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

User:   hhkri@c191.nifl.fysik.dtu.dk
Date:   Fri Sep 10 09:52:14 2021
Arch:   x86_64
Pid:    28602
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)

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: 376.59 MiB
  Calculator: 2900.65 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: 2850.85 MiB
      Arrays psit_nG: 1365.03 MiB
      Eigensolver: 1453.02 MiB
      Projections: 2.31 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: 147
Number of atomic orbitals: 963
Number of bands in calculation: 717
Bands to converge: occupied states only
Number of valence electrons: 1187

... initialized

Initializing position-dependent things.

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

      .-------------------------------------.  
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 |    | H        HO        H        O       |  
 |    |         H     H O          H   H  O |  
 |   H|O   H            H O  H            H |  
 |   H|       HO H      H       OHO H       |  
 | H  |H Cu  HHCu    OH     Cu  H Cu    OCu |  
 |   O|  H Ou    Cu  H CO   H Ou    Cu  H Cu|  
 |   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     1.162736    1.469672   14.188056    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445358    3.692040   14.188406    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.732110    1.473545   14.195658    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017661    3.693661   14.195830    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.295297    4.423360   16.312345    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015229    2.202683   16.309874    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.724552    4.426511   16.281649    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.440272    2.196995   16.302194    ( 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     3.730559    5.924617   14.195768    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017936    8.145467   14.196671    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296345    5.917750   14.193769    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583322    8.151602   14.184661    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.582875    6.654816   16.261961    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294834    8.878339   16.306397    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.011891    6.652730   16.308476    ( 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     6.299313    1.468110   14.194608    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585085    3.699762   14.193943    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156023    4.425366   16.277780    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586227    2.199923   16.279603    ( 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     1.161819    5.922899   14.188120    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444950    8.143966   14.189119    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724627    8.879643   16.279404    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439139    6.648924   16.305214    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154888    8.876478   16.280090    ( 0.0000,  0.0000,  0.0000)
  48 H      0.326505    1.778870   19.699724    ( 0.0000,  0.0000,  0.0000)
  49 H      7.420746    2.665805   18.547035    ( 0.0000,  0.0000,  0.0000)
  50 H      6.117510    2.373042   20.090636    ( 0.0000,  0.0000,  0.0000)
  51 H      3.056368    4.560790   19.677685    ( 0.0000,  0.0000,  0.0000)
  52 H      4.207059    4.496939   18.578535    ( 0.0000,  0.0000,  0.0000)
  53 H      0.791200    4.010023   19.676418    ( 0.0000,  0.0000,  0.0000)
