
  ___ ___ ___ _ _ _  
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 |__ |  _|___|_____|  19.8.1
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User:   hhkri@c017.nifl.fysik.dtu.dk
Date:   Tue Jun 28 10:19:02 2022
Arch:   x86_64
Pid:    263575
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: 378.56 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    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     1.152257    1.457909   14.197128    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443774    3.675764   14.184118    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734591    1.453866   14.182122    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027132    3.677860   14.201164    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.325785    4.355999   16.369277    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.995856    2.155812   16.284360    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730368    4.398408   16.262647    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451545    2.163692   16.273169    ( 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     3.733752    5.905992   14.188163    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014510    8.124357   14.185812    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298303    5.887311   14.204399    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581746    8.126634   14.171345    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584080    6.628192   16.253235    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296510    8.837749   16.272679    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020274    6.606612   16.290014    ( 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     6.304955    1.450796   14.193385    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588742    3.682700   14.182000    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163998    4.399256   16.274093    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583254    2.178219   16.298997    ( 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     1.161433    5.903948   14.188499    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446742    8.127779   14.180459    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725084    8.839586   16.263253    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442928    6.622341   16.285128    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.153764    8.852846   16.265159    ( 0.0000,  0.0000,  0.0000)
  48 H      0.174034    2.318461   19.380121    ( 0.0000,  0.0000,  0.0000)
  49 H      7.372769    3.348722   17.601160    ( 0.0000,  0.0000,  0.0000)
  50 H      6.652623    2.846654   19.719688    ( 0.0000,  0.0000,  0.0000)
  51 H      3.048682    4.835516   19.721202    ( 0.0000,  0.0000,  0.0000)
  52 H      4.181056    4.681189   18.633460    ( 0.0000,  0.0000,  0.0000)
  53 H      0.667355    4.450710   19.556153    ( 0.0000,  0.0000,  0.0000)
  54 H      1.434085    5.364791   18.547298    ( 0.0000,  0.0000,  0.0000)
  55 H      4.912106    1.702663   20.287864    ( 0.0000,  0.0000,  0.0000)
  56 H      4.764342    3.275436   20.353632    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373953    6.626327   19.688339    ( 0.0000,  0.0000,  0.0000)
  58 H      7.470488    7.239488   18.597564    ( 0.0000,  0.0000,  0.0000)
  59 H      6.758159    7.149579   20.034117    ( 0.0000,  0.0000,  0.0000)
  60 H      3.057494    9.345977   19.708044    ( 0.0000,  0.0000,  0.0000)
  61 H      4.185486    9.143553   18.625275    ( 0.0000,  0.0000,  0.0000)
  62 H      0.763396    8.951072   19.707498    ( 0.0000,  0.0000,  0.0000)
  63 H      1.392178    9.766470   18.534682    ( 0.0000,  0.0000,  0.0000)
  64 H      4.896302    6.146876   20.301591    ( 0.0000,  0.0000,  0.0000)
  65 H      4.790473    7.729343   20.326967    ( 0.0000,  0.0000,  0.0000)
  66 O      7.522682    3.030313   19.161975    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041067    4.700535   19.620463    ( 0.0000,  0.0000,  0.0000)
  68 O      1.305391    0.881580   19.534620    ( 0.0000,  0.0000,  0.0000)
  69 O      5.375752    2.525882   20.619464    ( 0.0000,  0.0000,  0.0000)
  70 O      7.694712    7.274587   19.568288    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042023    9.153515   19.611803    ( 0.0000,  0.0000,  0.0000)
  72 O      1.303787    5.250264   19.537402    ( 0.0000,  0.0000,  0.0000)
  73 O      5.358485    6.966506   20.646234    ( 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     8.867382    1.457574   14.184400    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.150198    3.679904   14.200216    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450875    1.454740   14.185167    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.737476    3.676076   14.196819    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.034338    4.358446   16.365372    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.717913    2.155419   16.295829    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.440870    4.396879   16.263967    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.172929    2.154494   16.267259    ( 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    11.449467    5.903605   14.190571    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.731408    