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

User:   hhkri@c028.nifl.fysik.dtu.dk
Date:   Thu Jun 23 19:26:26 2022
Arch:   x86_64
Pid:    148576
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: 378.75 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    OCu |  
 | 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     1.153090    1.461496   14.203353    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447290    3.676679   14.185854    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738735    1.458659   14.187351    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029653    3.678589   14.200270    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333378    4.352605   16.370746    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.011576    2.160218   16.296025    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738508    4.400534   16.264098    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.456916    2.167217   16.280844    ( 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     3.736859    5.907546   14.189000    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017745    8.126055   14.186912    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302029    5.888311   14.205171    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585420    8.130879   14.172097    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592433    6.625679   16.251634    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.303417    8.836592   16.274657    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027530    6.607679   16.292599    ( 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     6.306474    1.451619   14.190096    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593734    3.685822   14.182573    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.175935    4.401349   16.277648    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587492    2.184059   16.293245    ( 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     1.164764    5.903768   14.189189    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447791    8.130126   14.180852    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.731760    8.844118   16.262584    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450770    6.624934   16.286030    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159661    8.855006   16.269343    ( 0.0000,  0.0000,  0.0000)
  48 H      0.167353    2.202539   19.467377    ( 0.0000,  0.0000,  0.0000)
  49 H      7.247565    3.186119   17.710490    ( 0.0000,  0.0000,  0.0000)
  50 H      6.621029    2.810876   19.737400    ( 0.0000,  0.0000,  0.0000)
  51 H      3.049777    4.813562   19.715827    ( 0.0000,  0.0000,  0.0000)
  52 H      4.189514    4.677162   18.632590    ( 0.0000,  0.0000,  0.0000)
  53 H      0.674599    4.382678   19.603195    ( 0.0000,  0.0000,  0.0000)
  54 H      1.398717    5.273552   18.544699    ( 0.0000,  0.0000,  0.0000)
  55 H      4.908906    1.700243   20.287186    ( 0.0000,  0.0000,  0.0000)
  56 H      4.769950    3.277124   20.347383    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366074    6.584122   19.684780    ( 0.0000,  0.0000,  0.0000)
  58 H      7.472905    7.234430   18.593526    ( 0.0000,  0.0000,  0.0000)
  59 H      6.761046    7.145971   20.030651    ( 0.0000,  0.0000,  0.0000)
  60 H      3.065095    9.339680   19.708048    ( 0.0000,  0.0000,  0.0000)
  61 H      4.193114    9.144424   18.623546    ( 0.0000,  0.0000,  0.0000)
  62 H      0.778128    8.905775   19.698332    ( 0.0000,  0.0000,  0.0000)
  63 H      1.393525    9.757985   18.541633    ( 0.0000,  0.0000,  0.0000)
  64 H      4.893857    6.144931   20.301619    ( 0.0000,  0.0000,  0.0000)
  65 H      4.792306    7.726865   20.323119    ( 0.0000,  0.0000,  0.0000)
  66 O      7.503083    2.998392   19.176597    ( 0.0000,  0.0000,  0.0000)
  67 O      4.044397    4.694493   19.620245    ( 0.0000,  0.0000,  0.0000)
  68 O      1.305815    0.850685   19.543471    ( 0.0000,  0.0000,  0.0000)
  69 O      5.377034    2.523395   20.617012    ( 0.0000,  0.0000,  0.0000)
  70 O      7.696149    7.271541   19.565028    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050355    9.156316   19.611672    ( 0.0000,  0.0000,  0.0000)
  72 O      1.295391    5.186578   19.542502    ( 0.0000,  0.0000,  0.0000)
  73 O      5.357448    6.963738   20.646167    ( 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     8.872426    1.460741   14.183205    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.161675    3.680841   14.195724    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.459725    1.457989   14.188286    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.746506    3.676589   14.204674    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.045462    4.354161   16.400470    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.731893    2.159880   16.312221    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.457681    4.400427   16.268943    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.177903    2.160674   16.267793    ( 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    11.455915    5.905736   14.190661    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.737921    8.125788   14.188811    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.020691    5.884821   14.213433    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.299081    8.131084   