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

User:   hhkri@c138.nifl.fysik.dtu.dk
Date:   Fri Sep 10 08:19:57 2021
Arch:   x86_64
Pid:    35435
Python: 3.6.6
gpaw:   /home/modules/software/GPAW/19.8.1-intel-2018b-ASE-3.18.0-Python-3.6.6/lib/python3.6/site-packages/gpaw
_gpaw:  /home/modules/software/GPAW/19.8.1-intel-2018b-ASE-3.18.0-Python-3.6.6/bin/
        gpaw-python
ase:    /home/modules/software/ASE/3.18.0-intel-2018b-Python-3.6.6/lib/python3.6/site-packages/ase (version 3.18.0)
numpy:  /home/modules/software/Python/3.6.6-intel-2018b/lib/python3.6/site-packages/numpy-1.15.0-py3.6-linux-x86_64.egg/numpy (version 1.15.0)
scipy:  /home/modules/software/Python/3.6.6-intel-2018b/lib/python3.6/site-packages/scipy-1.1.0-py3.6-linux-x86_64.egg/scipy (version 1.1.0)
libxc:  3.0.1
units:  Angstrom and eV
cores:  40

Input parameters:
  poissonsolver: {dipolelayer: xy}

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Cu-setup:
  name: Copper
  id: f1c4d45d90492f1bbfdcb091e8418fdf
  Z: 29
  valence: 11
  core: 18
  charge: 0.0
  file: /home/modules/software/GPAW-setups/0.9.20000/Cu.PBE.gz
  compensation charges: gauss, rc=0.33, lmax=2
  cutoffs: 2.06(filt), 2.43(core),
  valence states:
                energy  radius
    4s(1.00)    -4.609   1.164
    4p(0.00)    -0.698   1.164
    3d(10.00)    -5.039   1.058
    *s          22.603   1.164
    *p          26.513   1.164
    *d          22.172   1.058

  Using partial waves for Cu as LCAO basis

H-setup:
  name: Hydrogen
  id: d65de229564ff8ea4db303e23b6d1ecf
  Z: 1
  valence: 1
  core: 0
  charge: 0.0
  file: /home/modules/software/GPAW-setups/0.9.20000/H.PBE.gz
  compensation charges: gauss, rc=0.15, lmax=2
  cutoffs: 0.85(filt), 0.53(core),
  valence states:
                energy  radius
    1s(1.00)    -6.494   0.476
    *s          20.717   0.476
    *p           0.000   0.476

  Using partial waves for H as LCAO basis

O-setup:
  name: Oxygen
  id: 32ecd46bf208036f09c70b0ec9a88b78
  Z: 8
  valence: 6
  core: 2
  charge: 0.0
  file: /home/modules/software/GPAW-setups/0.9.20000/O.PBE.gz
  compensation charges: gauss, rc=0.21, lmax=2
  cutoffs: 1.17(filt), 0.83(core),
  valence states:
                energy  radius
    2s(2.00)   -23.961   0.688
    2p(4.00)    -9.029   0.598
    *s           3.251   0.688
    *p          18.182   0.598
    *d           0.000   0.619

  Using partial waves for O as LCAO basis

Reference energy: -4355150.169244

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

Convergence criteria:
  Maximum total energy change: 0.0005 eV / electron
  Maximum integral of absolute density change: 0.0001 electrons
  Maximum integral of absolute eigenstate change: 4e-08 eV^2
  Maximum number of iterations: 333

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 124649, 124794
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Eigensolver
   Davidson(niter=2, smin=None, normalize=True) 

Densities:
  Coarse grid: 72*42*240 grid
  Fine grid: 144*84*480 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 144*84*480 grid
  Using the PBE Exchange-Correlation functional
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 378.76 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

      .-------------------------------------.  
     /|                                     |  
    / |                                     |  
   /  |                                     |  
  /   |                                     |  
 *    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    | H        HO        H        HO H    |  
 |    H          H    H O          H       O|  
 |    |O   H  OHO      H  HO  H  HO       H |  
 |   H|H      H    H     H       H   H      |  
 | H  |  Cu   HCu    OH     Cu    Cu    Ou  |  
 |   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      |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    |                                     |  
 |    .-------------------------------------.  
 |   /                                     /   
 |  /                                     /    
 | /                                     /     
 |/                                     /      
 *-------------------------------------*       

