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

User:   hhkri@a035.nifl.fysik.dtu.dk
Date:   Mon Sep 13 07:29:33 2021
Arch:   x86_64
Pid:    174612
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: -4355125.188920

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: 378.34 MiB
  Calculator: 2892.58 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: 2842.78 MiB
      Arrays psit_nG: 1361.22 MiB
      Eigensolver: 1448.77 MiB
      Projections: 2.29 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: 145
Number of atomic orbitals: 961
Number of bands in calculation: 715
Bands to converge: occupied states only
Number of valence electrons: 1185

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
  715 bands from LCAO basis set

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 |    | H        HO        H        O  H    |  
 |    |         H     H O          H      O |  
 |   H|    H  OHO      H HO   H  HO       H |  
 |   H|O      H    H    H       H     H     |  
 | H  |H Cu   HCu    OH     Cu   HCu    Ou  |  
 |  O |  H Ou    Cu    CO   H Ou    Cu    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     1.151968    1.481222   14.193475    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442398    3.697500   14.177040    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.727124    1.477809   14.182364    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014361    3.697418   14.187754    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.279892    4.445522   16.280752    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.997797    2.210043   16.283656    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.713204    4.436878   16.259644    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.434149    2.210260   16.278738    ( 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     3.727965    5.930673   14.185059    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014558    8.152452   14.186236    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.292732    5.923080   14.179290    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578712    8.155284   14.174239    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.572356    6.665931   16.238512    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287561    8.881783   16.286941    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.002823    6.663199   16.284137    ( 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     6.303757    1.478997   14.208601    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585624    3.697784   14.219453    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153126    4.441643   16.242967    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580146    2.208362   16.345903    ( 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     1.157033    5.929181   14.173570    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441130    8.149733   14.176780    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.714996    8.887557   16.253058    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433384    6.659824   16.274915    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.148214    8.882331   16.247978    ( 0.0000,  0.0000,  0.0000)
  48 H      0.310060    1.718643   19.805334    ( 0.0000,  0.0000,  0.0000)
  49 H      6.805801    2.515466   20.002699    ( 0.0000,  0.0000,  0.0000)
  50 H      3.056470    4.628699   19.726746    ( 0.0000,  0.0000,  0.0000)
  51 H      4.205155    4.643990   18.637534    ( 0.0000,  0.0000,  0.0000)
  52 H      0.713420    3.803649   19.687575    ( 0.0000,  0.0000,  0.0000)
  53 H      1.387553    4.684942   18.558918    ( 0.0000,  0.0000,  0.0000)
  54 H      4.849681    1.619009   20.306882    ( 0.0000,  0.0000,  0.0000)
  55 H      4.828161    3.198841   20.339554    ( 0.0000,  0.0000,  0.0000)
  56 H      0.371812    5.991900   19.675430    ( 0.0000,  0.0000,  0.0000)
  57 H      7.471846    6.939764   18.615487    ( 0.0000,  0.0000,  0.0000)
  58 H      6.752045    6.914172   20.053925    ( 0.0000,  0.0000,  0.0000)
  59 H      3.070800    9.070358   19.676997    ( 0.0000,  0.0000,  0.0000)
  60 H      4.249357    9.096120   18.622332    ( 0.0000,  0.0000,  0.0000)
  61 H      0.811979    8.267324   19.722374    ( 0.0000,  0.0000,  0.0000)
