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

User:   hhkri@c006.nifl.fysik.dtu.dk
Date:   Thu Jun 23 19:26:02 2022
Arch:   x86_64
Pid:    145947
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: 379.45 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     1.152015    1.465180   14.203011    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445163    3.680703   14.186393    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737496    1.464547   14.191867    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025406    3.682589   14.200272    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.316969    4.377829   16.354361    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014063    2.174704   16.307569    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731875    4.409254   16.267150    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449409    2.177021   16.286345    ( 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     3.733338    5.913375   14.189453    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017359    8.133212   14.189872    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299401    5.894904   14.201835    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583049    8.138666   14.175116    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586954    6.634999   16.251243    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300721    8.852109   16.283709    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021138    6.622680   16.294159    ( 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     6.307094    1.460324   14.198357    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589566    3.688384   14.192719    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168641    4.407718   16.278354    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580013    2.203894   16.337120    ( 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     1.162102    5.908295   14.189925    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445169    8.135768   14.183915    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728258    8.856650   16.266034    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445940    6.632682   16.288995    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155975    8.863862   16.274868    ( 0.0000,  0.0000,  0.0000)
  48 H      0.173655    2.165374   19.507335    ( 0.0000,  0.0000,  0.0000)
  49 H      7.288981    3.014933   17.937886    ( 0.0000,  0.0000,  0.0000)
  50 H      6.567987    2.758056   19.854684    ( 0.0000,  0.0000,  0.0000)
  51 H      3.056378    4.805784   19.715568    ( 0.0000,  0.0000,  0.0000)
  52 H      4.191296    4.676512   18.626871    ( 0.0000,  0.0000,  0.0000)
  53 H      0.682414    4.372693   19.610814    ( 0.0000,  0.0000,  0.0000)
  54 H      1.396330    5.257165   18.542188    ( 0.0000,  0.0000,  0.0000)
  55 H      4.904373    1.699151   20.269783    ( 0.0000,  0.0000,  0.0000)
  56 H      4.774396    3.285766   20.328163    ( 0.0000,  0.0000,  0.0000)
  57 H      0.362113    6.579598   19.684696    ( 0.0000,  0.0000,  0.0000)
  58 H      7.476814    7.236344   18.587953    ( 0.0000,  0.0000,  0.0000)
  59 H      6.764811    7.149273   20.025781    ( 0.0000,  0.0000,  0.0000)
  60 H      3.068263    9.339271   19.707263    ( 0.0000,  0.0000,  0.0000)
  61 H      4.193717    9.142518   18.620996    ( 0.0000,  0.0000,  0.0000)
  62 H      0.782846    8.895252   19.688789    ( 0.0000,  0.0000,  0.0000)
  63 H      1.392912    9.769374   18.542975    ( 0.0000,  0.0000,  0.0000)
  64 H      4.893145    6.150045   20.292979    ( 0.0000,  0.0000,  0.0000)
  65 H      4.795144    7.731363   20.321108    ( 0.0000,  0.0000,  0.0000)
  66 O      7.501702    2.956713   19.320405    ( 0.0000,  0.0000,  0.0000)
  67 O      4.050998    4.689303   19.616927    ( 0.0000,  0.0000,  0.0000)
  68 O      1.305934    0.845305   19.546661    ( 0.0000,  0.0000,  0.0000)
  69 O      5.370287    2.523366   20.613548    ( 0.0000,  0.0000,  0.0000)
  70 O      7.698576    7.273834   19.561356    ( 0.0000,  0.0000,  0.0000)
  71 O      4.055025    9.165326   19.610815    ( 0.0000,  0.0000,  0.0000)
  72 O      1.297358    5.174450   19.542168    ( 0.0000,  0.0000,  0.0000)
  73 O      5.356196    6.965805   20.645592    ( 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     8.866882    1.469059   14.189497    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.159417    3.685264   14.194390    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.454807    1.464381   14.193444    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.742394    3.680622   14.201787    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.032558    4.374721   16.372817    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.731879    2.171796   16.319030    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.453685    4.409506   16.268105    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.167920    2.174206   16.277086    ( 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    11.452889    5.912537   14.190335    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.735797    8.132921   14.192382    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.017737    5.893319   