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

User:   hhkri@x187.nifl.fysik.dtu.dk
Date:   Sat Aug 28 16:19:31 2021
Arch:   x86_64
Pid:    11063
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:  24

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: -2177581.329703

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): 62299, 62416
  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: 36*42*240 grid
  Fine grid: 72*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 72*84*480 grid
  Using the PBE Exchange-Correlation functional
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 233.59 MiB
  Calculator: 815.21 MiB
    Density: 66.42 MiB
      Arrays: 23.99 MiB
      Localized functions: 33.20 MiB
      Mixer: 9.23 MiB
    Hamiltonian: 16.59 MiB
      Arrays: 15.69 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.90 MiB
    Wavefunctions: 732.20 MiB
      Arrays psit_nG: 343.81 MiB
      Eigensolver: 368.47 MiB
      Projections: 1.94 MiB
      Projectors: 3.65 MiB
      PW-descriptor: 14.32 MiB

Total number of cores used: 24
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 3

Number of atoms: 74
Number of atomic orbitals: 482
Number of bands in calculation: 361
Bands to converge: occupied states only
Number of valence electrons: 594

... initialized

Initializing position-dependent things.

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

      .------------------.  
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 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  H        H |  
 |   H|       HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    H        H    |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | 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     1.155641    1.468985   14.198198    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446067    3.683113   14.187614    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738809    1.466703   14.200223    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023971    3.683249   14.203229    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305253    4.397524   16.340581    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018302    2.183426   16.329802    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728961    4.415736   16.278632    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450320    2.182463   16.298212    ( 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     3.734554    5.918522   14.195489    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020554    8.137083   14.197218    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301816    5.901284   14.206302    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583287    8.143955   14.187932    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589062    6.638630   16.282214    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298345    8.853056   16.311998    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020446    6.633921   16.313564    ( 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     6.304172    1.459182   14.202664    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584895    3.686334   14.188071    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163542    4.413212   16.272055    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.575619    2.198601   16.342597    ( 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     1.163100    5.914034   14.188599    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447515    8.138092   14.185317    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727803    8.861732   16.280920    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443428    6.636667   16.302453    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158128    8.862194   16.269281    ( 0.0000,  0.0000,  0.0000)
  48 H      0.343617    1.778290   19.519511    ( 0.0000,  0.0000,  0.0000)
  49 H      7.289749    2.629650   17.967526    ( 0.0000,  0.0000,  0.0000)
  50 H      6.572288    2.461296   19.878609    ( 0.0000,  0.0000,  0.0000)
  51 H      3.036383    4.568940   19.661127    ( 0.0000,  0.0000,  0.0000)
  52 H      4.201171    4.429864   18.586771    ( 0.0000,  0.0000,  0.0000)
  53 H      0.765753    4.012580   19.605962    ( 0.0000,  0.0000,  0.0000)
  54 H      1.407023    4.943337   18.518896    ( 0.0000,  0.0000,  0.0000)
  55 H      4.829376    1.485050   20.283233    ( 0.0000,  0.0000,  0.0000)
  56 H      4.741434    3.067700   20.315837    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356348    6.188246   19.670141    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354293    7.079912   18.560219    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096538    6.817529   20.099990    ( 0.0000,  0.0000,  0.0000)
  60 H      3.040921    9.018322   19.669982    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200316    8.955613   18.579272    ( 0.0000,  0.0000,  0.0000)
  62 H      0.795274    8.474921   19.699600    ( 0.0000,  0.0000,  0.0000)
  63 H      1.399260    9.309966   18.517720    ( 0.0000,  0.0000,  0.0000)
  64 H      4.666545    5.879395   20.060537    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595056    7.604502   20.069998    ( 0.0000,  0.0000,  0.0000)
  66 O      7.498516    2.617435   19.368758    ( 0.0000,  0.0000,  0.0000)
  67 O      4.048719    4.500968   19.583935    ( 0.0000,  0.0000,  0.0000)
  68 O      1.349469    0.400435   19.531674    ( 0.0000,  0.0000,  0.0000)
  69 O      5.303287    2.296668   20.633907    ( 0.0000,  0.0000,  0.0000)
  70 O      7.483414    7.026392   19.566555    ( 0.0000,  0.0000,  0.0000)
  71 O      4.051302    8.916214   19.580120    ( 0.0000,  0.0000,  0.0000)
  72 O      1.336007    4.852977   19.527513    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097894    6.751078   20.448818    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     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:   7.710999   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  16:20:59  +0.57   +inf  -318.541145    3             
iter:   2  16:21:34  -1.18  -1.12  -323.118154    38            
iter:   3  16:22:09  -1.26  -1.11  -300.644597    38            
iter:   4  16:22:44  -0.52  -1.20  -308.412639    32            
iter:   5  16:23:19  -2.31  -1.41  -293.986303    35            
iter:   6  16:23:54  -1.64  -1.51  -276.033070    36            
iter:   7  16:24:29  -1.68  -1.72  -278.501529    4             
iter:   8  16:25:04  -2.50  -1.55  -275.650160    4             
iter:   9  16:25:39  -3.45  -1.62  -274.620627    4             
iter:  10  16:26:14  -2.80  -1.64  -275.839246    3             
iter:  11  16:26:49  -1.44  -1.64  -275.004401    36            
iter:  12  16:27:23  -1.81  -1.74  -272.775278    34            
iter:  13  16:27:58  -2.05  -1.79  -269.828893    34            
iter:  14  16:28:33  -2.46  -2.15  -270.739019    33            
iter:  15  16:29:08  -2.31  -2.01  -269.785784    32            
iter:  16  16:29:43  -3.10  -2.41  -269.666873    4             
iter:  17  16:30:18  -3.34  -2.52  -269.594214    4             
iter:  18  16:30:53  -4.21  -2.61  -269.567639    3             
iter:  19  16:31:28  -4.03  -2.71  -269.553991    3             
iter:  20  16:32:03  -3.94  -2.81  -269.560778    4             
iter:  21  16:32:38  -3.81  -2.94  -269.544667    3             
iter:  22  16:33:13  -4.51  -3.07  -269.542199    3             
iter:  23  16:33:48  -5.37  -3.27  -269.540360    3             
iter:  24  16:34:23  -4.87  -3.43  -269.539095    3             
iter:  25  16:34:57  -5.38  -3.48  -269.538524    3             
iter:  26  16:35:32  -6.53  -3.57  -269.538338    3             
iter:  27  16:36:07  -5.34  -3.62  -269.538152    3             
iter:  28  16:36:42  -6.14  -4.04  -269.538061    2             
iter:  29  16:37:17  -6.18  -4.10  -269.537953    2             
iter:  30  16:37:52  -6.96  -4.26  -269.537939    2             
iter:  31  16:38:27  -7.51  -4.33  -269.537929    2             

