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

User:   hhkri@c002.nifl.fysik.dtu.dk
Date:   Fri Sep 10 09:54:36 2021
Arch:   x86_64
Pid:    97327
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)

8 k-points: 2 x 4 x 1 Monkhorst-Pack grid
4 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.25000000   -0.37500000    0.00000000          2/8
   1:     0.25000000   -0.12500000    0.00000000          2/8
   2:     0.25000000    0.12500000    0.00000000          2/8
   3:     0.25000000    0.37500000    0.00000000          2/8

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 124682, 124768
  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: 377.16 MiB
  Calculator: 2900.65 MiB
    Density: 39.85 MiB
      Arrays: 14.40 MiB
      Localized functions: 19.91 MiB
      Mixer: 5.54 MiB
    Hamiltonian: 9.95 MiB
      Arrays: 9.41 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.54 MiB
    Wavefunctions: 2850.85 MiB
      Arrays psit_nG: 1365.03 MiB
      Eigensolver: 1453.02 MiB
      Projections: 2.31 MiB
      Projectors: 2.19 MiB
      PW-descriptor: 28.30 MiB

Total number of cores used: 40
Parallelization over k-points: 4
Domain decomposition: 2 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        O  H    |  
 |    |         H     H O          HH     O |  
 |   H|    H  OHO      H HO   H  HO       H |  
 |   H|O      H    H     H      H     H     |  
 | H  |H Cu   HCu    CH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    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     1.138279    1.486486   14.203935    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442749    3.693929   14.171633    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741323    1.485126   14.197770    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009580    3.699548   14.171560    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.277262    4.445548   16.312655    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992452    2.208591   16.320989    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.695044    4.447873   16.242930    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.430410    2.208129   16.270880    ( 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     3.727821    5.932175   14.184365    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013362    8.155066   14.180198    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291189    5.908777   14.197672    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578995    8.156082   14.169191    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.573651    6.661260   16.236907    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287743    8.863424   16.268478    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000060    6.660969   16.278565    ( 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     6.301582    1.475192   14.192378    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587666    3.700215   14.203858    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163447    4.449743   16.229799    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580247    2.207090   16.380997    ( 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     1.157284    5.930725   14.173001    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440906    8.151315   14.170947    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.716944    8.888997   16.248063    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432191    6.673720   16.277109    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145261    8.884477   16.244123    ( 0.0000,  0.0000,  0.0000)
  48 H      0.319093    1.717816   19.821831    ( 0.0000,  0.0000,  0.0000)
  49 H      6.245716    2.975847   17.215692    ( 0.0000,  0.0000,  0.0000)
  50 H      6.812679    2.515451   20.011411    ( 0.0000,  0.0000,  0.0000)
  51 H      3.054424    4.630178   19.727741    ( 0.0000,  0.0000,  0.0000)
