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

User:   hhkri@a072.nifl.fysik.dtu.dk
Date:   Mon Jun 27 23:44:10 2022
Arch:   x86_64
Pid:    103583
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: 376.79 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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 |    | H        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    OCu |  
 |   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     1.152850    1.461715   14.203363    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447757    3.676566   14.185282    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739488    1.458397   14.186286    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.031108    3.678451   14.200844    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335675    4.349955   16.375889    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.010759    2.158925   16.294939    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.739075    4.399863   16.263529    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.458201    2.166496   16.278972    ( 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     3.737826    5.907109   14.188714    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018117    8.125283   14.186325    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302407    5.887032   14.206198    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585535    8.129799   14.171754    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593118    6.625166   16.251365    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.303369    8.834648   16.273926    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028122    6.606222   16.292150    ( 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     6.306882    1.451083   14.190245    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594035    3.685749   14.182781    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.177266    4.401288   16.276345    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587753    2.183449   16.294283    ( 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     1.165067    5.903565   14.188807    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448049    8.130047   14.180087    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732038    8.842807   16.261092    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.451264    6.624563   16.284684    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159738    8.854092   16.267767    ( 0.0000,  0.0000,  0.0000)
  48 H      0.165408    2.204958   19.463442    ( 0.0000,  0.0000,  0.0000)
  49 H      7.243920    3.220507   17.679537    ( 0.0000,  0.0000,  0.0000)
  50 H      6.629828    2.818404   19.735153    ( 0.0000,  0.0000,  0.0000)
  51 H      3.047627    4.809776   19.716079    ( 0.0000,  0.0000,  0.0000)
  52 H      4.188449    4.677323   18.633849    ( 0.0000,  0.0000,  0.0000)
  53 H      0.669158    4.370607   19.599528    ( 0.0000,  0.0000,  0.0000)
  54 H      1.398557    5.264220   18.546500    ( 0.0000,  0.0000,  0.0000)
  55 H      4.908906    1.699407   20.291181    ( 0.0000,  0.0000,  0.0000)
  56 H      4.768825    3.276035   20.351122    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364356    6.576618   19.686715    ( 0.0000,  0.0000,  0.0000)
  58 H      7.472059    7.228830   18.594528    ( 0.0000,  0.0000,  0.0000)
  59 H      6.760367    7.141677   20.031339    ( 0.0000,  0.0000,  0.0000)
  60 H      3.064783    9.335317   19.708308    ( 0.0000,  0.0000,  0.0000)
  61 H      4.193049    9.142424   18.623801    ( 0.0000,  0.0000,  0.0000)
  62 H      0.780174    8.901948   19.700340    ( 0.0000,  0.0000,  0.0000)
  63 H      1.391897    9.753505   18.542003    ( 0.0000,  0.0000,  0.0000)
  64 H      4.893092    6.144540   20.302797    ( 0.0000,  0.0000,  0.0000)
  65 H      4.792818    7.726976   20.323465    ( 0.0000,  0.0000,  0.0000)
  66 O      7.505282    3.003803   19.171391    ( 0.0000,  0.0000,  0.0000)
  67 O      4.042983    4.695233   19.620719    ( 0.0000,  0.0000,  0.0000)
  68 O      1.306349    0.846425   19.543603    ( 0.0000,  0.0000,  0.0000)
  69 O      5.377052    2.523717   20.618754    ( 0.0000,  0.0000,  0.0000)
  70 O      7.695564    7.266513   19.566155    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050172    9.154119   19.611297    ( 0.0000,  0.0000,  0.0000)
  72 O      1.294345    5.173524   19.542766    ( 0.0000,  0.0000,  0.0000)
  73 O      5.358049    6.963398   20.645957    ( 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     8.872441    1.460756   14.183634    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.161082    3.680887   14.196435    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.459884    1.457929   14.187566    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.747014    3.676642   14.205186    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.047692    4.350861   16.406494    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.731557    2.158647   16.311383    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.457819    4.399681   16.268402    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.179676    2.159767   16.266651    ( 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    11.456023    5.905304   14.190383    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.737768    8.125159   14.188008    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.020653    