  54 H      1.403580    4.900176   18.532875    ( 0.0000,  0.0000,  0.0000)
  55 H      4.695762    1.426373   20.054063    ( 0.0000,  0.0000,  0.0000)
  56 H      4.616678    3.153543   20.065317    ( 0.0000,  0.0000,  0.0000)
  57 H      0.365167    6.175397   19.663454    ( 0.0000,  0.0000,  0.0000)
  58 H      7.567543    6.909256   18.584117    ( 0.0000,  0.0000,  0.0000)
  59 H      6.800332    6.849748   20.003505    ( 0.0000,  0.0000,  0.0000)
  60 H      3.054115    9.024105   19.662148    ( 0.0000,  0.0000,  0.0000)
  61 H      4.213362    8.881048   18.584440    ( 0.0000,  0.0000,  0.0000)
  62 H      0.791364    8.470916   19.714844    ( 0.0000,  0.0000,  0.0000)
  63 H      1.356129    9.351097   18.545555    ( 0.0000,  0.0000,  0.0000)
  64 H      4.890434    5.936390   20.279777    ( 0.0000,  0.0000,  0.0000)
  65 H      4.822880    7.513701   20.294856    ( 0.0000,  0.0000,  0.0000)
  66 O      7.535407    2.589359   19.553279    ( 0.0000,  0.0000,  0.0000)
  67 O      4.063280    4.455955   19.579953    ( 0.0000,  0.0000,  0.0000)
  68 O      1.333730    0.403328   19.558934    ( 0.0000,  0.0000,  0.0000)
  69 O      5.127530    2.300050   20.442138    ( 0.0000,  0.0000,  0.0000)
  70 O      7.747727    6.931526   19.572257    ( 0.0000,  0.0000,  0.0000)
  71 O      4.064387    8.955396   19.580864    ( 0.0000,  0.0000,  0.0000)
  72 O      1.347530    4.854221   19.546144    ( 0.0000,  0.0000,  0.0000)
  73 O      5.359054    6.741469   20.641579    ( 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     8.875330    1.472464   14.185785    ( 0.0000,  0.0000,  0.0000)
  83 Cu    10.155860    3.693518   14.192290    ( 0.0000,  0.0000,  0.0000)
  84 Cu    11.444475    1.472963   14.197002    ( 0.0000,  0.0000,  0.0000)
  85 Cu    12.732810    3.690927   14.194149    ( 0.0000,  0.0000,  0.0000)
  86 Cu    14.010917    4.421775   16.314078    ( 0.0000,  0.0000,  0.0000)
  87 Cu    12.727933    2.201235   16.314877    ( 0.0000,  0.0000,  0.0000)
  88 Cu    11.443202    4.427589   16.268034    ( 0.0000,  0.0000,  0.0000)
  89 Cu    10.153354    2.198621   16.303574    ( 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    11.446557    5.926106   14.193821    ( 0.0000,  0.0000,  0.0000)
  98 Cu    12.730550    8.145681   14.199302    ( 0.0000,  0.0000,  0.0000)
  99 Cu    14.010354    5.917418   14.198701    ( 0.0000,  0.0000,  0.0000)
 100 Cu    15.293137    8.148236   14.190640    ( 0.0000,  0.0000,  0.0000)
 101 Cu    15.296906    6.651248   16.287096    ( 0.0000,  0.0000,  0.0000)
 102 Cu    14.008804    8.873546   16.322494    ( 0.0000,  0.0000,  0.0000)
 103 Cu    12.728161    6.654005   16.315981    ( 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    14.010301    1.464100   14.199951    ( 0.0000,  0.0000,  0.0000)
 109 Cu    15.294391    3.695689   14.190007    ( 0.0000,  0.0000,  0.0000)
 110 Cu     8.867116    4.426386   16.293866    ( 0.0000,  0.0000,  0.0000)
 111 Cu    15.297840    2.197531   16.283743    ( 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     8.876678    5.920754   14.190938    ( 0.0000,  0.0000,  0.0000)
 118 Cu    10.159523    8.146744   14.186055    ( 0.0000,  0.0000,  0.0000)
 119 Cu    11.439056    8.881284   16.286613    ( 0.0000,  0.0000,  0.0000)
 120 Cu    10.156260    6.655763   16.293070    ( 0.0000,  0.0000,  0.0000)
 121 Cu     8.867680    8.879860   16.269549    ( 0.0000,  0.0000,  0.0000)
 122 H      8.094292    1.734060   19.654009    ( 0.0000,  0.0000,  0.0000)
 123 H     15.040333    2.639557   18.577791    ( 0.0000,  0.0000,  0.0000)
 124 H     13.625983    2.506847   20.154862    ( 0.0000,  0.0000,  0.0000)
 125 H     10.359333    4.580487   19.757185    ( 0.0000,  0.0000,  0.0000)
 126 H     11.658485    4.436800   18.538442    ( 0.0000,  0.0000,  0.0000)