  52 H      4.202889    4.645494   18.640588    ( 0.0000,  0.0000,  0.0000)
  53 H      0.714591    3.801566   19.692601    ( 0.0000,  0.0000,  0.0000)
  54 H      1.388438    4.684788   18.559652    ( 0.0000,  0.0000,  0.0000)
  55 H      4.850100    1.618039   20.306793    ( 0.0000,  0.0000,  0.0000)
  56 H      4.828428    3.197596   20.340888    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373059    5.989762   19.674019    ( 0.0000,  0.0000,  0.0000)
  58 H      7.472468    6.938617   18.615653    ( 0.0000,  0.0000,  0.0000)
  59 H      6.752124    6.913765   20.054684    ( 0.0000,  0.0000,  0.0000)
  60 H      3.069205    9.070873   19.677577    ( 0.0000,  0.0000,  0.0000)
  61 H      4.246873    9.095328   18.622850    ( 0.0000,  0.0000,  0.0000)
  62 H      0.811672    8.265227   19.722678    ( 0.0000,  0.0000,  0.0000)
  63 H      1.265125    9.237184   18.586324    ( 0.0000,  0.0000,  0.0000)
  64 H      4.854141    6.059047   20.310766    ( 0.0000,  0.0000,  0.0000)
  65 H      4.848030    7.649726   20.319555    ( 0.0000,  0.0000,  0.0000)
  66 O      7.736985    2.560630   19.560510    ( 0.0000,  0.0000,  0.0000)
  67 O      4.059643    4.655983   19.624432    ( 0.0000,  0.0000,  0.0000)
  68 O      1.320878    0.223037   19.577370    ( 0.0000,  0.0000,  0.0000)
  69 O      5.349089    2.407878   20.663900    ( 0.0000,  0.0000,  0.0000)
  70 O      7.699683    6.955448   19.584165    ( 0.0000,  0.0000,  0.0000)
  71 O      4.077780    9.091187   19.602920    ( 0.0000,  0.0000,  0.0000)
  72 O      1.305231    4.665604   19.555639    ( 0.0000,  0.0000,  0.0000)
  73 O      5.363636    6.854719   20.650372    ( 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     8.847041    1.487813   14.206084    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.147525    3.699437   14.190539    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.450333    1.485605   14.194000    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.721581    3.699578   14.169359    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.995968    4.447328   16.316870    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.704999    2.207657   16.314741    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.422080    4.450957   16.237600    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.144897    2.204137   16.267057    ( 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    11.442645    5.933681   14.183716    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.725902    8.155110   14.178740    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.006487    5.910009   14.198858    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.290603    8.155300   14.171644    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.291206    6.658431   16.252517    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.002767    8.860421   16.273673    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.720109    6.663071   16.283959    ( 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    14.010994    1.471463   14.189730    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.290859    3.696535   14.180937    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.881420    4.454560   16.302745    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.290061    2.208931   16.361130    ( 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     8.870582    5.921760   14.190069    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.151991    8.152683   14.167993    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.434392    8.889785   16.247863    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.153630    6.681282   16.269947    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.856193    8.883973   16.241346    ( 0.0000,  0.0000,  0.0000)
 122 H      8.220554    1.749162   19.874916    ( 0.0000,  0.0000,  0.0000)
 123 H     13.959428    2.970980   17.206635    ( 0.0000,  0.0000,  0.0000)