5.883637   14.214111    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.299109    8.130529   14.184672    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.309059    6.624637   16.279031    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.017688    8.834624   16.291113    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.747221    6.606055   16.297541    ( 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    14.022798    1.451159   14.200150    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.300751    3.680112   14.189798    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.880282    4.390883   16.304666    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.293660    2.193739   16.348273    ( 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     8.881010    5.900468   14.194682    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.170279    8.127474   14.172004    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.451642    8.841723   16.266817    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.171713    6.623918   16.276657    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.875464    8.843992   16.224609    ( 0.0000,  0.0000,  0.0000)
 122 H      8.037303    2.148938   19.280820    ( 0.0000,  0.0000,  0.0000)
 123 H     14.806192    3.133569   17.776503    ( 0.0000,  0.0000,  0.0000)
 124 H     14.131789    2.910500   19.835622    ( 0.0000,  0.0000,  0.0000)
 125 H     10.672590    5.156107   19.672196    ( 0.0000,  0.0000,  0.0000)
 126 H     11.931590    5.222508   18.614285    ( 0.0000,  0.0000,  0.0000)
 127 H      8.649247    4.289081   19.630572    ( 0.0000,  0.0000,  0.0000)
 128 H     12.345691    1.996525   20.287064    ( 0.0000,  0.0000,  0.0000)
 129 H     12.325336    3.593844   20.322726    ( 0.0000,  0.0000,  0.0000)
 130 H      8.670630    5.897592   19.758664    ( 0.0000,  0.0000,  0.0000)
 131 H     15.040464    7.446568   18.591135    ( 0.0000,  0.0000,  0.0000)
 132 H     13.778632    7.237213   20.271453    ( 0.0000,  0.0000,  0.0000)
 133 H     10.711038    9.406503   19.613289    ( 0.0000,  0.0000,  0.0000)
 134 H     11.949561    9.378306   18.619083    ( 0.0000,  0.0000,  0.0000)
 135 H      8.497772    8.739193   19.592538    ( 0.0000,  0.0000,  0.0000)
 136 H      9.086029    9.550426   18.373173    ( 0.0000,  0.0000,  0.0000)
 137 H     12.309998    6.299690   20.162218    ( 0.0000,  0.0000,  0.0000)
 138 H     12.344204    8.033510   20.262032    ( 0.0000,  0.0000,  0.0000)
 139 O     15.028182    3.031064   19.286838    ( 0.0000,  0.0000,  0.0000)
 140 O     11.747738    5.210301   19.598596    ( 0.0000,  0.0000,  0.0000)
 141 O      9.037669    0.681219   19.377489    ( 0.0000,  0.0000,  0.0000)
 142 O     12.843436    2.796140   20.632509    ( 0.0000,  0.0000,  0.0000)
 143 O     15.214909    7.420388   19.581260    ( 0.0000,  0.0000,  0.0000)
 144 O     11.734504    9.364794   19.598303    ( 0.0000,  0.0000,  0.0000)
 145 O      9.250746    5.070922   19.818784    ( 0.0000,  0.0000,  0.0000)
 146 O     12.810601    7.185372   20.636561    ( 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  23:48:19  +0.55   +inf  -635.585664    3             
iter:   2  23:49:39  -1.17  -1.12  -642.803163    39            
iter:   3  23:50:59  -1.15  -1.12  -608.115584    39            
iter:   4  23:52:20  -0.39  -1.18  -648.693845    38            
iter:   5  23:53:40  -2.42  -1.30  -607.633016    34            
iter:   6  23:55:00  -1.36  -1.42  -562.794451    36            
iter:   7  23:56:20  -1.73  -1.57  -546.992980    37            
iter:   8  23:57:40  -2.57  -1.65  -547.351848    3             
iter:   9  23:59:00  -3.81  -1.62  -547.955160    3             
iter:  10  00:00:21  -1.02  -1.61  -555.836920    37            
iter:  11  00:01:41  -2.30  -1.53  -548.513183    35            
iter:  12  00:03:01  -2.59  -1.64  -551.138804    4             
iter:  13  00:04:21  -1.69  -1.63  -538.446074    36            
iter:  14  00:05:42  -2.05  -2.05  -537.883142    2             
iter:  15  00:07:02  -2.86  -2.23  -537.121939    36            
iter:  16  00:08:22  -2.77  -2.32  -537.487186    3             
iter:  17  00:09:42  -3.16  -2.20  -536.455750    32            
iter:  18  00:11:02  -3.47  -2.53  -536.499252    3             
iter:  19  00:12:23  -3.51  -2.43  -536.212178    34            
iter:  20  00:13:43  -3.65  -2.57  -536.063322    3             
iter:  21  00:15:03  -4.15  -2.80  -536.048953    3             
iter:  22  00:16:23  -3.87  -2.90  -536.090908    3             
iter:  23  00:17:43  -4.28  -2.85  -536.048029    3             
iter:  24  00:19:03  -4.29  -3.21  -536.041881    3             
iter:  25  00:20:23  -4.93  -3.35  -536.038776    3             
iter:  26  00:21:43  -5.66  -3.64  -536.040268    3             
iter:  27  00:23:04  -4.92  -3.50  -536.041061    3             
iter:  28  00:24:24  -5.78  -3.52  -536.038562    3             
iter:  29  00:25:44  -6.09  -4.01  -536.038337    2             
iter:  30  00:27:04  -6.37  -4.18  -536.038261    2             
iter:  31  00:28:24  -7.00  -4.38  -536.038247    2             
iter:  32  00:29:44  -7.18  -4.28  -536.038236    2             
iter:  33  00:31:05  -7.31  -4.49  -536.038268    2             
iter:  34  00:32:25  -7.03  -4.43  -536.038239    2             
iter:  35  00:33:45  -8.24  -4.71  -536.038234    2             

Converged after 35 iterations.

