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

User:   hhkri@c056.nifl.fysik.dtu.dk
Date:   Mon Sep 13 23:47:47 2021
Arch:   x86_64
Pid:    67211
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: -4355175.149569

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: 378.15 MiB
  Calculator: 2904.69 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: 2854.89 MiB
      Arrays psit_nG: 1366.93 MiB
      Eigensolver: 1455.14 MiB
      Projections: 2.32 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: 149
Number of atomic orbitals: 965
Number of bands in calculation: 718
Bands to converge: occupied states only
Number of valence electrons: 1189

... initialized

Initializing position-dependent things.

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

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 |    | H        HO        H       OO       |  
 |    |         H    H  OHO        H   H  O |  
 |    HO   H            H   H             H |  
 |   H|       HO H     H        OHO H       |  
 | H  | HCu  HHCu    OH     Cu  H Cu    Ou  |  
 |   O|  H Ou    Cu  H Ou   H Cu    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     1.145050    1.478822   14.201163    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442402    3.692508   14.182838    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738203    1.479790   14.204944    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013169    3.697408   14.191582    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.285095    4.446172   16.354665    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.989435    2.201060   16.336899    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.699112    4.445030   16.272608    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.429449    2.200170   16.294019    ( 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     3.726377    5.929729   14.195205    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.010948    8.147763   14.190864    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.291043    5.909778   14.212534    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.576891    8.153236   14.180349    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.576923    6.657439   16.276974    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.283556    8.856744   16.288134    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.000572    6.654603   16.314153    ( 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     6.294447    1.468871   14.186594    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580328    3.704434   14.189310    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166643    4.446098   16.259126    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582366    2.203207   16.311243    ( 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     1.157158    5.929342   14.184223    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440382    8.146778   14.183710    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717571    8.881322   16.276051    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.431070    6.667111   16.306846    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.143449    8.879215   16.273218    ( 0.0000,  0.0000,  0.0000)
  48 H      0.348844    1.862753   19.727435    ( 0.0000,  0.0000,  0.0000)
  49 H      7.602428    2.629857   18.602835    ( 0.0000,  0.0000,  0.0000)
  50 H      6.137163    2.341928   20.104959    ( 0.0000,  0.0000,  0.0000)
  51 H      3.095640    4.548131   19.678092    ( 0.0000,  0.0000,  0.0000)
  52 H      4.259572    4.511554   18.583432    ( 0.0000,  0.0000,  0.0000)
  53 H      0.895074    4.037277   19.665777    ( 0.0000,  0.0000,  0.0000)
  54 H      1.525753    4.934498   18.528104    ( 0.0000,  0.0000,  0.0000)
  55 H      4.709139    1.427831   20.043323    ( 0.0000,  0.0000,  0.0000)
  56 H      4.656333    3.178869   20.036334    ( 0.0000,  0.0000,  0.0000)
  57 H      0.429771    6.204662   19.669022    ( 0.0000,  0.0000,  0.0000)
  58 H      7.598186    6.515683   18.588458    ( 0.0000,  0.0000,  0.0000)
  59 H      6.732173    6.658560   19.999700    ( 0.0000,  0.0000,  0.0000)
  60 H      3.053957    9.032261   19.669683    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203913    8.892673   18.581486    ( 0.0000,  0.0000,  0.0000)
  62 H      0.789785    8.487904   19.703502    ( 0.0000,  0.0000,  0.0000)
  63 H      1.356074    9.387921   18.549830    ( 0.0000,  0.0000,  0.0000)
  64 H      4.865562    5.941560   20.287178    ( 0.0000,  0.0000,  0.0000)
  65 H      4.856558    7.527627   20.268679    ( 0.0000,  0.0000,  0.0000)
  66 O      7.685655    2.519254   19.606156    ( 0.0000,  0.0000,  0.0000)
  67 O      4.113570    4.447346   19.583650    ( 0.0000,  0.0000,  0.0000)
  68 O      1.336997    0.421251   19.560755    ( 0.0000,  0.0000,  0.0000)
  69 O      5.151499    2.302866   20.426198    ( 0.0000,  0.0000,  0.0000)
  70 O      7.717748    6.600669   19.590952    ( 0.0000,  0.0000,  0.0000)
  71 O      4.066874    8.962359   19.581871    ( 0.0000,  0.0000,  0.0000)
  72 O      1.482283    4.866372   19.540681    ( 0.0000,  0.0000,  0.0000)
  73 O      5.369042    6.739801   20.626169    ( 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     8.853910    1.481154   14.198122    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.146512    3.694846   14.188148    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.445724    1.480098   14.205230    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.722879    3.695087   14.183017    ( 0.0000,  0.0000,  0.0000)