 124 H     14.334282    2.497259   20.036205    ( 0.0000,  0.0000,  0.0000)
 125 H     10.628842    4.777761   19.632236    ( 0.0000,  0.0000,  0.0000)
 126 H     11.960875    4.818614   18.637387    ( 0.0000,  0.0000,  0.0000)
 127 H      8.658718    3.856073   19.657360    ( 0.0000,  0.0000,  0.0000)
 128 H     12.392349    1.584833   20.274700    ( 0.0000,  0.0000,  0.0000)
 129 H     12.331945    3.177026   20.310404    ( 0.0000,  0.0000,  0.0000)
 130 H      8.672523    5.508740   19.692078    ( 0.0000,  0.0000,  0.0000)
 131 H     15.008097    6.877036   18.609693    ( 0.0000,  0.0000,  0.0000)
 132 H     13.796877    6.749172   20.316513    ( 0.0000,  0.0000,  0.0000)
 133 H     10.776845    8.941059   19.633336    ( 0.0000,  0.0000,  0.0000)
 134 H     12.020880    8.902050   18.621784    ( 0.0000,  0.0000,  0.0000)
 135 H      8.619050    8.289994   19.689560    ( 0.0000,  0.0000,  0.0000)
 136 H      9.087815    9.339882   18.606555    ( 0.0000,  0.0000,  0.0000)
 137 H     12.298382    5.869544   20.178533    ( 0.0000,  0.0000,  0.0000)
 138 H     12.398268    7.611168   20.275951    ( 0.0000,  0.0000,  0.0000)
 139 O     15.255390    2.558297   19.585625    ( 0.0000,  0.0000,  0.0000)
 140 O     11.728273    4.819643   19.605863    ( 0.0000,  0.0000,  0.0000)
 141 O      9.206140    0.223900   19.574577    ( 0.0000,  0.0000,  0.0000)
 142 O     12.842132    2.392903   20.653093    ( 0.0000,  0.0000,  0.0000)
 143 O     15.220759    6.847079   19.587452    ( 0.0000,  0.0000,  0.0000)
 144 O     11.810605    8.917565   19.596349    ( 0.0000,  0.0000,  0.0000)
 145 O      9.253183    4.696057   19.564700    ( 0.0000,  0.0000,  0.0000)
 146 O     12.824176    6.745161   20.661253    ( 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  09:57:03  +0.55   +inf  -638.021575    3             
iter:   2  09:57:54  -1.18  -1.12  -641.839236    38            
iter:   3  09:58:44  -1.06  -1.12  -621.112760    39            
iter:   4  09:59:34  -0.28  -1.15  -674.708912    37            
iter:   5  10:00:25  -2.05  -1.28  -606.890823    35            
iter:   6  10:01:15  -1.40  -1.44  -562.373904    36            
iter:   7  10:02:05  -1.77  -1.59  -545.585212    37            
iter:   8  10:02:56  -2.32  -1.69  -547.123650    36            
iter:   9  10:03:46  -2.60  -1.66  -543.066158    34            
iter:  10  10:04:37  -0.84  -1.76  -578.286158    4             
iter:  11  10:05:27  -1.79  -1.42  -551.847476    37            
iter:  12  10:06:17  -1.56  -1.69  -543.651134    36            
iter:  13  10:07:08  -2.11  -2.02  -541.936279    4             
iter:  14  10:07:58  -1.79  -2.04  -541.526487    36            
iter:  15  10:08:48  -2.69  -1.90  -538.607307    4             
iter:  16  10:09:39  -2.93  -2.17  -537.974677    3             
iter:  17  10:10:29  -2.90  -2.43  -537.443478    36            
iter:  18  10:11:19  -3.16  -2.55  -537.703623    4             
iter:  19  10:12:10  -3.09  -2.34  -537.368987    3             
iter:  20  10:13:00  -3.07  -2.56  -537.671786    3             
iter:  21  10:13:50  -3.47  -2.44  -537.408600    3             
iter:  22  10:14:41  -3.19  -2.83  -537.358065    4             
iter:  23  10:15:31  -3.79  -2.82  -537.314887    4             
iter:  24  10:16:21  -4.79  -3.10  -537.303393    2             
iter:  25  10:17:11  -4.98  -3.29  -537.296338    3             
iter:  26  10:18:01  -5.20  -3.38  -537.298254    3             
iter:  27  10:18:52  -5.57  -3.34  -537.295376    3             
iter:  28  10:19:42  -5.64  -3.47  -537.294370    3             
iter:  29  10:20:32  -5.33  -3.66  -537.293939    3             
iter:  30  10:21:22  -5.75  -3.88  -537.293908    2             
iter:  31  10:22:13  -6.44  -4.16  -537.293590    2             
iter:  32  10:23:03  -6.93  -4.29  -537.293572    2             
iter:  33  10:23:53  -6.98  -4.33  -537.293651    3             
iter:  34  10:24:43  -7.78  -4.53  -537.293627    2             

