558    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.872430    8.846557   16.224153    ( 0.0000,  0.0000,  0.0000)
 122 H      8.040550    2.132813   19.291142    ( 0.0000,  0.0000,  0.0000)
 123 H     14.830699    3.068167   17.862690    ( 0.0000,  0.0000,  0.0000)
 124 H     14.117024    2.899237   19.844479    ( 0.0000,  0.0000,  0.0000)
 125 H     10.684175    5.158941   19.668359    ( 0.0000,  0.0000,  0.0000)
 126 H     11.936625    5.223424   18.609617    ( 0.0000,  0.0000,  0.0000)
 127 H      8.647551    4.299695   19.624009    ( 0.0000,  0.0000,  0.0000)
 128 H     12.352639    2.000074   20.277080    ( 0.0000,  0.0000,  0.0000)
 129 H     12.333438    3.600305   20.309544    ( 0.0000,  0.0000,  0.0000)
 130 H      8.667502    5.904847   19.752784    ( 0.0000,  0.0000,  0.0000)
 131 H     15.038958    7.461116   18.586530    ( 0.0000,  0.0000,  0.0000)
 132 H     13.785602    7.243572   20.264709    ( 0.0000,  0.0000,  0.0000)
 133 H     10.716372    9.413538   19.617914    ( 0.0000,  0.0000,  0.0000)
 134 H     11.950125    9.375074   18.619240    ( 0.0000,  0.0000,  0.0000)
 135 H      8.498740    8.749978   19.588825    ( 0.0000,  0.0000,  0.0000)
 136 H      9.100317    9.556582   18.370902    ( 0.0000,  0.0000,  0.0000)
 137 H     12.320544    6.309467   20.165036    ( 0.0000,  0.0000,  0.0000)
 138 H     12.348793    8.037926   20.263232    ( 0.0000,  0.0000,  0.0000)
 139 O     15.032252    3.022717   19.307996    ( 0.0000,  0.0000,  0.0000)
 140 O     11.754256    5.207251   19.595450    ( 0.0000,  0.0000,  0.0000)
 141 O      9.040868    0.692222   19.375977    ( 0.0000,  0.0000,  0.0000)
 142 O     12.849865    2.801095   20.622778    ( 0.0000,  0.0000,  0.0000)
 143 O     15.211269    7.432422   19.578139    ( 0.0000,  0.0000,  0.0000)
 144 O     11.739133    9.369022   19.600080    ( 0.0000,  0.0000,  0.0000)
 145 O      9.245762    5.077672   19.821474    ( 0.0000,  0.0000,  0.0000)
 146 O     12.817927    7.189379   20.635805    ( 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  19:30:28  +0.55   +inf  -635.199333    3             
iter:   2  19:31:47  -1.17  -1.12  -642.921282    39            
iter:   3  19:33:06  -1.16  -1.12  -606.066879    38            
iter:   4  19:34:26  -0.41  -1.18  -642.268262    38            
iter:   5  19:35:45  -2.46  -1.32  -606.013893    36            
iter:   6  19:37:04  -1.42  -1.42  -563.129553    38            
iter:   7  19:38:24  -1.62  -1.58  -548.622148    38            
iter:   8  19:39:43  -2.73  -1.61  -548.297237    3             
iter:   9  19:41:02  -3.83  -1.60  -547.875673    3             
iter:  10  19:42:22  -1.43  -1.61  -542.018605    36            
iter:  11  19:43:41  -1.57  -1.74  -547.457467    38            
iter:  12  19:45:01  -3.07  -1.73  -545.269729    3             
iter:  13  19:46:20  -1.75  -1.77  -537.505412    4             
iter:  14  19:47:39  -2.32  -2.27  -537.190383    36            
iter:  15  19:48:59  -3.38  -2.28  -536.788465    3             
iter:  16  19:50:18  -2.92  -2.40  -536.588596    3             
iter:  17  19:51:37  -2.96  -2.47  -536.486311    3             
iter:  18  19:52:57  -3.63  -2.45  -536.208158    3             
iter:  19  19:54:16  -4.08  -2.65  -536.125825    3             
iter:  20  19:55:35  -3.31  -2.65  -536.079995    3             
iter:  21  19:56:55  -3.58  -2.72  -536.118242    3             
iter:  22  19:58:14  -4.65  -2.77  -536.064242    3             
iter:  23  19:59:33  -3.35  -2.81  -536.042697    3             
iter:  24  20:00:52  -3.79  -2.92  -536.029298    3             
iter:  25  20:02:12  -4.91  -2.97  -536.008257    2             
iter:  26  20:03:31  -5.00  -3.17  -536.012556    3             
iter:  27  20:04:50  -4.59  -3.18  -536.007433    3             
iter:  28  20:06:09  -5.56  -3.52  -536.004502    3             
iter:  29  20:07:29  -5.22  -3.65  -536.003930    3             
iter:  30  20:08:48  -5.96  -3.81  -536.003600    2             
iter:  31  20:10:07  -6.18  -4.03  -536.003263    3             
iter:  32  20:11:26  -6.40  -4.22  -536.003177    2             
iter:  33  20:12:46  -6.81  -4.31  -536.003200    2             
iter:  34  20:14:05  -7.44  -4.25  -536.003173    2             

Converged after 34 iterations.