  86 Cu    13.997274    4.441572   16.331297    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.695896    2.194411   16.328248    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.413542    4.444596   16.254114    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.137640    2.203820   16.296206    ( 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    11.437788    5.931548   14.192397    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.722910    8.149282   14.190355    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.003407    5.909193   14.210537    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.289555    8.152857   14.182638    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.290623    6.652329   16.278753    ( 0.0000,  0.0000,  0.0000)
 102 Cu    13.997603    8.848474   16.296763    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.712719    6.654105   16.310969    ( 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    14.005159    1.465004   14.186219    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.292349    3.699970   14.179993    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.877169    4.450599   16.289300    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.293502    2.196605   16.308235    ( 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     8.867530    5.926907   14.191613    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.150899    8.147207   14.179875    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.427422    8.880041   16.275176    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.144225    6.671516   16.303498    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.854279    8.883240   16.263478    ( 0.0000,  0.0000,  0.0000)
 122 H      8.173797    1.624305   19.697664    ( 0.0000,  0.0000,  0.0000)
 123 H     15.030695    2.731348   18.637830    ( 0.0000,  0.0000,  0.0000)
 124 H     13.612799    2.551949   20.216007    ( 0.0000,  0.0000,  0.0000)
 125 H      9.981589    4.675538   20.056711    ( 0.0000,  0.0000,  0.0000)
 126 H     11.543482    4.636822   18.561008    ( 0.0000,  0.0000,  0.0000)
 127 H      8.554567    3.817593   20.115007    ( 0.0000,  0.0000,  0.0000)
 128 H     12.309100    1.640082   20.108690    ( 0.0000,  0.0000,  0.0000)
 129 H     11.987569    3.720182   19.878351    ( 0.0000,  0.0000,  0.0000)
 130 H      8.425532    5.555475   20.020920    ( 0.0000,  0.0000,  0.0000)
 131 H     15.101888    7.051694   18.553332    ( 0.0000,  0.0000,  0.0000)
 132 H     13.822144    6.720558   20.089312    ( 0.0000,  0.0000,  0.0000)
 133 H     10.759456    8.915139   19.657408    ( 0.0000,  0.0000,  0.0000)
 134 H     11.922278    8.898515   18.580782    ( 0.0000,  0.0000,  0.0000)
 135 H      8.532672    8.206715   19.693825    ( 0.0000,  0.0000,  0.0000)
 136 H      9.054443    9.109100   18.524116    ( 0.0000,  0.0000,  0.0000)
 137 H     12.330446    5.809882   20.032046    ( 0.0000,  0.0000,  0.0000)
 138 H     12.361361    7.529101   20.107531    ( 0.0000,  0.0000,  0.0000)
 139 O     15.236729    2.718343   19.623438    ( 0.0000,  0.0000,  0.0000)
 140 O     11.537292    4.646459   19.570776    ( 0.0000,  0.0000,  0.0000)
 141 O      9.030518    0.168999   19.539736    ( 0.0000,  0.0000,  0.0000)
 142 O     12.630741    2.528751   20.443646    ( 0.0000,  0.0000,  0.0000)
 143 O     15.224264    7.003230   19.560435    ( 0.0000,  0.0000,  0.0000)
 144 O     11.772704    8.898155   19.581318    ( 0.0000,  0.0000,  0.0000)
 145 O      9.013081    4.683742   20.429106    ( 0.0000,  0.0000,  0.0000)
 146 O     12.833189    6.657445   20.447252    ( 0.0000,  0.0000,  0.0000)
 147 H      6.305574    2.929284   17.236549    ( 0.0000,  0.0000,  0.0000)
 148 H     14.004686    2.929552   17.215462    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421998    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    no     0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421998   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:50:14  +0.55   +inf  -642.795736    3             
iter:   2  23:51:04  -1.16  -1.12  -651.246411    39            
iter:   3  23:51:54  -1.21  -1.12  -609.254711    39            
iter:   4  23:52:44  -0.45  -1.19  -621.853815    35            
iter:   5  23:53:34  -2.04  -1.41  -587.241527    36            
iter:   6  23:54:24  -0.96  -1.54  -577.689233    37            
iter:   7  23:55:13  -1.92  -1.43  -590.917741    4             
iter:   8  23:56:03  -1.91  -1.40  -555.617177    37            
iter:   9  23:56:53  -2.43  -1.60  -551.842058    36            
iter:  10  23:57:43  -1.80  -1.68  -569.730860    31            
iter:  11  23:58:33  -1.24  -1.51  -545.881459    36            
iter:  12  23:59:23  -1.72  -1.95  -550.850524    36            
iter:  13  00:00:13  -1.56  -1.80  -553.116358    36            
iter:  14  00:01:02  -1.93  -1.73  -544.780506    36            
iter:  15  00:01:52  -2.91  -2.40  -544.770595    4             
iter:  16  00:02:42  -2.22  -2.35  -545.596866    3             
iter:  17  00:03:32  -3.18  -2.20  -544.633981    3             
iter:  18  00:04:22  -3.13  -2.54  -544.447381    3             
iter:  19  00:05:12  -3.39  -2.78  -544.533479    4             
iter:  20  00:06:02  -3.27  -2.67  -544.411504    3             
iter:  21  00:06:51  -5.10  -2.99  -544.391308    3             
iter:  22  00:07:41  -4.64  -3.22  -544.389278    3             
iter:  23  00:08:31  -5.13  -3.36  -544.389425    3             
iter:  24  00:09:21  -4.66  -3.31  -544.388923    2             
iter:  25  00:10:11  -5.65  -3.44  -544.386963    3             
iter:  26  00:11:01  -4.64  -3.57  -544.390219    3             
iter:  27  00:11:51  -5.22  -3.58  -544.386579    3             
iter:  28  00:12:41  -6.09  -3.97  -544.386340    2             
iter:  29  00:13:30  -5.92  -4.06  -544.386465    3             
iter:  30  00:14:20  -6.43  -3.94  -544.386005    2             
iter:  31  00:15:10  -6.91  -4.34  -544.385982    2             
iter:  32  00:16:00  -7.62  -4.53  -544.386007    2             

Converged after 32 iterations.

