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

User:   hhkri@c190.nifl.fysik.dtu.dk
Date:   Thu Jun 23 19:23:33 2022
Arch:   x86_64
Pid:    180286
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: 380.54 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  OO       H |  
 |   H|H      H    H     H       H   H      |  
 | H  |  Cu   HCu    OH     Cu    Cu    OCu |  
 | H O|  H Ou    Cu  H CO   H Ou    Cu H  Cu|  
 |   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     1.153829    1.465015   14.201538    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444125    3.681819   14.188398    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735817    1.465386   14.194520    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020706    3.682254   14.197115    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306380    4.391778   16.327836    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017086    2.179629   16.311803    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728854    4.410548   16.273814    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.447469    2.179155   16.293299    ( 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     3.731392    5.914458   14.190624    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015966    8.136257   14.193018    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297994    5.899925   14.195683    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581798    8.139862   14.174430    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584864    6.636944   16.251159    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300418    8.856467   16.289757    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017396    6.627310   16.295137    ( 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     6.305050    1.460698   14.197164    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588717    3.688060   14.193749    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163955    4.409597   16.282943    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579509    2.198049   16.327239    ( 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     1.160917    5.910043   14.190189    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444637    8.137359   14.187223    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727367    8.861339   16.274375    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443921    6.633086   16.292572    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155116    8.865453   16.281691    ( 0.0000,  0.0000,  0.0000)
  48 H      0.172023    2.165513   19.522733    ( 0.0000,  0.0000,  0.0000)
  49 H      7.292563    2.875637   18.075119    ( 0.0000,  0.0000,  0.0000)
  50 H      6.491801    2.718397   19.917574    ( 0.0000,  0.0000,  0.0000)
  51 H      3.070101    4.919851   19.710773    ( 0.0000,  0.0000,  0.0000)
  52 H      4.207336    4.822802   18.620213    ( 0.0000,  0.0000,  0.0000)
  53 H      0.696481    4.405752   19.612972    ( 0.0000,  0.0000,  0.0000)
  54 H      1.388619    5.289332   18.530266    ( 0.0000,  0.0000,  0.0000)
  55 H      4.861361    1.811151   20.257329    ( 0.0000,  0.0000,  0.0000)
  56 H      4.819542    3.417003   20.312567    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357072    6.597364   19.675517    ( 0.0000,  0.0000,  0.0000)
  58 H      7.479084    7.200831   18.576006    ( 0.0000,  0.0000,  0.0000)
  59 H      6.760049    7.170138   20.015221    ( 0.0000,  0.0000,  0.0000)
  60 H      3.065986    9.460825   19.699754    ( 0.0000,  0.0000,  0.0000)
  61 H      4.209292    9.347251   18.617447    ( 0.0000,  0.0000,  0.0000)
  62 H      0.787147    8.905961   19.694258    ( 0.0000,  0.0000,  0.0000)
  63 H      1.373975    9.780905   18.535119    ( 0.0000,  0.0000,  0.0000)
  64 H      4.867506    6.271835   20.277480    ( 0.0000,  0.0000,  0.0000)
  65 H      4.815599    7.852906   20.315358    ( 0.0000,  0.0000,  0.0000)
  66 O      7.489832    2.851623   19.359840    ( 0.0000,  0.0000,  0.0000)
  67 O      4.069226    4.843061   19.612893    ( 0.0000,  0.0000,  0.0000)
  68 O      1.299890    0.860465   19.542346    ( 0.0000,  0.0000,  0.0000)
  69 O      5.373863    2.619570   20.601210    ( 0.0000,  0.0000,  0.0000)
  70 O      7.699349    7.232645   19.551218    ( 0.0000,  0.0000,  0.0000)
  71 O      4.063658    9.343233   19.609428    ( 0.0000,  0.0000,  0.0000)
  72 O      1.296806    5.213717   19.534334    ( 0.0000,  0.0000,  0.0000)
  73 O      5.348946    7.072334   20.646101    ( 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     8.869046    1.468164   14.185737    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.160441    3.685583   14.195046    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.452975    1.464421   14.195438    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.739511    3.680473   14.201321    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.024927    4.386398   16.356451    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.731765    2.176628   16.322630    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.451124    4.410794   16.273639    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.162190    2.176562   16.282201    ( 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    11.452719    5.913063   14.192318    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.736013    8.134494   14.194772    