Dipole moment: (83.379175, -11.543188, -0.105290) |e|*Ang

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

Kinetic:       -1228.325937
Potential:     +920.970492
External:        +0.000000
XC:            -249.939860
Entropy (-ST):   -1.080804
Local:          +21.832534
--------------------------
Free energy:   -536.543575
Extrapolated:  -536.003173

Dipole-layer corrected work functions: 4.787755, 4.926503 eV

Fermi level: -2.38757

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.46206    0.16951
  0   592     -2.35560    0.10518
  0   593     -2.32627    0.08784
  0   594     -2.31550    0.08181

  1   591     -2.60508    0.22450
  1   592     -2.58666    0.21996
  1   593     -2.47389    0.17583
  1   594     -2.33011    0.09004


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

Initializing position-dependent things.

Timing:                              incl.     excl.
-----------------------------------------------------------
Hamiltonian:                         5.427     0.014   0.0% |
 Atomic:                             0.156     0.002   0.0% |
  XC Correction:                     0.154     0.154   0.0% |
 Calculate atomic Hamiltonians:      4.318     4.318   0.1% |
 Communicate:                        0.114     0.114   0.0% |
 Initialize Hamiltonian:             0.001     0.001   0.0% |
 Poisson:                            0.172     0.172   0.0% |
 XC 3D grid:                         0.651     0.651   0.0% |
LCAO initialization:               160.167     0.093   0.0% |
 LCAO eigensolver:                  13.014     0.004   0.0% |
  Calculate projections:             0.000     0.000   0.0% |
  DenseAtomicCorrection:             0.000     0.000   0.0% |
  Distribute overlap matrix:        11.127    11.127   0.4% |
  Orbital Layouts:                   0.839     0.839   0.0% |
  Potential matrix:                  0.981     0.981   0.0% |
  Sum over cells:                    0.064     0.064   0.0% |
 LCAO to grid:                     142.628   142.628   5.0% |-|
 Set positions (LCAO WFS):           4.432     3.966   0.1% |
  Basic WFS set positions:           0.003     0.003   0.0% |
  Basis functions set positions:     0.001     0.001   0.0% |
  P tci:                             0.000     0.000   0.0% |
  ST tci:                            0.268     0.268   0.0% |
  mktci:                             0.194     0.194   0.0% |
PWDescriptor:                        0.131     0.131   0.0% |
Redistribute:                        0.001     0.001   0.0% |
SCF-cycle:                        2690.215    11.271   0.4% |
 Davidson:                        2266.854   694.241  24.1% |---------|
  Apply H:                         165.541   160.544   5.6% |-|
   HMM T:                            4.998     4.998   0.2% |
  Subspace diag:                   342.100     0.005   0.0% |
   calc_h_matrix:                  218.459    56.032   1.9% ||
    Apply H:                       162.427   157.232   5.5% |-|
     HMM T:                          5.195     5.195   0.2% |
   diagonalize:                     12.092    12.092   0.4% |
   rotate_psi:                     111.543   111.543   3.9% |-|
  calc. matrices:                  726.400   403.616  14.0% |-----|
   Apply H:                        322.784   312.902  10.9% |---|
    HMM T:                           9.882     9.882   0.3% |
  diagonalize:                     117.055   117.055   4.1% |-|
  rotate_psi:                      221.517   221.517   7.7% |--|
 Density:                          233.961     0.001   0.0% |
  Atomic density matrices:           1.070     1.070   0.0% |
  Mix:                             142.909   142.909   5.0% |-|
  Multipole moments:                 0.092     0.092   0.0% |
  Pseudo density:                   89.888    89.887   3.1% ||
   Symmetrize density:               0.001     0.001   0.0% |
 Hamiltonian:                      170.706     0.605   0.0% |
  Atomic:                            5.118     0.056   0.0% |
   XC Correction:                    5.062     5.062   0.2% |
  Calculate atomic Hamiltonians:   137.850   137.850   4.8% |-|
  Communicate:                       2.893     2.893   0.1% |
  Poisson:                           3.356     3.356   0.1% |
  XC 3D grid:                       20.885    20.885   0.7% |
 Orthonormalize:                     7.423     0.000   0.0% |
  calc_s_matrix:                     0.834     0.834   0.0% |
  inverse-cholesky:                  0.257     0.257   0.0% |
  projections:                       4.668     4.668   0.2% |
  rotate_psi_s:                      1.664     1.664   0.1% |
Set symmetry:                        0.001     0.001   0.0% |
Other:                              24.346    24.346   0.8% |
-----------------------------------------------------------
Total:                                      2880.287 100.0%

Date: Thu Jun 23 20:14:19 2022