14.209404    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.296668    8.137064   14.189332    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.303178    6.632502   16.282661    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.013637    8.848228   16.300947    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.739796    6.621784   16.300587    ( 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    14.020551    1.456585   14.202474    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.298253    3.682687   14.192742    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.876947    4.403354   16.299176    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.286283    2.203141   16.359891    ( 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     8.878415    5.906224   14.193474    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.166349    8.135981   14.176173    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.446760    8.856835   16.272616    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.166973    6.636016   16.276997    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.869364    8.858883   16.232916    ( 0.0000,  0.0000,  0.0000)
 122 H      8.049889    2.102994   19.421303    ( 0.0000,  0.0000,  0.0000)
 123 H     14.840636    2.992223   17.943248    ( 0.0000,  0.0000,  0.0000)
 124 H     14.087491    2.870102   19.865347    ( 0.0000,  0.0000,  0.0000)
 125 H     10.690335    5.138866   19.667566    ( 0.0000,  0.0000,  0.0000)
 126 H     11.935312    5.193379   18.604721    ( 0.0000,  0.0000,  0.0000)
 127 H      8.649707    4.294843   19.664238    ( 0.0000,  0.0000,  0.0000)
 128 H     12.357208    1.988770   20.269686    ( 0.0000,  0.0000,  0.0000)
 129 H     12.345083    3.593972   20.291221    ( 0.0000,  0.0000,  0.0000)
 130 H      8.672807    5.903734   19.747480    ( 0.0000,  0.0000,  0.0000)
 131 H     15.040979    7.446307   18.583890    ( 0.0000,  0.0000,  0.0000)
 132 H     13.783579    7.238552   20.257500    ( 0.0000,  0.0000,  0.0000)
 133 H     10.717456    9.405791   19.620913    ( 0.0000,  0.0000,  0.0000)
 134 H     11.948872    9.367113   18.618523    ( 0.0000,  0.0000,  0.0000)
 135 H      8.507602    8.727027   19.585641    ( 0.0000,  0.0000,  0.0000)
 136 H      9.090173    9.579313   18.384311    ( 0.0000,  0.0000,  0.0000)
 137 H     12.324991    6.304667   20.160884    ( 0.0000,  0.0000,  0.0000)
 138 H     12.343625    8.033612   20.255949    ( 0.0000,  0.0000,  0.0000)
 139 O     15.023944    2.991203   19.331195    ( 0.0000,  0.0000,  0.0000)
 140 O     11.759623    5.178180   19.592052    ( 0.0000,  0.0000,  0.0000)
 141 O      9.046131    0.676892   19.391913    ( 0.0000,  0.0000,  0.0000)
 142 O     12.855677    2.792127   20.614856    ( 0.0000,  0.0000,  0.0000)
 143 O     15.211458    7.422198   19.577309    ( 0.0000,  0.0000,  0.0000)
 144 O     11.741287    9.367542   19.601569    ( 0.0000,  0.0000,  0.0000)
 145 O      9.251762    5.077197   19.823155    ( 0.0000,  0.0000,  0.0000)
 146 O     12.814168    7.183971   20.629348    ( 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  19:30:44  +0.55   +inf  -634.800946    3             
iter:   2  19:32:18  -1.17  -1.12  -643.354388    38            
iter:   3  19:33:53  -1.18  -1.12  -603.500510    37            
iter:   4  19:35:28  -0.45  -1.19  -634.766691    38            
iter:   5  19:37:03  -2.50  -1.34  -603.310372    5             
iter:   6  19:38:38  -1.57  -1.43  -563.530644    37            
iter:   7  19:40:12  -1.45  -1.60  -551.587437    38            
iter:   8  19:41:47  -2.85  -1.57  -549.464780    4             
iter:   9  19:43:22  -3.02  -1.59  -545.707220    35            
iter:  10  19:44:57  -2.82  -1.64  -543.602216    35            
iter:  11  19:46:32  -1.62  -1.70  -572.799126    36            
iter:  12  19:48:06  -2.21  -1.45  -548.156047    35            
iter:  13  19:49:41  -2.02  -1.63  -543.727176    36            
iter:  14  19:51:16  -2.12  -1.66  -538.353354    33            
iter:  15  19:52:51  -2.27  -1.88  -538.549943    34            
iter:  16  19:54:25  -2.05  -1.99  -538.501710    36            
iter:  17  19:56:00  -2.87  -2.09  -536.957534    4             
iter:  18  19:57:35  -2.62  -2.35  -537.397639    36            
iter:  19  19:59:10  -2.47  -2.15  -536.537291    3             
iter:  20  20:00:44  -3.26  -2.53  -536.190717    3             
iter:  21  20:02:19  -3.27  -2.62  -536.112679    3             
iter:  22  20:03:54  -3.86  -2.81  -536.047717    3             
iter:  23  20:05:29  -4.15  -2.98  -536.050763    3             
iter:  24  20:07:04  -4.49  -2.92  -536.023818    3             
iter:  25  20:08:39  -4.42  -3.17  -536.022282    3             
iter:  26  20:10:13  -4.93  -3.37  -536.017928    3             
iter:  27  20:11:48  -6.08  -3.50  -536.017349    2             
iter:  28  20:13:23  -5.33  -3.55  -536.017334    2             
iter:  29  20:14:58  -5.67  -3.72  -536.017107    3             
iter:  30  20:16:32  -5.64  -3.82  -536.016841    3             
iter:  31  20:18:07  -5.94  -3.98  -536.016656    2             
iter:  32  20:19:42  -6.74  -4.21  -536.016587    2             
iter:  33  20:21:17  -7.54  -4.42  -536.016566    2             

Converged after 33 iterations.