Dipole moment: (82.380518, -10.941956, -0.203870) |e|*Ang

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

Kinetic:       -1227.228114
Potential:     +920.298952
External:        +0.000000
XC:            -250.470949
Entropy (-ST):   -1.079457
Local:          +21.901606
--------------------------
Free energy:   -536.577962
Extrapolated:  -536.038234

Dipole-layer corrected work functions: 4.788264, 5.056919 eV

Fermi level: -2.47006

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.55267    0.17388
  0   592     -2.43524    0.10345
  0   593     -2.40813    0.08748
  0   594     -2.39803    0.08183

  1   591     -2.68474    0.22384
  1   592     -2.66316    0.21834
  1   593     -2.55678    0.17604
  1   594     -2.41471    0.09126


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

Initializing position-dependent things.

Timing:                              incl.     excl.
-----------------------------------------------------------
Hamiltonian:                         5.526     0.018   0.0% |
 Atomic:                             0.158     0.002   0.0% |
  XC Correction:                     0.156     0.156   0.0% |
 Calculate atomic Hamiltonians:      4.252     4.252   0.1% |
 Communicate:                        0.308     0.308   0.0% |
 Initialize Hamiltonian:             0.001     0.001   0.0% |
 Poisson:                            0.176     0.176   0.0% |
 XC 3D grid:                         0.612     0.612   0.0% |
LCAO initialization:               161.810     0.092   0.0% |
 LCAO eigensolver:                  13.031     0.004   0.0% |
  Calculate projections:             0.000     0.000   0.0% |
  DenseAtomicCorrection:             0.000     0.000   0.0% |
  Distribute overlap matrix:        11.139    11.139   0.4% |
  Orbital Layouts:                   0.842     0.842   0.0% |
  Potential matrix:                  0.981     0.981   0.0% |
  Sum over cells:                    0.064     0.064   0.0% |
 LCAO to grid:                     144.245   144.245   4.8% |-|
 Set positions (LCAO WFS):           4.442     3.993   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:                            0.271     0.271   0.0% |
  mktci:                             0.173     0.173   0.0% |
PWDescriptor:                        0.143     0.143   0.0% |
Redistribute:                        0.001     0.001   0.0% |
SCF-cycle:                        2797.996    11.916   0.4% |
 Davidson:                        2354.065   717.743  24.0% |---------|
  Apply H:                         175.362   169.748   5.7% |-|
   HMM T:                            5.614     5.614   0.2% |
  Subspace diag:                   354.912     0.005   0.0% |
   calc_h_matrix:                  229.083    57.204   1.9% ||
    Apply H:                       171.879   166.301   5.6% |-|
     HMM T:                          5.577     5.577   0.2% |
   diagonalize:                     12.583    12.583   0.4% |
   rotate_psi:                     113.241   113.241   3.8% |-|
  calc. matrices:                  758.347   414.348  13.9% |-----|
   Apply H:                        343.999   333.209  11.1% |---|
    HMM T:                          10.790    10.790   0.4% |
  diagonalize:                     119.716   119.716   4.0% |-|
  rotate_psi:                      227.985   227.985   7.6% |--|
 Density:                          244.557     0.001   0.0% |
  Atomic density matrices:           1.113     1.113   0.0% |
  Mix:                             149.303   149.303   5.0% |-|
  Multipole moments:                 0.093     0.093   0.0% |
  Pseudo density:                   94.047    94.046   3.1% ||
   Symmetrize density:               0.002     0.002   0.0% |
 Hamiltonian:                      179.903     0.553   0.0% |
  Atomic:                            5.299     0.085   0.0% |
   XC Correction:                    5.215     5.215   0.2% |
  Calculate atomic Hamiltonians:   144.316   144.316   4.8% |-|
  Communicate:                       4.552     4.552   0.2% |
  Poisson:                           3.467     3.467   0.1% |
  XC 3D grid:                       21.717    21.717   0.7% |
 Orthonormalize:                     7.554     0.000   0.0% |
  calc_s_matrix:                     0.841     0.841   0.0% |
  inverse-cholesky:                  0.256     0.256   0.0% |
  projections:                       4.824     4.824   0.2% |
  rotate_psi_s:                      1.633     1.633   0.1% |
Set symmetry:                        0.001     0.001   0.0% |
Other:                              24.328    24.328   0.8% |
-----------------------------------------------------------
Total:                                      2989.804 100.0%

Date: Tue Jun 28 00:33:59 2022