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     1.152298    1.463450   14.203633    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446612    3.678630   14.186018    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739276    1.461915   14.190381    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027939    3.679939   14.201218    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322957    4.367125   16.366797    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.013628    2.168684   16.305509    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735019    4.404977   16.266242    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452682    2.172258   16.284024    ( 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     3.735087    5.910578   14.189280    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018146    8.130183   14.189137    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300966    5.890757   14.204456    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583771    8.135075   14.174251    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589060    6.630065   16.252834    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.302206    8.845842   16.281243    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023973    6.615731   16.293566    ( 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     6.308366    1.456864   14.197914    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590922    3.686118   14.192114    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171749    4.404318   16.278359    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582131    2.198935   16.334535    ( 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     1.163184    5.906247   14.189413    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446524    8.133393   14.182582    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729771    8.851256   16.264472    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447622    6.629102   16.287056    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157109    8.859137   16.273119    ( 0.0000,  0.0000,  0.0000)
  48 H      0.173495    2.181223   19.494777    ( 0.0000,  0.0000,  0.0000)
  49 H      7.281856    3.059564   17.883585    ( 0.0000,  0.0000,  0.0000)
  50 H      6.585476    2.772501   19.836522    ( 0.0000,  0.0000,  0.0000)
  51 H      3.053696    4.810811   19.714190    ( 0.0000,  0.0000,  0.0000)
  52 H      4.191494    4.676926   18.629510    ( 0.0000,  0.0000,  0.0000)
  53 H      0.678105    4.381987   19.605812    ( 0.0000,  0.0000,  0.0000)
  54 H      1.397563    5.270605   18.543097    ( 0.0000,  0.0000,  0.0000)
  55 H      4.900696    1.698407   20.276827    ( 0.0000,  0.0000,  0.0000)
  56 H      4.768640    3.281577   20.336331    ( 0.0000,  0.0000,  0.0000)
  57 H      0.361218    6.582751   19.684513    ( 0.0000,  0.0000,  0.0000)
  58 H      7.474528    7.250574   18.590403    ( 0.0000,  0.0000,  0.0000)
  59 H      6.763753    7.156985   20.027749    ( 0.0000,  0.0000,  0.0000)
  60 H      3.065833    9.337506   19.708233    ( 0.0000,  0.0000,  0.0000)
  61 H      4.192575    9.144440   18.621913    ( 0.0000,  0.0000,  0.0000)
  62 H      0.781819    8.900328   19.692410    ( 0.0000,  0.0000,  0.0000)
  63 H      1.391497    9.766707   18.541879    ( 0.0000,  0.0000,  0.0000)
  64 H      4.895905    6.147142   20.297852    ( 0.0000,  0.0000,  0.0000)
  65 H      4.793527    7.729454   20.323456    ( 0.0000,  0.0000,  0.0000)
  66 O      7.504274    2.970819   19.303533    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048150    4.691746   19.618230    ( 0.0000,  0.0000,  0.0000)
  68 O      1.306669    0.848093   19.545104    ( 0.0000,  0.0000,  0.0000)
  69 O      5.366217    2.521740   20.618854    ( 0.0000,  0.0000,  0.0000)
  70 O      7.697606    7.284749   19.563143    ( 0.0000,  0.0000,  0.0000)
  71 O      4.052603    9.160172   19.611394    ( 0.0000,  0.0000,  0.0000)
  72 O      1.295977    5.184656   19.542010    ( 0.0000,  0.0000,  0.0000)
  73 O      5.357173    6.965071   20.647023    ( 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     8.867610    1.466328   14.189792    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.160021    3.683218   14.195833    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.455940    1.462178   14.192451    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.743375    3.678265   14.203850    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.037617    4.365232   16.385725    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.731726    2.166369   16.318014    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.455497    4.404972   16.269756    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.171196    2.168997   16.275205    ( 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    11.453470    5.909355   14.190977    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.736234    8.129858   14.190570    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.018605    5.889314   14.211277    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.297502    8.134660   14.187481    