  62 H      1.265261    9.238530   18.585893    ( 0.0000,  0.0000,  0.0000)
  63 H      4.854018    6.058719   20.310628    ( 0.0000,  0.0000,  0.0000)
  64 H      4.847845    7.649569   20.319693    ( 0.0000,  0.0000,  0.0000)
  65 O      7.727055    2.561298   19.543216    ( 0.0000,  0.0000,  0.0000)
  66 O      4.061759    4.655659   19.622121    ( 0.0000,  0.0000,  0.0000)
  67 O      1.320955    0.225346   19.577828    ( 0.0000,  0.0000,  0.0000)
  68 O      5.348593    2.409433   20.663162    ( 0.0000,  0.0000,  0.0000)
  69 O      7.699230    6.955988   19.583825    ( 0.0000,  0.0000,  0.0000)
  70 O      4.079383    9.092056   19.602605    ( 0.0000,  0.0000,  0.0000)
  71 O      1.305417    4.664787   19.555170    ( 0.0000,  0.0000,  0.0000)
  72 O      5.362981    6.854885   20.651390    ( 0.0000,  0.0000,  0.0000)
  73 Cu    11.445002    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  74 Cu    12.730169    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  75 Cu     8.874669    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu    10.159836    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  77 Cu    11.445002    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  78 Cu    10.159836    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  79 Cu    14.015335    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  80 Cu    12.730169    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  81 Cu     8.861919    1.482872   14.195852    ( 0.0000,  0.0000,  0.0000)
  82 Cu    10.148630    3.702978   14.195958    ( 0.0000,  0.0000,  0.0000)
  83 Cu    11.437719    1.478343   14.180297    ( 0.0000,  0.0000,  0.0000)
  84 Cu    12.725934    3.696584   14.185718    ( 0.0000,  0.0000,  0.0000)
  85 Cu    14.000062    4.445850   16.282655    ( 0.0000,  0.0000,  0.0000)
  86 Cu    12.713403    2.209390   16.281440    ( 0.0000,  0.0000,  0.0000)
  87 Cu    11.441034    4.439122   16.255370    ( 0.0000,  0.0000,  0.0000)
  88 Cu    10.151096    2.206149   16.274617    ( 0.0000,  0.0000,  0.0000)
  89 Cu    14.015335    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  90 Cu    15.300502    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  91 Cu    11.445002    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  92 Cu    12.730169    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  93 Cu    14.015335    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  94 Cu    12.730169    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  95 Cu    15.300502    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  96 Cu    11.442397    5.931466   14.184847    ( 0.0000,  0.0000,  0.0000)
  97 Cu    12.726555    8.151856   14.185127    ( 0.0000,  0.0000,  0.0000)
  98 Cu    14.006887    5.924172   14.179995    ( 0.0000,  0.0000,  0.0000)
  99 Cu    15.289304    8.153443   14.176845    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289284    6.661937   16.254678    ( 0.0000,  0.0000,  0.0000)
 101 Cu    14.002062    8.878555   16.292496    ( 0.0000,  0.0000,  0.0000)
 102 Cu    12.723427    6.664930   16.289454    ( 0.0000,  0.0000,  0.0000)
 103 Cu    14.015335    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
 104 Cu    15.300502    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
 105 Cu    15.300502    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
 106 Cu     8.874669    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
 107 Cu    14.012501    1.474177   14.205901    ( 0.0000,  0.0000,  0.0000)
 108 Cu    15.287472    3.693495   14.195292    ( 0.0000,  0.0000,  0.0000)
 109 Cu     8.870012    4.445930   16.315663    ( 0.0000,  0.0000,  0.0000)
 110 Cu    15.289595    2.210361   16.328244    ( 0.0000,  0.0000,  0.0000)
 111 Cu     8.874669    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
 112 Cu    10.159836    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
 113 Cu     8.874669    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 114 Cu    11.445002    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
 115 Cu    10.159836    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
 116 Cu     8.870595    5.921489   14.189536    ( 0.0000,  0.0000,  0.0000)
 117 Cu    10.153087    8.151357   14.174430    ( 0.0000,  0.0000,  0.0000)
 118 Cu    11.433724    8.888999   16.253989    ( 0.0000,  0.0000,  0.0000)