Dipole moment: (83.464583, -13.529045, 0.025509) |e|*Ang

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

Kinetic:       -1234.304373
Potential:     +925.722439
External:        +0.000000
XC:            -248.814889
Entropy (-ST):   -1.081539
Local:          +21.921026
--------------------------
Free energy:   -536.557335
Extrapolated:  -536.016566

Dipole-layer corrected work functions: 4.787936, 4.754321 eV

Fermi level: -2.28003

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -2.34871    0.16631
  0   592     -2.25001    0.10637
  0   593     -2.21862    0.08778
  0   594     -2.20774    0.08169

  1   591     -2.49981    0.22501
  1   592     -2.48917    0.22251
  1   593     -2.36501    0.17513
  1   594     -2.21923    0.08812


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

Initializing position-dependent things.

Timing:                              incl.     excl.
-----------------------------------------------------------
Hamiltonian:                         6.470     0.020   0.0% |
 Atomic:                             0.203     0.002   0.0% |
  XC Correction:                     0.201     0.201   0.0% |
 Calculate atomic Hamiltonians:      5.027     5.027   0.2% |
 Communicate:                        0.192     0.192   0.0% |
 Initialize Hamiltonian:             0.001     0.001   0.0% |
 Poisson:                            0.206     0.206   0.0% |
 XC 3D grid:                         0.820     0.820   0.0% |
LCAO initialization:               175.805     0.110   0.0% |
 LCAO eigensolver:                  15.287     0.004   0.0% |
  Calculate projections:             0.000     0.000   0.0% |
  DenseAtomicCorrection:             0.000     0.000   0.0% |
  Distribute overlap matrix:        13.000    13.000   0.4% |
  Orbital Layouts:                   1.062     1.062   0.0% |
  Potential matrix:                  1.149     1.149   0.0% |
  Sum over cells:                    0.071     0.071   0.0% |
 LCAO to grid:                     155.025   155.025   4.7% |-|
 Set positions (LCAO WFS):           5.384     4.793   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:                            0.341     0.341   0.0% |
  mktci:                             0.244     0.244   0.0% |
PWDescriptor:                        0.160     0.160   0.0% |
Redistribute:                        0.001     0.001   0.0% |
SCF-cycle:                        3120.040    18.340   0.6% |
 Davidson:                        2626.711   821.354  24.7% |---------|
  Apply H:                         182.057   176.831   5.3% |-|
   HMM T:                            5.225     5.225   0.2% |
  Subspace diag:                   388.399     0.006   0.0% |
   calc_h_matrix:                  243.231    65.653   2.0% ||
    Apply H:                       177.578   172.296   5.2% |-|
     HMM T:                          5.282     5.282   0.2% |
   diagonalize:                     15.752    15.752   0.5% |
   rotate_psi:                     129.411   129.411   3.9% |-|
  calc. matrices:                  834.372   482.653  14.5% |-----|
   Apply H:                        351.718   341.484  10.3% |---|
    HMM T:                          10.235    10.235   0.3% |
  diagonalize:                     140.494   140.494   4.2% |-|
  rotate_psi:                      260.035   260.035   7.8% |--|
 Density:                          263.194     0.001   0.0% |
  Atomic density matrices:           1.235     1.235   0.0% |
  Mix:                             163.904   163.904   4.9% |-|
  Multipole moments:                 0.114     0.114   0.0% |
  Pseudo density:                   97.940    97.938   2.9% ||
   Symmetrize density:               0.002     0.002   0.0% |
 Hamiltonian:                      202.603     0.639   0.0% |
  Atomic:                            6.584     0.069   0.0% |
   XC Correction:                    6.514     6.514   0.2% |
  Calculate atomic Hamiltonians:   161.105   161.105   4.8% |-|
  Communicate:                       5.222     5.222   0.2% |
  Poisson:                           3.972     3.972   0.1% |
  XC 3D grid:                       25.082    25.082   0.8% |
 Orthonormalize:                     9.191     0.000   0.0% |
  calc_s_matrix:                     0.979     0.979   0.0% |
  inverse-cholesky:                  0.307     0.307   0.0% |
  projections:                       5.913     5.913   0.2% |
  rotate_psi_s:                      1.992     1.992   0.1% |
Set symmetry:                        0.001     0.001   0.0% |
Other:                              28.604    28.604   0.9% |
-----------------------------------------------------------
Total:                                      3331.081 100.0%

Date: Thu Jun 23 20:21:33 2022