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.304987    6.629405   16.282096    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.015160    8.842399   16.298330    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.742460    6.615141   16.300375    ( 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    14.020710    1.454092   14.202643    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.298680    3.681216   14.192145    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.879118    4.398216   16.303537    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.288457    2.199746   16.358377    ( 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     8.879263    5.903078   14.194865    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.167018    8.132665   14.174739    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.448168    8.850424   16.270326    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.168354    6.630700   16.277752    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.870797    8.852780   16.230838    ( 0.0000,  0.0000,  0.0000)
 122 H      8.047451    2.115716   19.400102    ( 0.0000,  0.0000,  0.0000)
 123 H     14.834506    3.033014   17.891917    ( 0.0000,  0.0000,  0.0000)
 124 H     14.105049    2.883848   19.854790    ( 0.0000,  0.0000,  0.0000)
 125 H     10.689979    5.147597   19.669155    ( 0.0000,  0.0000,  0.0000)
 126 H     11.940798    5.204077   18.609471    ( 0.0000,  0.0000,  0.0000)
 127 H      8.644632    4.295296   19.667515    ( 0.0000,  0.0000,  0.0000)
 128 H     12.354007    1.992048   20.273499    ( 0.0000,  0.0000,  0.0000)
 129 H     12.336964    3.594941   20.307132    ( 0.0000,  0.0000,  0.0000)
 130 H      8.668533    5.903807   19.748130    ( 0.0000,  0.0000,  0.0000)
 131 H     15.038133    7.450762   18.585302    ( 0.0000,  0.0000,  0.0000)
 132 H     13.784522    7.246006   20.262639    ( 0.0000,  0.0000,  0.0000)
 133 H     10.714777    9.410432   19.617949    ( 0.0000,  0.0000,  0.0000)
 134 H     11.945785    9.373181   18.614601    ( 0.0000,  0.0000,  0.0000)
 135 H      8.506751    8.734430   19.588277    ( 0.0000,  0.0000,  0.0000)
 136 H      9.090297    9.575447   18.381362    ( 0.0000,  0.0000,  0.0000)
 137 H     12.325567    6.308952   20.167716    ( 0.0000,  0.0000,  0.0000)
 138 H     12.343446    8.036482   20.259070    ( 0.0000,  0.0000,  0.0000)
 139 O     15.027582    3.006830   19.318674    ( 0.0000,  0.0000,  0.0000)
 140 O     11.758978    5.189876   19.595495    ( 0.0000,  0.0000,  0.0000)
 141 O      9.045704    0.682543   19.388272    ( 0.0000,  0.0000,  0.0000)
 142 O     12.851264    2.793462   20.622104    ( 0.0000,  0.0000,  0.0000)
 143 O     15.211040    7.425792   19.577744    ( 0.0000,  0.0000,  0.0000)
 144 O     11.738535    9.368322   19.597586    ( 0.0000,  0.0000,  0.0000)
 145 O      9.249242    5.078669   19.818947    ( 0.0000,  0.0000,  0.0000)
 146 O     12.815678    7.189830   20.634217    ( 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  08:24:38  +0.55   +inf  -635.001991    3             
iter:   2  08:26:11  -1.17  -1.12  -643.173293    36            
iter:   3  08:27:44  -1.17  -1.12  -604.820610    39            
iter:   4  08:29:17  -0.43  -1.18  -639.067986    38            
iter:   5  08:30:50  -2.48  -1.32  -605.002134    36            
iter:   6  08:32:23  -1.48  -1.42  -563.459887    36            
iter:   7  08:33:56  -1.57  -1.58  -549.717911    37            
iter:   8  08:35:29  -2.76  -1.59  -548.968741    3             
iter:   9  08:37:02  -3.60  -1.59  -547.599228    4             
iter:  10  08:38:36  -1.73  -1.61  -539.959465    35            
iter:  11  08:40:09  -1.46  -1.81  -544.312175    37            
iter:  12  08:41:42  -2.88  -1.80  -542.918641    4             
iter:  13  08:43:15  -2.22  -1.84  -538.511535    33            
iter:  14  08:44:48  -2.21  -2.18  -537.158007    35            
iter:  15  08:46:21  -2.64  -2.26  -536.730556    3             
iter:  16  08:47:54  -2.95  -2.37  -536.443614    3             
iter:  17  08:49:27  -2.90  -2.43  -536.382381    3             
iter:  18  08:51:00  -3.94  -2.61  -536.211692    3             
iter:  19  08:52:33  -3.25  -2.69  -536.051830    3             
iter:  20  08:54:06  -3.80  -2.75  -536.043762    3             
iter:  21  08:55:39  -4.26  -2.84  -536.014093    3             
iter:  22  08:57:12  -4.58  -3.03  -536.009154    2             
iter:  23  08:58:45  -4.10  -3.09  -536.007897    3             
iter:  24  09:00:18  -4.83  -3.21  -536.000880    3             
iter:  25  09:01:52  -4.84  -3.42  -536.000075    3             
iter:  26  09:03:25  -5.15  -3.41  -535.999197    2             
iter:  27  09:04:58  -5.31  -3.62  -535.998051    3             
iter:  28  09:06:31  -5.52  -3.66  -535.998549    3             
iter:  29  09:08:04  -5.72  -3.80  -535.997509    3             
iter:  30  09:09:37  -5.87  -3.93  -535.997299    2             
iter:  31  09:11:10  -6.45  -4.02  -535.997226    2             
iter:  32  09:12:43  -7.26  -4.26  -535.997205    2             
iter:  33  09:14:16  -7.17  -4.36  -535.997205    2             
iter:  34  09:15:49  -7.88  -4.51  -535.997190    2             