Converged after 31 iterations.

Dipole moment: (46.356978, -6.698102, 0.350943) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -615.720936
Potential:     +460.811502
External:        +0.000000
XC:            -125.323194
Entropy (-ST):   -0.523065
Local:          +10.956232
--------------------------
Free energy:   -269.799462
Extrapolated:  -269.537929

Dipole-layer corrected work functions: 4.813351, 3.888423 eV

Fermi level: -1.74767

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.03099    0.23611
  0   296     -1.99387    0.23036
  0   297     -1.84190    0.17989
  0   298     -1.47610    0.01551

  1   295     -2.07452    0.24083
  1   296     -2.04647    0.23801
  1   297     -1.94489    0.21946
  1   298     -1.84399    0.18094


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

Initializing position-dependent things.

Timing:                              incl.     excl.
-----------------------------------------------------------
Hamiltonian:                         2.673     0.014   0.0% |
 Atomic:                             0.210     0.012   0.0% |
  XC Correction:                     0.198     0.198   0.0% |
 Calculate atomic Hamiltonians:      1.688     1.688   0.1% |
 Communicate:                        0.000     0.000   0.0% |
 Initialize Hamiltonian:             0.001     0.001   0.0% |
 Poisson:                            0.128     0.128   0.0% |
 XC 3D grid:                         0.632     0.632   0.1% |
LCAO initialization:                46.694     0.165   0.0% |
 LCAO eigensolver:                   7.105     0.001   0.0% |
  Calculate projections:             0.046     0.046   0.0% |
  DenseAtomicCorrection:             0.056     0.056   0.0% |
  Distribute overlap matrix:         0.004     0.004   0.0% |
  Orbital Layouts:                   0.193     0.193   0.0% |
  Potential matrix:                  6.788     6.788   0.6% |
  Sum over cells:                    0.017     0.017   0.0% |
 LCAO to grid:                      36.736    36.736   3.2% ||
 Set positions (LCAO WFS):           2.688     0.671   0.1% |
  Basic WFS set positions:           0.003     0.003   0.0% |
  Basis functions set positions:     0.001     0.001   0.0% |
  P tci:                             1.484     1.484   0.1% |
  ST tci:                            0.349     0.349   0.0% |
  mktci:                             0.179     0.179   0.0% |
PWDescriptor:                        0.079     0.079   0.0% |
Redistribute:                        0.008     0.008   0.0% |
SCF-cycle:                        1079.609     0.069   0.0% |
 Davidson:                         903.327   270.628  23.7% |--------|
  Apply H:                          74.035    72.319   6.3% |--|
   HMM T:                            1.716     1.716   0.2% |
  Subspace diag:                   143.775     0.007   0.0% |
   calc_h_matrix:                   97.098    22.667   2.0% ||
    Apply H:                        74.431    72.716   6.4% |--|
     HMM T:                          1.716     1.716   0.2% |
   diagonalize:                      1.728     1.728   0.2% |
   rotate_psi:                      44.942    44.942   3.9% |-|
  calc. matrices:                  301.217   154.776  13.6% |----|
   Apply H:                        146.442   143.063  12.5% |----|
    HMM T:                           3.379     3.379   0.3% |
  diagonalize:                      23.898    23.898   2.1% ||
  rotate_psi:                       89.773    89.773   7.9% |--|
 Density:                           93.149     0.001   0.0% |
  Atomic density matrices:           0.407     0.407   0.0% |
  Mix:                              53.091    53.091   4.7% |-|
  Multipole moments:                 0.041     0.041   0.0% |
  Pseudo density:                   39.609    39.608   3.5% ||
   Symmetrize density:               0.001     0.001   0.0% |
 Hamiltonian:                       79.826     0.333   0.0% |
  Atomic:                            6.768     0.808   0.1% |
   XC Correction:                    5.959     5.959   0.5% |
  Calculate atomic Hamiltonians:    51.285    51.285   4.5% |-|
  Communicate:                       0.005     0.005   0.0% |
  Poisson:                           2.116     2.116   0.2% |
  XC 3D grid:                       19.320    19.320   1.7% ||
 Orthonormalize:                     3.237     0.000   0.0% |
  calc_s_matrix:                     0.386     0.386   0.0% |
  inverse-cholesky:                  0.022     0.022   0.0% |
  projections:                       2.080     2.080   0.2% |
  rotate_psi_s:                      0.750     0.750   0.1% |
Set symmetry:                        0.001     0.001   0.0% |
Other:                              12.245    12.245   1.1% |
-----------------------------------------------------------
Total:                                      1141.310 100.0%

Date: Sat Aug 28 16:38:33 2021