14.185442    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.308417    6.625423   16.280335    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.017650    8.836827   16.292698    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.746368    6.607958   16.298591    ( 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    14.022884    1.451500   14.200397    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.300711    3.680000   14.190312    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.880316    4.391649   16.302487    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.292799    2.195131   16.350041    ( 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     8.881282    5.901194   14.194391    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.170484    8.127823   14.172749    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.451090    8.843430   16.268502    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.171110    6.624876   16.277487    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.874998    8.845188   16.225426    ( 0.0000,  0.0000,  0.0000)
 122 H      8.035731    2.142271   19.284050    ( 0.0000,  0.0000,  0.0000)
 123 H     14.816919    3.107885   17.812034    ( 0.0000,  0.0000,  0.0000)
 124 H     14.124472    2.904633   19.835855    ( 0.0000,  0.0000,  0.0000)
 125 H     10.680665    5.156151   19.671028    ( 0.0000,  0.0000,  0.0000)
 126 H     11.937161    5.218422   18.613954    ( 0.0000,  0.0000,  0.0000)
 127 H      8.649409    4.294541   19.629522    ( 0.0000,  0.0000,  0.0000)
 128 H     12.346232    1.996142   20.281846    ( 0.0000,  0.0000,  0.0000)
 129 H     12.328239    3.594591   20.319016    ( 0.0000,  0.0000,  0.0000)
 130 H      8.671032    5.900929   19.756746    ( 0.0000,  0.0000,  0.0000)
 131 H     15.040927    7.454272   18.588527    ( 0.0000,  0.0000,  0.0000)
 132 H     13.783054    7.243348   20.267174    ( 0.0000,  0.0000,  0.0000)
 133 H     10.709050    9.408110   19.614956    ( 0.0000,  0.0000,  0.0000)
 134 H     11.945568    9.378870   18.618589    ( 0.0000,  0.0000,  0.0000)
 135 H      8.495301    8.743859   19.591695    ( 0.0000,  0.0000,  0.0000)
 136 H      9.087360    9.552559   18.371979    ( 0.0000,  0.0000,  0.0000)
 137 H     12.317964    6.306717   20.164541    ( 0.0000,  0.0000,  0.0000)
 138 H     12.345086    8.037648   20.260706    ( 0.0000,  0.0000,  0.0000)
 139 O     15.029103    3.030073   19.294910    ( 0.0000,  0.0000,  0.0000)
 140 O     11.752802    5.206737   19.598567    ( 0.0000,  0.0000,  0.0000)
 141 O      9.036023    0.686239   19.377122    ( 0.0000,  0.0000,  0.0000)
 142 O     12.846160    2.795295   20.627208    ( 0.0000,  0.0000,  0.0000)
 143 O     15.213686    7.426793   19.579596    ( 0.0000,  0.0000,  0.0000)
 144 O     11.732293    9.366226   19.598770    ( 0.0000,  0.0000,  0.0000)
 145 O      9.250589    5.074208   19.820323    ( 0.0000,  0.0000,  0.0000)
 146 O     12.814067    7.189953   20.635609    ( 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  19:30:59  +0.55   +inf  -635.413759    3             
iter:   2  19:32:31  -1.17  -1.12  -642.859572    39            
iter:   3  19:34:03  -1.15  -1.12  -607.199574    39            
iter:   4  19:35:36  -0.40  -1.18  -645.922908    38            
iter:   5  19:37:08  -2.44  -1.31  -606.976668    35            
iter:   6  19:38:40  -1.38  -1.42  -562.871126    36            
iter:   7  19:40:13  -1.69  -1.57  -547.522172    37            
iter:   8  19:41:45  -2.63  -1.63  -547.679417    3             
iter:   9  19:43:17  -3.87  -1.61  -548.158137    3             
iter:  10  19:44:50  -1.08  -1.61  -551.569022    36            
iter:  11  19:46:22  -1.99  -1.58  -550.328769    37            
iter:  12  19:47:54  -3.01  -1.66  -548.867477    4             
iter:  13  19:49:26  -1.41  -1.69  -537.750586    2             
iter:  14  19:50:59  -2.86  -2.31  -537.174267    3             
iter:  15  19:52:31  -3.34  -2.38  -536.842690    3             
iter:  16  19:54:03  -3.49  -2.42  -536.619611    3             
iter:  17  19:55:36  -2.73  -2.49  -536.657165    36            
iter:  18  19:57:08  -3.55  -2.39  -536.220631    4             
iter:  19  19:58:40  -3.82  -2.58  -536.107323    3             
iter:  20  20:00:13  -2.89  -2.66  -536.246345    3             
iter:  21  20:01:45  -3.86  -2.57  -536.044516    3             
iter:  22  20:03:18  -4.31  -2.98  -536.029589    2             
iter:  23  20:04:50  -4.34  -3.07  -536.021945    3             
iter:  24  20:06:22  -5.18  -3.40  -536.021766    3             
iter:  25  20:07:55  -4.62  -3.40  -536.028247    3             
iter:  26  20:09:27  -5.01  -3.21  -536.019294    3             
iter:  27  20:10:59  -5.67  -3.60  -536.018800    2             
iter:  28  20:12:32  -5.94  -3.76  -536.018207    2             
iter:  29  20:14:04  -5.87  -3.85  -536.018627    3             
iter:  30  20:15:37  -5.87  -3.71  -536.017922    2             
iter:  31  20:17:09  -5.93  -3.93  -536.018516    3             
iter:  32  20:18:41  -6.21  -3.73  -536.017688    2             
iter:  33  20:20:13  -5.54  -4.01  -536.017834    2             
iter:  34  20:21:46  -6.50  -4.07  -536.017454    2             
iter:  35  20:23:18  -7.11  -4.39  -536.017391    2             
iter:  36  20:24:50  -6.84  -4.50  -536.017393    2             
iter:  37  20:26:23  -7.83  -4.69  -536.017398    2             

Converged after 37 iterations.