Converged after 34 iterations.

Dipole moment: (83.260073, -12.366961, -0.051538) |e|*Ang

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

Kinetic:       -1231.478127
Potential:     +923.411098
External:        +0.000000
XC:            -249.220761
Entropy (-ST):   -1.080837
Local:          +21.831018
--------------------------
Free energy:   -536.537609
Extrapolated:  -535.997190

Dipole-layer corrected work functions: 4.787045, 4.854960 eV

Fermi level: -2.34288

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.41634    0.16896
  0   592     -2.31166    0.10565
  0   593     -2.28115    0.08760
  0   594     -2.27039    0.08158

  1   591     -2.56104    0.22465
  1   592     -2.54853    0.22165
  1   593     -2.42746    0.17492
  1   594     -2.28311    0.08872


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

Initializing position-dependent things.

Timing:                              incl.     excl.
-----------------------------------------------------------
Hamiltonian:                         6.296     0.019   0.0% |
 Atomic:                             0.207     0.002   0.0% |
  XC Correction:                     0.205     0.205   0.0% |
 Calculate atomic Hamiltonians:      4.982     4.982   0.1% |
 Communicate:                        0.066     0.066   0.0% |
 Initialize Hamiltonian:             0.002     0.002   0.0% |
 Poisson:                            0.210     0.210   0.0% |
 XC 3D grid:                         0.810     0.810   0.0% |
LCAO initialization:               174.235     0.117   0.0% |
 LCAO eigensolver:                  15.140     0.005   0.0% |
  Calculate projections:             0.000     0.000   0.0% |
  DenseAtomicCorrection:             0.000     0.000   0.0% |
  Distribute overlap matrix:        12.893    12.893   0.4% |
  Orbital Layouts:                   1.033     1.033   0.0% |
  Potential matrix:                  1.142     1.142   0.0% |
  Sum over cells:                    0.067     0.067   0.0% |
 LCAO to grid:                     153.607   153.607   4.6% |-|
 Set positions (LCAO WFS):           5.370     4.803   0.1% |
  Basic WFS set positions:           0.005     0.005   0.0% |
  Basis functions set positions:     0.001     0.001   0.0% |
  P tci:                             0.001     0.001   0.0% |
  ST tci:                            0.335     0.335   0.0% |
  mktci:                             0.227     0.227   0.0% |
PWDescriptor:                        0.151     0.151   0.0% |
Redistribute:                        0.001     0.001   0.0% |
SCF-cycle:                        3159.198    36.595   1.1% |
 Davidson:                        2636.393   815.246  24.2% |---------|
  Apply H:                         183.768   178.552   5.3% |-|
   HMM T:                            5.216     5.216   0.2% |
  Subspace diag:                   393.273     0.006   0.0% |
   calc_h_matrix:                  249.131    65.815   2.0% ||
    Apply H:                       183.316   177.867   5.3% |-|
     HMM T:                          5.448     5.448   0.2% |
   diagonalize:                     15.107    15.107   0.4% |
   rotate_psi:                     129.030   129.030   3.8% |-|
  calc. matrices:                  839.836   480.647  14.3% |-----|
   Apply H:                        359.189   348.695  10.4% |---|
    HMM T:                          10.494    10.494   0.3% |
  diagonalize:                     145.913   145.913   4.3% |-|
  rotate_psi:                      258.356   258.356   7.7% |--|
 Density:                          271.793     0.001   0.0% |
  Atomic density matrices:           1.288     1.288   0.0% |
  Mix:                             170.093   170.093   5.1% |-|
  Multipole moments:                 0.117     0.117   0.0% |
  Pseudo density:                  100.294   100.292   3.0% ||
   Symmetrize density:               0.002     0.002   0.0% |
 Hamiltonian:                      205.640     0.643   0.0% |
  Atomic:                            6.852     0.109   0.0% |
   XC Correction:                    6.743     6.743   0.2% |
  Calculate atomic Hamiltonians:   164.338   164.338   4.9% |-|
  Communicate:                       3.367     3.367   0.1% |
  Poisson:                           4.229     4.229   0.1% |
  XC 3D grid:                       26.211    26.211   0.8% |
 Orthonormalize:                     8.778     0.001   0.0% |
  calc_s_matrix:                     0.985     0.985   0.0% |
  inverse-cholesky:                  0.296     0.296   0.0% |
  projections:                       5.600     5.600   0.2% |
  rotate_psi_s:                      1.895     1.895   0.1% |
Set symmetry:                        0.001     0.001   0.0% |
Other:                              28.094    28.094   0.8% |
-----------------------------------------------------------
Total:                                      3367.976 100.0%

Date: Fri Sep 10 09:16:05 2021