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.017147    5.897887   14.206802    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.296277    8.138438   14.190491    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.301932    6.636791   16.289613    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.013357    8.853339   16.309838    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.736692    6.626931   16.305397    ( 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    14.019006    1.457333   14.204067    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.297018    3.683323   14.195013    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.873368    4.405709   16.294885    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.287080    2.202217   16.353441    ( 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     8.878387    5.907837   14.192083    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.166419    8.136301   14.177495    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.445599    8.860460   16.277918    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.164535    6.636888   16.279301    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.869098    8.858712   16.233756    ( 0.0000,  0.0000,  0.0000)
 122 H      8.035663    1.992978   19.471788    ( 0.0000,  0.0000,  0.0000)
 123 H     14.834998    2.975778   18.072849    ( 0.0000,  0.0000,  0.0000)
 124 H     14.019655    2.862022   19.914776    ( 0.0000,  0.0000,  0.0000)
 125 H     10.700403    5.098644   19.661098    ( 0.0000,  0.0000,  0.0000)
 126 H     11.946544    5.144945   18.604854    ( 0.0000,  0.0000,  0.0000)
 127 H      8.658663    4.249383   19.657971    ( 0.0000,  0.0000,  0.0000)
 128 H     12.371438    1.996421   20.254171    ( 0.0000,  0.0000,  0.0000)
 129 H     12.367563    3.614108   20.273030    ( 0.0000,  0.0000,  0.0000)
 130 H      8.654246    5.857497   19.740503    ( 0.0000,  0.0000,  0.0000)
 131 H     15.037300    7.481001   18.582727    ( 0.0000,  0.0000,  0.0000)
 132 H     13.794477    7.250703   20.232633    ( 0.0000,  0.0000,  0.0000)
 133 H     10.722388    9.425809   19.616279    ( 0.0000,  0.0000,  0.0000)
 134 H     11.955841    9.419873   18.614098    ( 0.0000,  0.0000,  0.0000)
 135 H      8.522965    8.672089   19.573656    ( 0.0000,  0.0000,  0.0000)
 136 H      9.085606    9.554079   18.382374    ( 0.0000,  0.0000,  0.0000)
 137 H     12.340021    6.326158   20.168427    ( 0.0000,  0.0000,  0.0000)
 138 H     12.346898    8.044707   20.238095    ( 0.0000,  0.0000,  0.0000)
 139 O     15.007310    2.988402   19.361316    ( 0.0000,  0.0000,  0.0000)
 140 O     11.764823    5.133870   19.593305    ( 0.0000,  0.0000,  0.0000)
 141 O      9.047921    0.635428   19.392542    ( 0.0000,  0.0000,  0.0000)
 142 O     12.877558    2.802422   20.599739    ( 0.0000,  0.0000,  0.0000)
 143 O     15.202136    7.439227   19.579105    ( 0.0000,  0.0000,  0.0000)
 144 O     11.747987    9.410973   19.600212    ( 0.0000,  0.0000,  0.0000)
 145 O      9.243229    5.038792   19.830310    ( 0.0000,  0.0000,  0.0000)
 146 O     12.820498    7.198760   20.617181    ( 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  19:28:13  +0.55   +inf  -634.398276    3             
iter:   2  19:29:47  -1.16  -1.12  -643.925764    37            
iter:   3  19:31:21  -1.21  -1.11  -600.855510    39            
iter:   4  19:32:55  -0.48  -1.19  -625.567054    38            
iter:   5  19:34:28  -2.52  -1.37  -600.477118    6             
iter:   6  19:36:02  -1.84  -1.44  -565.306145    36            
iter:   7  19:37:36  -1.38  -1.63  -555.162357    37            
iter:   8  19:39:09  -3.08  -1.53  -548.940177    35            
iter:   9  19:40:43  -2.66  -1.59  -543.795321    31            
iter:  10  19:42:17  -1.50  -1.67  -545.165803    38            
iter:  11  19:43:51  -1.56  -1.65  -545.308870    37            
iter:  12  19:45:24  -2.48  -1.78  -540.967938    36            
iter:  13  19:46:58  -2.11  -1.94  -537.032787    3             
iter:  14  19:48:32  -2.34  -2.26  -537.607071    36            
iter:  15  19:50:05  -2.95  -2.20  -536.735303    3             
iter:  16  19:51:39  -2.88  -2.47  -536.438732    3             
iter:  17  19:53:13  -3.35  -2.53  -536.325354    3             
iter:  18  19:54:46  -4.19  -2.73  -536.277037    3             
iter:  19  19:56:20  -3.69  -2.75  -536.289417    3             
iter:  20  19:57:54  -3.73  -2.80  -536.233084    3             
iter:  21  19:59:27  -3.99  -2.94  -536.221474    3             
iter:  22  20:01:01  -4.78  -3.05  -536.209584    3             
iter:  23  20:02:35  -4.80  -3.21  -536.201528    3             
iter:  24  20:04:08  -4.94  -3.36  -536.200616    3             
iter:  25  20:05:42  -6.04  -3.50  -536.200022    3             
iter:  26  20:07:15  -5.44  -3.52  -536.200025    3             
iter:  27  20:08:49  -6.12  -3.61  -536.200273    3             
iter:  28  20:10:23  -5.35  -3.67  -536.201290    3             
iter:  29  20:11:57  -5.89  -3.59  -536.200174    3             
iter:  30  20:13:30  -6.03  -3.87  -536.199846    3             
iter:  31  20:15:04  -6.65  -4.07  -536.199780    2             
iter:  32  20:16:38  -6.47  -4.14  -536.199725    2             
iter:  33  20:18:11  -7.11  -4.45  -536.199655    2             
iter:  34  20:19:45  -7.50  -4.60  -536.199648    2             

Converged after 34 iterations.