Dipole moment: (93.748372, -17.647125, 0.760577) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4355175.149569)

Kinetic:       -1223.784162
Potential:     +914.445240
External:        +0.000000
XC:            -256.383920
Entropy (-ST):   -1.013638
Local:          +21.843654
--------------------------
Free energy:   -544.892826
Extrapolated:  -544.386007

Dipole-layer corrected work functions: 4.806164, 3.803895 eV

Fermi level: -1.68703

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   592     -1.80562    0.38301
  0   593     -1.75974    0.33709
  0   594     -1.67256    0.23195
  0   595     -1.65052    0.20486

  1   592     -1.81559    0.39170
  1   593     -1.80857    0.38563
  1   594     -1.76658    0.34450
  1   595     -1.63757    0.18941


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

Initializing position-dependent things.

Timing:                              incl.     excl.
-----------------------------------------------------------
Hamiltonian:                         3.572     0.017   0.0% |
 Atomic:                             0.203     0.002   0.0% |
  XC Correction:                     0.201     0.201   0.0% |
 Calculate atomic Hamiltonians:      2.624     2.624   0.2% |
 Communicate:                        0.070     0.070   0.0% |
 Initialize Hamiltonian:             0.002     0.002   0.0% |
 Poisson:                            0.202     0.202   0.0% |
 XC 3D grid:                         0.454     0.454   0.0% |
LCAO initialization:                88.814     0.111   0.0% |
 LCAO eigensolver:                   8.009     0.004   0.0% |
  Calculate projections:             0.000     0.000   0.0% |
  DenseAtomicCorrection:             0.000     0.000   0.0% |
  Distribute overlap matrix:         6.425     6.425   0.4% |
  Orbital Layouts:                   0.989     0.989   0.1% |
  Potential matrix:                  0.546     0.546   0.0% |
  Sum over cells:                    0.044     0.044   0.0% |
 LCAO to grid:                      77.797    77.797   4.6% |-|
 Set positions (LCAO WFS):           2.898     2.468   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:                            0.176     0.176   0.0% |
  mktci:                             0.247     0.247   0.0% |
PWDescriptor:                        0.134     0.134   0.0% |
Redistribute:                        0.001     0.001   0.0% |
SCF-cycle:                        1593.314    21.999   1.3% ||
 Davidson:                        1327.503   402.372  23.6% |--------|
  Apply H:                          89.255    86.515   5.1% |-|
   HMM T:                            2.741     2.741   0.2% |
  Subspace diag:                   187.585     0.005   0.0% |
   calc_h_matrix:                  116.915    29.988   1.8% ||
    Apply H:                        86.928    84.184   4.9% |-|
     HMM T:                          2.743     2.743   0.2% |
   diagonalize:                     11.887    11.887   0.7% |
   rotate_psi:                      58.778    58.778   3.5% ||
  calc. matrices:                  402.867   227.492  13.4% |----|
   Apply H:                        175.375   169.889  10.0% |---|
    HMM T:                           5.486     5.486   0.3% |
  diagonalize:                     127.936   127.936   7.5% |--|
  rotate_psi:                      117.488   117.488   6.9% |--|
 Density:                          131.094     0.001   0.0% |
  Atomic density matrices:           0.671     0.671   0.0% |
  Mix:                              81.788    81.788   4.8% |-|
  Multipole moments:                 0.058     0.058   0.0% |
  Pseudo density:                   48.576    48.575   2.9% ||
   Symmetrize density:               0.001     0.001   0.0% |
 Hamiltonian:                      108.112     0.556   0.0% |
  Atomic:                            6.290     0.048   0.0% |
   XC Correction:                    6.242     6.242   0.4% |
  Calculate atomic Hamiltonians:    80.094    80.094   4.7% |-|
  Communicate:                       3.865     3.865   0.2% |
  Poisson:                           3.767     3.767   0.2% |
  XC 3D grid:                       13.541    13.541   0.8% |
 Orthonormalize:                     4.606     0.001   0.0% |
  calc_s_matrix:                     0.482     0.482   0.0% |
  inverse-cholesky:                  0.182     0.182   0.0% |
  projections:                       3.014     3.014   0.2% |
  rotate_psi_s:                      0.928     0.928   0.1% |
Set symmetry:                        0.001     0.001   0.0% |
Other:                              15.592    15.592   0.9% |
-----------------------------------------------------------
Total:                                      1701.429 100.0%

Date: Tue Sep 14 00:16:09 2021