 119 Cu    10.155371    6.667650   16.267575    ( 0.0000,  0.0000,  0.0000)
 120 Cu     8.861167    8.881937   16.245180    ( 0.0000,  0.0000,  0.0000)
 121 H      8.213115    1.749590   19.855214    ( 0.0000,  0.0000,  0.0000)
 122 H     14.326099    2.498019   20.024661    ( 0.0000,  0.0000,  0.0000)
 123 H     10.635621    4.776825   19.630722    ( 0.0000,  0.0000,  0.0000)
 124 H     11.960697    4.824497   18.633307    ( 0.0000,  0.0000,  0.0000)
 125 H      8.656059    3.859558   19.652323    ( 0.0000,  0.0000,  0.0000)
 126 H     12.392920    1.590239   20.270854    ( 0.0000,  0.0000,  0.0000)
 127 H     12.335289    3.181626   20.305790    ( 0.0000,  0.0000,  0.0000)
 128 H      8.670563    5.509676   19.691516    ( 0.0000,  0.0000,  0.0000)
 129 H     15.007794    6.879220   18.611213    ( 0.0000,  0.0000,  0.0000)
 130 H     13.795896    6.751238   20.314659    ( 0.0000,  0.0000,  0.0000)
 131 H     10.778179    8.942813   19.633039    ( 0.0000,  0.0000,  0.0000)
 132 H     12.022127    8.904392   18.622119    ( 0.0000,  0.0000,  0.0000)
 133 H      8.618057    8.290055   19.690586    ( 0.0000,  0.0000,  0.0000)
 134 H      9.087359    9.337308   18.605897    ( 0.0000,  0.0000,  0.0000)
 135 H     12.300270    5.873331   20.180011    ( 0.0000,  0.0000,  0.0000)
 136 H     12.396979    7.613361   20.273681    ( 0.0000,  0.0000,  0.0000)
 137 O     15.244340    2.558066   19.565978    ( 0.0000,  0.0000,  0.0000)
 138 O     11.731434    4.817833   19.603367    ( 0.0000,  0.0000,  0.0000)
 139 O      9.203917    0.225258   19.574929    ( 0.0000,  0.0000,  0.0000)
 140 O     12.842352    2.396987   20.652272    ( 0.0000,  0.0000,  0.0000)
 141 O     15.220246    6.849719   19.589249    ( 0.0000,  0.0000,  0.0000)
 142 O     11.810983    8.919156   19.596710    ( 0.0000,  0.0000,  0.0000)
 143 O      9.251243    4.697164   19.565579    ( 0.0000,  0.0000,  0.0000)
 144 O     12.823346    6.747348   20.660987    ( 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  07:31:41  +0.54   +inf  -629.740005    3             
iter:   2  07:32:23  -1.17  -1.12  -635.374878    37            
iter:   3  07:33:05  -1.08  -1.12  -610.084453    38            
iter:   4  07:33:47  -0.30  -1.16  -662.543577    35            
iter:   5  07:34:28  -2.14  -1.28  -600.756262    37            
iter:   6  07:35:10  -1.33  -1.43  -554.688011    36            
iter:   7  07:35:52  -1.76  -1.58  -538.648208    35            
iter:   8  07:36:34  -2.35  -1.69  -540.162430    34            
iter:   9  07:37:16  -2.72  -1.65  -536.400945    35            
iter:  10  07:37:57  -0.72  -1.75  -585.537870    36            
iter:  11  07:38:39  -1.55  -1.35  -545.750174    37            
iter:  12  07:39:21  -1.52  -1.68  -537.001811    36            
iter:  13  07:40:03  -2.45  -2.01  -534.568478    3             
iter:  14  07:40:45  -1.80  -2.08  -538.508746    34            
iter:  15  07:41:26  -2.56  -1.77  -532.397439    4             
iter:  16  07:42:08  -2.55  -2.06  -531.086875    4             
iter:  17  07:42:50  -2.60  -2.42  -530.999697    33            
iter:  18  07:43:32  -3.11  -2.33  -530.335953    4             
iter:  19  07:44:14  -3.56  -2.66  -530.235800    4             
iter:  20  07:44:55  -3.06  -2.73  -530.380004    4             
iter:  21  07:45:37  -3.89  -2.64  -530.283598    4             
iter:  22  07:46:19  -3.91  -2.94  -530.216202    3             
iter:  23  07:47:01  -3.90  -3.08  -530.199594    4             
iter:  24  07:47:43  -4.77  -3.26  -530.189876    4             
iter:  25  07:48:24  -5.46  -3.51  -530.188932    3             
iter:  26  07:49:06  -5.34  -3.56  -530.189082    3             
iter:  27  07:49:48  -5.76  -3.65  -530.188529    3             
iter:  28  07:50:30  -6.36  -3.83  -530.188256    3             
iter:  29  07:51:12  -6.31  -3.96  -530.188112    3             
iter:  30  07:51:54  -6.28  -4.02  -530.188240    3             
iter:  31  07:52:35  -7.20  -4.15  -530.188242    2             
iter:  32  07:53:17  -6.69  -4.21  -530.188119    3             
iter:  33  07:53:59  -7.22  -4.37  -530.188097    2             
iter:  34  07:54:41  -7.00  -4.41  -530.188145    2             
iter:  35  07:55:23  -7.31  -4.53  -530.188199    2             
iter:  36  07:56:04  -7.95  -4.65  -530.188207    2             