Dipole moment: (82.634254, -11.220444, -0.164274) |e|*Ang

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

Kinetic:       -1228.826815
Potential:     +921.597236
External:        +0.000000
XC:            -250.158034
Entropy (-ST):   -1.080061
Local:          +21.910246
--------------------------
Free energy:   -536.557429
Extrapolated:  -536.017398

Dipole-layer corrected work functions: 4.788904, 5.005380 eV

Fermi level: -2.43753

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.51670    0.17205
  0   592     -2.40404    0.10426
  0   593     -2.37597    0.08770
  0   594     -2.36555    0.08186

  1   591     -2.65351    0.22415
  1   592     -2.63325    0.21906
  1   593     -2.52426    0.17605
  1   594     -2.38139    0.09080


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

Initializing position-dependent things.

Timing:                              incl.     excl.
-----------------------------------------------------------
Hamiltonian:                         6.404     0.017   0.0% |
 Atomic:                             0.203     0.002   0.0% |
  XC Correction:                     0.201     0.201   0.0% |
 Calculate atomic Hamiltonians:      5.094     5.094   0.1% |
 Communicate:                        0.071     0.071   0.0% |
 Initialize Hamiltonian:             0.001     0.001   0.0% |
 Poisson:                            0.205     0.205   0.0% |
 XC 3D grid:                         0.811     0.811   0.0% |
LCAO initialization:               171.485     0.111   0.0% |
 LCAO eigensolver:                  14.955     0.006   0.0% |
  Calculate projections:             0.000     0.000   0.0% |
  DenseAtomicCorrection:             0.000     0.000   0.0% |
  Distribute overlap matrix:        12.693    12.693   0.4% |
  Orbital Layouts:                   1.059     1.059   0.0% |
  Potential matrix:                  1.126     1.126   0.0% |
  Sum over cells:                    0.071     0.071   0.0% |
 LCAO to grid:                     151.022   151.022   4.2% |-|
 Set positions (LCAO WFS):           5.397     4.835   0.1% |
  Basic WFS set positions:           0.004     0.004   0.0% |
  Basis functions set positions:     0.001     0.001   0.0% |
  P tci:                             0.001     0.001   0.0% |
  ST tci:                            0.336     0.336   0.0% |
  mktci:                             0.220     0.220   0.0% |
PWDescriptor:                        0.168     0.168   0.0% |
Redistribute:                        0.001     0.001   0.0% |
SCF-cycle:                        3407.035    10.268   0.3% |
 Davidson:                        2864.835   880.336  24.4% |---------|
  Apply H:                         203.247   197.202   5.5% |-|
   HMM T:                            6.045     6.045   0.2% |
  Subspace diag:                   426.482     0.006   0.0% |
   calc_h_matrix:                  270.255    70.661   2.0% ||
    Apply H:                       199.594   193.680   5.4% |-|
     HMM T:                          5.914     5.914   0.2% |
   diagonalize:                     17.021    17.021   0.5% |
   rotate_psi:                     139.200   139.200   3.9% |-|
  calc. matrices:                  918.024   520.227  14.4% |-----|
   Apply H:                        397.797   386.274  10.7% |---|
    HMM T:                          11.522    11.522   0.3% |
  diagonalize:                     156.749   156.749   4.3% |-|
  rotate_psi:                      279.997   279.997   7.7% |--|
 Density:                          296.186     0.001   0.0% |
  Atomic density matrices:           1.468     1.468   0.0% |
  Mix:                             184.869   184.869   5.1% |-|
  Multipole moments:                 0.125     0.125   0.0% |
  Pseudo density:                  109.721   109.719   3.0% ||
   Symmetrize density:               0.002     0.002   0.0% |
 Hamiltonian:                      227.029     0.718   0.0% |
  Atomic:                            7.412     0.116   0.0% |
   XC Correction:                    7.295     7.295   0.2% |
  Calculate atomic Hamiltonians:   178.695   178.695   4.9% |-|
  Communicate:                       7.061     7.061   0.2% |
  Poisson:                           4.593     4.593   0.1% |
  XC 3D grid:                       28.550    28.550   0.8% |
 Orthonormalize:                     8.718     0.000   0.0% |
  calc_s_matrix:                     0.978     0.978   0.0% |
  inverse-cholesky:                  0.310     0.310   0.0% |
  projections:                       5.446     5.446   0.2% |
  rotate_psi_s:                      1.985     1.985   0.1% |
Set symmetry:                        0.001     0.001   0.0% |
Other:                              28.415    28.415   0.8% |
-----------------------------------------------------------
Total:                                      3613.508 100.0%

Date: Thu Jun 23 20:26:39 2022