8.125003   14.185393    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.015383    5.887314   14.207668    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.295992    8.130365   14.181313    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.301405    6.630419   16.275875    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.009860    8.835122   16.284615    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.736877    6.606397   16.291023    ( 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    14.016127    1.449242   14.192779    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.298471    3.680346   14.175986    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.854091    4.377981   16.334909    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.288052    2.189324   16.311871    ( 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     8.876025    5.894304   14.201365    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.165652    8.123397   14.173214    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.443696    8.836258   16.267615    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.159887    6.616515   16.280496    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.868186    8.841061   16.225017    ( 0.0000,  0.0000,  0.0000)
 122 H      8.056141    2.180906   19.284448    ( 0.0000,  0.0000,  0.0000)
 123 H     14.822582    3.274525   17.613229    ( 0.0000,  0.0000,  0.0000)
 124 H     14.164040    3.001173   19.755510    ( 0.0000,  0.0000,  0.0000)
 125 H     10.665024    5.180245   19.672081    ( 0.0000,  0.0000,  0.0000)
 126 H     11.920852    5.264198   18.608043    ( 0.0000,  0.0000,  0.0000)
 127 H      8.648132    4.296638   19.634201    ( 0.0000,  0.0000,  0.0000)
 128 H     12.367430    2.020001   20.279616    ( 0.0000,  0.0000,  0.0000)
 129 H     12.317372    3.611623   20.322787    ( 0.0000,  0.0000,  0.0000)
 130 H      8.673560    5.907834   19.761488    ( 0.0000,  0.0000,  0.0000)
 131 H     15.031173    7.486951   18.597766    ( 0.0000,  0.0000,  0.0000)
 132 H     13.780192    7.253930   20.281704    ( 0.0000,  0.0000,  0.0000)
 133 H     10.715694    9.412037   19.618464    ( 0.0000,  0.0000,  0.0000)
 134 H     11.950333    9.371210   18.621720    ( 0.0000,  0.0000,  0.0000)
 135 H      8.500050    8.747275   19.597901    ( 0.0000,  0.0000,  0.0000)
 136 H      9.094548    9.550849   18.377262    ( 0.0000,  0.0000,  0.0000)
 137 H     12.310099    6.309926   20.162129    ( 0.0000,  0.0000,  0.0000)
 138 H     12.346954    8.041325   20.277998    ( 0.0000,  0.0000,  0.0000)
 139 O     15.037776    3.139701   19.192949    ( 0.0000,  0.0000,  0.0000)
 140 O     11.742468    5.244602   19.592376    ( 0.0000,  0.0000,  0.0000)
 141 O      9.044037    0.685503   19.380385    ( 0.0000,  0.0000,  0.0000)
 142 O     12.854122    2.825039   20.621640    ( 0.0000,  0.0000,  0.0000)
 143 O     15.210319    7.462169   19.585718    ( 0.0000,  0.0000,  0.0000)
 144 O     11.738268    9.366021   19.600179    ( 0.0000,  0.0000,  0.0000)
 145 O      9.253247    5.080291   19.816633    ( 0.0000,  0.0000,  0.0000)
 146 O     12.813844    7.192374   20.645392    ( 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  10:23:35  +0.55   +inf  -636.032201    3             
iter:   2  10:25:06  -1.18  -1.12  -642.566633    39            
iter:   3  10:26:37  -1.13  -1.12  -610.558008    39            
iter:   4  10:28:09  -0.36  -1.17  -655.431393    31            
iter:   5  10:29:40  -2.38  -1.29  -609.428810    36            
iter:   6  10:31:11  -1.32  -1.42  -562.766984    35            
iter:   7  10:32:42  -1.82  -1.57  -546.325323    35            
iter:   8  10:34:13  -2.46  -1.68  -546.907544    3             
iter:   9  10:35:44  -3.74  -1.63  -547.060240    3             
iter:  10  10:37:15  -2.42  -1.63  -543.213213    37            
iter:  11  10:38:46  -2.48  -1.73  -539.675060    3             
iter:  12  10:40:17  -1.57  -1.81  -538.703801    34            
iter:  13  10:41:48  -2.96  -2.05  -537.305490    3             
iter:  14  10:43:19  -2.95  -2.07  -536.563201    3             
iter:  15  10:44:50  -2.48  -2.27  -536.874642    3             
iter:  16  10:46:21  -3.86  -2.35  -536.361880    3             
iter:  17  10:47:52  -3.67  -2.54  -536.223298    3             
iter:  18  10:49:23  -4.07  -2.72  -536.241291    3             
iter:  19  10:50:54  -3.87  -2.70  -536.137884    3             
iter:  20  10:52:26  -5.06  -3.05  -536.134572    3             
iter:  21  10:53:56  -4.48  -3.10  -536.130789    3             
iter:  22  10:55:27  -5.07  -3.33  -536.129489    3             
iter:  23  10:56:58  -5.76  -3.41  -536.128683    2             
iter:  24  10:58:29  -5.97  -3.48  -536.128519    3             
iter:  25  11:00:00  -5.12  -3.53  -536.130214    3             
iter:  26  11:01:31  -6.07  -3.50  -536.128377    2             
iter:  27  11:03:02  -5.67  -3.66  -536.127561    3             
iter:  28  11:04:34  -6.22  -3.96  -536.127620    2             
iter:  29  11:06:05  -6.08  -4.06  -536.127409    3             
iter:  30  11:07:36  -7.33  -4.33  -536.127400    2             
iter:  31  11:09:07  -6.76  -4.42  -536.127382    2             
iter:  32  11:10:38  -7.28  -4.57  -536.127361    2             
iter:  33  11:12:09  -7.72  -4.76  -536.127339    2             