 127 H      8.606421    3.916558   19.840574    ( 0.0000,  0.0000,  0.0000)
 128 H     12.293289    1.593773   20.105513    ( 0.0000,  0.0000,  0.0000)
 129 H     12.055399    3.467318   19.955734    ( 0.0000,  0.0000,  0.0000)
 130 H      8.696103    5.561598   19.825466    ( 0.0000,  0.0000,  0.0000)
 131 H     15.067417    7.072203   18.554828    ( 0.0000,  0.0000,  0.0000)
 132 H     13.838921    6.732817   20.057495    ( 0.0000,  0.0000,  0.0000)
 133 H     10.750510    8.978740   19.660060    ( 0.0000,  0.0000,  0.0000)
 134 H     11.920966    8.903104   18.583891    ( 0.0000,  0.0000,  0.0000)
 135 H      8.542091    8.417133   19.672400    ( 0.0000,  0.0000,  0.0000)
 136 H      9.114408    9.342706   18.530372    ( 0.0000,  0.0000,  0.0000)
 137 H     12.359446    5.810965   20.033684    ( 0.0000,  0.0000,  0.0000)
 138 H     12.336030    7.510501   20.097132    ( 0.0000,  0.0000,  0.0000)
 139 O     15.185095    2.618425   19.578701    ( 0.0000,  0.0000,  0.0000)
 140 O     11.557984    4.467607   19.547521    ( 0.0000,  0.0000,  0.0000)
 141 O      9.074480    0.380915   19.542489    ( 0.0000,  0.0000,  0.0000)
 142 O     12.642548    2.485208   20.440217    ( 0.0000,  0.0000,  0.0000)
 143 O     15.184074    7.004187   19.564418    ( 0.0000,  0.0000,  0.0000)
 144 O     11.768196    8.905692   19.586423    ( 0.0000,  0.0000,  0.0000)
 145 O      9.203316    4.702315   20.071944    ( 0.0000,  0.0000,  0.0000)
 146 O     12.830932    6.647774   20.431615    ( 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  09:54:42  +0.55   +inf  -634.453106    3             
iter:   2  09:55:32  -1.15  -1.12  -644.621377    39            
iter:   3  09:56:23  -1.23  -1.11  -599.781362    39            
iter:   4  09:57:13  -0.48  -1.20  -612.487225    35            
iter:   5  09:58:04  -2.30  -1.42  -581.998535    30            
iter:   6  09:58:54  -1.29  -1.53  -549.362794    39            
iter:   7  09:59:45  -1.72  -1.59  -566.933492    4             
iter:   8  10:00:35  -2.06  -1.48  -546.130868    34            
iter:   9  10:01:26  -3.46  -1.65  -545.430238    3             
iter:  10  10:02:16  -1.51  -1.65  -569.657229    4             
iter:  11  10:03:07  -1.40  -1.52  -541.556491    36            
iter:  12  10:03:57  -1.54  -1.80  -539.747476    4             
iter:  13  10:04:48  -1.64  -1.91  -541.223006    36            
iter:  14  10:05:38  -2.32  -2.13  -539.153008    4             
iter:  15  10:06:29  -1.31  -2.02  -544.312638    36            
iter:  16  10:07:19  -1.47  -1.95  -538.071226    36            
iter:  17  10:08:10  -3.03  -2.50  -537.326561    3             
iter:  18  10:09:00  -2.81  -2.63  -537.566657    4             
iter:  19  10:09:51  -3.55  -2.52  -537.271241    4             
iter:  20  10:10:41  -3.42  -2.81  -537.216966    4             
iter:  21  10:11:32  -4.26  -2.98  -537.215234    3             
iter:  22  10:12:22  -4.69  -2.98  -537.198991    3             
iter:  23  10:13:13  -5.28  -3.10  -537.199227    3             
iter:  24  10:14:03  -5.16  -3.16  -537.198818    3             
iter:  25  10:14:54  -5.79  -3.28  -537.196606    3             
iter:  26  10:15:44  -5.05  -3.39  -537.194311    3             
iter:  27  10:16:35  -5.91  -3.50  -537.194105    3             
iter:  28  10:17:25  -6.03  -3.58  -537.194156    3             
iter:  29  10:18:16  -5.30  -3.60  -537.194658    3             
iter:  30  10:19:06  -5.38  -3.69  -537.194008    3             
iter:  31  10:19:57  -6.33  -3.71  -537.193405    3             
iter:  32  10:20:47  -6.63  -4.08  -537.193412    3             
iter:  33  10:21:38  -7.31  -4.40  -537.193461    2             
iter:  34  10:22:28  -7.23  -4.46  -537.193439    2             
iter:  35  10:23:19  -7.62  -4.64  -537.193418    2             