Converged after 36 iterations.

Dipole moment: (89.218683, -36.471035, -0.563580) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355125.188920)

Kinetic:       -1213.689769
Potential:     +911.627727
External:        +0.000000
XC:            -249.324748
Entropy (-ST):   -1.112077
Local:          +21.754622
--------------------------
Free energy:   -530.744245
Extrapolated:  -530.188207

Dipole-layer corrected work functions: 4.807467, 5.550139 eV

Fermi level: -2.80265

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   590     -2.90728    0.37003
  0   591     -2.87987    0.34199
  0   592     -2.81665    0.26747
  0   593     -2.76920    0.20857

  1   590     -2.88938    0.35209
  1   591     -2.87017    0.33133
  1   592     -2.85649    0.31571
  1   593     -2.82083    0.27267


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

Initializing position-dependent things.

Timing:                              incl.     excl.
-----------------------------------------------------------
Hamiltonian:                         2.958     0.013   0.0% |
 Atomic:                             0.155     0.001   0.0% |
  XC Correction:                     0.154     0.154   0.0% |
 Calculate atomic Hamiltonians:      2.171     2.171   0.1% |
 Communicate:                        0.090     0.090   0.0% |
 Initialize Hamiltonian:             0.001     0.001   0.0% |
 Poisson:                            0.165     0.165   0.0% |
 XC 3D grid:                         0.362     0.362   0.0% |
LCAO initialization:                80.466     0.093   0.0% |
 LCAO eigensolver:                   6.745     0.004   0.0% |
  Calculate projections:             0.000     0.000   0.0% |
  DenseAtomicCorrection:             0.000     0.000   0.0% |
  Distribute overlap matrix:         5.427     5.427   0.3% |
  Orbital Layouts:                   0.800     0.800   0.1% |
  Potential matrix:                  0.474     0.474   0.0% |
  Sum over cells:                    0.039     0.039   0.0% |
 LCAO to grid:                      71.331    71.331   4.5% |-|
 Set positions (LCAO WFS):           2.298     1.987   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:                            0.134     0.134   0.0% |
  mktci:                             0.173     0.173   0.0% |
PWDescriptor:                        0.152     0.152   0.0% |
Redistribute:                        0.001     0.001   0.0% |
SCF-cycle:                        1502.423     2.066   0.1% |
 Davidson:                        1270.103   383.849  24.0% |---------|
  Apply H:                          88.202    85.434   5.3% |-|
   HMM T:                            2.768     2.768   0.2% |
  Subspace diag:                   185.181     0.005   0.0% |
   calc_h_matrix:                  115.575    28.600   1.8% ||
    Apply H:                        86.975    84.110   5.3% |-|
     HMM T:                          2.865     2.865   0.2% |
   diagonalize:                     10.319    10.319   0.6% |
   rotate_psi:                      59.282    59.282   3.7% ||
  calc. matrices:                  384.677   210.073  13.1% |----|
   Apply H:                        174.604   169.094  10.6% |---|
    HMM T:                           5.510     5.510   0.3% |
  diagonalize:                     111.049   111.049   6.9% |--|
  rotate_psi:                      117.145   117.145   7.3% |--|
 Density:                          125.719     0.001   0.0% |
  Atomic density matrices:           0.598     0.598   0.0% |
  Mix:                              76.730    76.730   4.8% |-|
  Multipole moments:                 0.043     0.043   0.0% |
  Pseudo density:                   48.347    48.346   3.0% ||
   Symmetrize density:               0.001     0.001   0.0% |
 Hamiltonian:                      100.592     0.475   0.0% |
  Atomic:                            5.438     0.065   0.0% |
   XC Correction:                    5.373     5.373   0.3% |
  Calculate atomic Hamiltonians:    75.388    75.388   4.7% |-|
  Communicate:                       3.417     3.417   0.2% |
  Poisson:                           3.329     3.329   0.2% |
  XC 3D grid:                       12.545    12.545   0.8% |
 Orthonormalize:                     3.943     0.000   0.0% |
  calc_s_matrix:                     0.413     0.413   0.0% |
  inverse-cholesky:                  0.150     0.150   0.0% |
  projections:                       2.546     2.546   0.2% |
  rotate_psi_s:                      0.835     0.835   0.1% |
Set symmetry:                        0.001     0.001   0.0% |
Other:                              13.081    13.081   0.8% |
-----------------------------------------------------------
Total:                                      1599.080 100.0%

Date: Mon Sep 13 07:56:12 2021