Converged after 34 iterations.

Dipole moment: (88.478785, -34.803026, -0.569648) |e|*Ang

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

Kinetic:       -1209.082399
Potential:     +905.955761
External:        +0.000000
XC:            -255.459219
Entropy (-ST):   -1.055207
Local:          +21.819833
--------------------------
Free energy:   -537.821230
Extrapolated:  -537.293627

Dipole-layer corrected work functions: 4.809297, 5.559964 eV

Fermi level: -2.80228

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.94163    0.40057
  0   592     -2.85361    0.31279
  0   593     -2.80958    0.25912
  0   594     -2.75698    0.19431

  1   591     -2.93440    0.39469
  1   592     -2.87994    0.34247
  1   593     -2.86324    0.32392
  1   594     -2.80489    0.25326


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

Initializing position-dependent things.

Timing:                              incl.     excl.
-----------------------------------------------------------
Hamiltonian:                         3.693     0.017   0.0% |
 Atomic:                             0.204     0.002   0.0% |
  XC Correction:                     0.202     0.202   0.0% |
 Calculate atomic Hamiltonians:      2.589     2.589   0.1% |
 Communicate:                        0.224     0.224   0.0% |
 Initialize Hamiltonian:             0.001     0.001   0.0% |
 Poisson:                            0.204     0.204   0.0% |
 XC 3D grid:                         0.455     0.455   0.0% |
LCAO initialization:                89.903     0.114   0.0% |
 LCAO eigensolver:                   8.199     0.004   0.0% |
  Calculate projections:             0.000     0.000   0.0% |
  DenseAtomicCorrection:             0.000     0.000   0.0% |
  Distribute overlap matrix:         6.597     6.597   0.4% |
  Orbital Layouts:                   0.985     0.985   0.1% |
  Potential matrix:                  0.567     0.567   0.0% |
  Sum over cells:                    0.046     0.046   0.0% |
 LCAO to grid:                      78.764    78.764   4.3% |-|
 Set positions (LCAO WFS):           2.826     2.432   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:                            0.173     0.173   0.0% |
  mktci:                             0.216     0.216   0.0% |
PWDescriptor:                        0.140     0.140   0.0% |
Redistribute:                        0.001     0.001   0.0% |
SCF-cycle:                        1707.174     4.173   0.2% |
 Davidson:                        1446.646   436.844  24.1% |---------|
  Apply H:                          96.039    93.203   5.1% |-|
   HMM T:                            2.836     2.836   0.2% |
  Subspace diag:                   205.937     0.005   0.0% |
   calc_h_matrix:                  126.295    32.823   1.8% ||
    Apply H:                        93.473    90.549   5.0% |-|
     HMM T:                          2.924     2.924   0.2% |
   diagonalize:                     12.625    12.625   0.7% |
   rotate_psi:                      67.013    67.013   3.7% ||
  calc. matrices:                  436.015   247.744  13.6% |----|
   Apply H:                        188.271   182.430  10.0% |---|
    HMM T:                           5.840     5.840   0.3% |
  diagonalize:                     136.060   136.060   7.5% |--|
  rotate_psi:                      135.751   135.751   7.5% |--|
 Density:                          138.925     0.001   0.0% |
  Atomic density matrices:           0.716     0.716   0.0% |
  Mix:                              86.150    86.150   4.7% |-|
  Multipole moments:                 0.060     0.060   0.0% |
  Pseudo density:                   51.998    51.996   2.9% ||
   Symmetrize density:               0.002     0.002   0.0% |
 Hamiltonian:                      112.710     0.596   0.0% |
  Atomic:                            6.666     0.049   0.0% |
   XC Correction:                    6.617     6.617   0.4% |
  Calculate atomic Hamiltonians:    84.032    84.032   4.6% |-|
  Communicate:                       2.959     2.959   0.2% |
  Poisson:                           3.995     3.995   0.2% |
  XC 3D grid:                       14.463    14.463   0.8% |
 Orthonormalize:                     4.720     0.001   0.0% |
  calc_s_matrix:                     0.491     0.491   0.0% |
  inverse-cholesky:                  0.179     0.179   0.0% |
  projections:                       3.059     3.059   0.2% |
  rotate_psi_s:                      0.991     0.991   0.1% |
Set symmetry:                        0.001     0.001   0.0% |
Other:                              15.430    15.430   0.8% |
-----------------------------------------------------------
Total:                                      1816.343 100.0%

Date: Fri Sep 10 10:24:52 2021