Converged after 35 iterations.

Dipole moment: (92.461262, -17.645090, 0.740102) |e|*Ang

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

Kinetic:       -1233.832045
Potential:     +924.802878
External:        +0.000000
XC:            -249.499773
Entropy (-ST):   -1.072275
Local:          +21.871660
--------------------------
Free energy:   -537.729556
Extrapolated:  -537.193418

Dipole-layer corrected work functions: 4.820130, 3.844843 eV

Fermi level: -1.72494

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   591     -1.81491    0.35545
  0   592     -1.79917    0.33875
  0   593     -1.70623    0.22668
  0   594     -1.68809    0.20444

  1   591     -1.86971    0.40482
  1   592     -1.80566    0.34576
  1   593     -1.78270    0.32026
  1   594     -1.77166    0.30735


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

Initializing position-dependent things.

Timing:                              incl.     excl.
-----------------------------------------------------------
Hamiltonian:                         3.650     0.016   0.0% |
 Atomic:                             0.203     0.001   0.0% |
  XC Correction:                     0.202     0.202   0.0% |
 Calculate atomic Hamiltonians:      2.537     2.537   0.1% |
 Communicate:                        0.246     0.246   0.0% |
 Initialize Hamiltonian:             0.001     0.001   0.0% |
 Poisson:                            0.202     0.202   0.0% |
 XC 3D grid:                         0.444     0.444   0.0% |
LCAO initialization:                88.821     0.110   0.0% |
 LCAO eigensolver:                   8.047     0.004   0.0% |
  Calculate projections:             0.000     0.000   0.0% |
  DenseAtomicCorrection:             0.000     0.000   0.0% |
  Distribute overlap matrix:         6.429     6.429   0.3% |
  Orbital Layouts:                   1.014     1.014   0.1% |
  Potential matrix:                  0.555     0.555   0.0% |
  Sum over cells:                    0.045     0.045   0.0% |
 LCAO to grid:                      77.870    77.870   4.2% |-|
 Set positions (LCAO WFS):           2.795     2.374   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:                            0.172     0.172   0.0% |
  mktci:                             0.243     0.243   0.0% |
PWDescriptor:                        0.145     0.145   0.0% |
Redistribute:                        0.001     0.001   0.0% |
SCF-cycle:                        1765.514    26.164   1.4% ||
 Davidson:                        1474.845   442.343  23.6% |--------|
  Apply H:                          99.049    96.025   5.1% |-|
   HMM T:                            3.025     3.025   0.2% |
  Subspace diag:                   209.835     0.006   0.0% |
   calc_h_matrix:                  128.994    33.556   1.8% ||
    Apply H:                        95.439    92.392   4.9% |-|
     HMM T:                          3.047     3.047   0.2% |
   diagonalize:                     13.020    13.020   0.7% |
   rotate_psi:                      67.815    67.815   3.6% ||
  calc. matrices:                  446.422   253.461  13.5% |----|
   Apply H:                        192.961   186.969  10.0% |---|
    HMM T:                           5.992     5.992   0.3% |
  diagonalize:                     140.190   140.190   7.5% |--|
  rotate_psi:                      137.005   137.005   7.3% |--|
 Density:                          143.000     0.001   0.0% |
  Atomic density matrices:           0.750     0.750   0.0% |
  Mix:                              88.874    88.874   4.7% |-|
  Multipole moments:                 0.061     0.061   0.0% |
  Pseudo density:                   53.314    53.312   2.8% ||
   Symmetrize density:               0.002     0.002   0.0% |
 Hamiltonian:                      116.866     0.609   0.0% |
  Atomic:                            6.910     0.049   0.0% |
   XC Correction:                    6.861     6.861   0.4% |
  Calculate atomic Hamiltonians:    86.250    86.250   4.6% |-|
  Communicate:                       4.182     4.182   0.2% |
  Poisson:                           4.163     4.163   0.2% |
  XC 3D grid:                       14.752    14.752   0.8% |
 Orthonormalize:                     4.639     0.001   0.0% |
  calc_s_matrix:                     0.497     0.497   0.0% |
  inverse-cholesky:                  0.179     0.179   0.0% |
  projections:                       2.987     2.987   0.2% |
  rotate_psi_s:                      0.974     0.974   0.1% |
Set symmetry:                        0.001     0.001   0.0% |
Other:                              15.386    15.386   0.8% |
-----------------------------------------------------------
Total:                                      1873.519 100.0%

Date: Fri Sep 10 10:23:27 2021