Converged after 33 iterations.

Dipole moment: (83.592800, -11.560583, -0.299674) |e|*Ang

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

Kinetic:       -1222.409124
Potential:     +916.490052
External:        +0.000000
XC:            -251.544287
Entropy (-ST):   -1.078478
Local:          +21.875260
--------------------------
Free energy:   -536.666578
Extrapolated:  -536.127339

Dipole-layer corrected work functions: 4.788548, 5.183451 eV

Fermi level: -2.55003

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.63961    0.17752
  0   592     -2.51316    0.10221
  0   593     -2.48676    0.08673
  0   594     -2.47695    0.08126

  1   591     -2.75948    0.22259
  1   592     -2.74021    0.21752
  1   593     -2.63471    0.17498
  1   594     -2.49951    0.09408


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

Initializing position-dependent things.

Timing:                              incl.     excl.
-----------------------------------------------------------
Hamiltonian:                         6.432     0.019   0.0% |
 Atomic:                             0.202     0.002   0.0% |
  XC Correction:                     0.200     0.200   0.0% |
 Calculate atomic Hamiltonians:      5.126     5.126   0.2% |
 Communicate:                        0.073     0.073   0.0% |
 Initialize Hamiltonian:             0.001     0.001   0.0% |
 Poisson:                            0.208     0.208   0.0% |
 XC 3D grid:                         0.802     0.802   0.0% |
LCAO initialization:               170.805     0.112   0.0% |
 LCAO eigensolver:                  14.574     0.004   0.0% |
  Calculate projections:             0.000     0.000   0.0% |
  DenseAtomicCorrection:             0.000     0.000   0.0% |
  Distribute overlap matrix:        12.367    12.367   0.4% |
  Orbital Layouts:                   1.051     1.051   0.0% |
  Potential matrix:                  1.081     1.081   0.0% |
  Sum over cells:                    0.070     0.070   0.0% |
 LCAO to grid:                     150.752   150.752   4.7% |-|
 Set positions (LCAO WFS):           5.369     4.820   0.2% |
  Basic WFS set positions:           0.004     0.004   0.0% |
  Basis functions set positions:     0.001     0.001   0.0% |
  P tci:                             0.001     0.001   0.0% |
  ST tci:                            0.333     0.333   0.0% |
  mktci:                             0.210     0.210   0.0% |
PWDescriptor:                        0.148     0.148   0.0% |
Redistribute:                        0.001     0.001   0.0% |
SCF-cycle:                        2997.558    16.085   0.5% |
 Davidson:                        2508.855   764.533  23.9% |---------|
  Apply H:                         180.573   175.269   5.5% |-|
   HMM T:                            5.304     5.304   0.2% |
  Subspace diag:                   373.807     0.006   0.0% |
   calc_h_matrix:                  239.016    61.262   1.9% ||
    Apply H:                       177.754   172.628   5.4% |-|
     HMM T:                          5.126     5.126   0.2% |
   diagonalize:                     14.660    14.660   0.5% |
   rotate_psi:                     120.125   120.125   3.8% |-|
  calc. matrices:                  805.821   451.535  14.1% |-----|
   Apply H:                        354.285   343.994  10.7% |---|
    HMM T:                          10.291    10.291   0.3% |
  diagonalize:                     140.055   140.055   4.4% |-|
  rotate_psi:                      244.067   244.067   7.6% |--|
 Density:                          265.250     0.001   0.0% |
  Atomic density matrices:           1.259     1.259   0.0% |
  Mix:                             165.708   165.708   5.2% |-|
  Multipole moments:                 0.113     0.113   0.0% |
  Pseudo density:                   98.168    98.166   3.1% ||
   Symmetrize density:               0.002     0.002   0.0% |
 Hamiltonian:                      198.829     0.633   0.0% |
  Atomic:                            6.539     0.068   0.0% |
   XC Correction:                    6.471     6.471   0.2% |
  Calculate atomic Hamiltonians:   159.027   159.027   5.0% |-|
  Communicate:                       3.149     3.149   0.1% |
  Poisson:                           4.045     4.045   0.1% |
  XC 3D grid:                       25.436    25.436   0.8% |
 Orthonormalize:                     8.540     0.000   0.0% |
  calc_s_matrix:                     0.923     0.923   0.0% |
  inverse-cholesky:                  0.278     0.278   0.0% |
  projections:                       5.462     5.462   0.2% |
  rotate_psi_s:                      1.878     1.878   0.1% |
Set symmetry:                        0.001     0.001   0.0% |
Other:                              27.992    27.992   0.9% |
-----------------------------------------------------------
Total:                                      3202.937 100.0%

Date: Tue Jun 28 11:12:25 2022