Dipole moment: (82.863919, -8.029814, 0.267254) |e|*Ang

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

Kinetic:       -1238.131170
Potential:     +928.528257
External:        +0.000000
XC:            -247.947912
Entropy (-ST):   -1.083549
Local:          +21.892951
--------------------------
Free energy:   -536.741422
Extrapolated:  -536.199648

Dipole-layer corrected work functions: 4.789472, 4.437291 eV

Fermi level: -2.08306

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.13869    0.15890
  0   592     -2.05526    0.10773
  0   593     -2.02285    0.08846
  0   594     -2.01148    0.08208

  1   591     -2.30840    0.22624
  1   592     -2.29863    0.22405
  1   593     -2.16808    0.17515
  1   594     -2.02046    0.08711


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

Initializing position-dependent things.

Timing:                              incl.     excl.
-----------------------------------------------------------
Hamiltonian:                         6.387     0.014   0.0% |
 Atomic:                             0.208     0.002   0.0% |
  XC Correction:                     0.206     0.206   0.0% |
 Calculate atomic Hamiltonians:      5.026     5.026   0.1% |
 Communicate:                        0.147     0.147   0.0% |
 Initialize Hamiltonian:             0.002     0.002   0.0% |
 Poisson:                            0.220     0.220   0.0% |
 XC 3D grid:                         0.771     0.771   0.0% |
LCAO initialization:               176.376     0.112   0.0% |
 LCAO eigensolver:                  15.304     0.007   0.0% |
  Calculate projections:             0.000     0.000   0.0% |
  DenseAtomicCorrection:             0.000     0.000   0.0% |
  Distribute overlap matrix:        13.003    13.003   0.4% |
  Orbital Layouts:                   1.073     1.073   0.0% |
  Potential matrix:                  1.150     1.150   0.0% |
  Sum over cells:                    0.071     0.071   0.0% |
 LCAO to grid:                     155.571   155.571   4.6% |-|
 Set positions (LCAO WFS):           5.389     4.808   0.1% |
  Basic WFS set positions:           0.004     0.004   0.0% |
  Basis functions set positions:     0.001     0.001   0.0% |
  P tci:                             0.000     0.000   0.0% |
  ST tci:                            0.334     0.334   0.0% |
  mktci:                             0.242     0.242   0.0% |
PWDescriptor:                        0.150     0.150   0.0% |
Redistribute:                        0.001     0.001   0.0% |
SCF-cycle:                        3176.745    15.082   0.4% |
 Davidson:                        2670.289   824.861  24.3% |---------|
  Apply H:                         186.894   181.336   5.4% |-|
   HMM T:                            5.558     5.558   0.2% |
  Subspace diag:                   397.144     0.006   0.0% |
   calc_h_matrix:                  251.169    66.828   2.0% ||
    Apply H:                       184.341   178.875   5.3% |-|
     HMM T:                          5.466     5.466   0.2% |
   diagonalize:                     15.004    15.004   0.4% |
   rotate_psi:                     130.965   130.965   3.9% |-|
  calc. matrices:                  852.861   486.525  14.4% |-----|
   Apply H:                        366.336   355.621  10.5% |---|
    HMM T:                          10.714    10.714   0.3% |
  diagonalize:                     144.467   144.467   4.3% |-|
  rotate_psi:                      264.063   264.063   7.8% |--|
 Density:                          272.555     0.001   0.0% |
  Atomic density matrices:           1.333     1.333   0.0% |
  Mix:                             170.377   170.377   5.0% |-|
  Multipole moments:                 0.119     0.119   0.0% |
  Pseudo density:                  100.725   100.723   3.0% ||
   Symmetrize density:               0.002     0.002   0.0% |
 Hamiltonian:                      209.845     0.642   0.0% |
  Atomic:                            6.780     0.073   0.0% |
   XC Correction:                    6.707     6.707   0.2% |
  Calculate atomic Hamiltonians:   163.080   163.080   4.8% |-|
  Communicate:                       8.989     8.989   0.3% |
  Poisson:                           4.098     4.098   0.1% |
  XC 3D grid:                       26.255    26.255   0.8% |
 Orthonormalize:                     8.974     0.000   0.0% |
  calc_s_matrix:                     0.955     0.955   0.0% |
  inverse-cholesky:                  0.316     0.316   0.0% |
  projections:                       5.736     5.736   0.2% |
  rotate_psi_s:                      1.967     1.967   0.1% |
Set symmetry:                        0.001     0.001   0.0% |
Other:                              28.361    28.361   0.8% |
-----------------------------------------------------------
Total:                                      3388.022 100.0%

Date: Thu Jun 23 20:20:01 2022
