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

User:   hhkri@x142.nifl.fysik.dtu.dk
Date:   Tue Jun 21 12:20:36 2022
Arch:   x86_64
Pid:    27875
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: -2177568.839541

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: 234.39 MiB
  Calculator: 813.18 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: 730.17 MiB
      Arrays psit_nG: 342.86 MiB
      Eigensolver: 367.41 MiB
      Projections: 1.93 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: 73
Number of atomic orbitals: 481
Number of bands in calculation: 360
Bands to converge: occupied states only
Number of valence electrons: 593

... initialized

Initializing position-dependent things.

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

      .------------------.  
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 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H HH      O   |  
 |H   |                  |  
 |    |    Cu    Cu H  Cu|  
 |    |      H           |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | 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     1.172696    1.505498   14.203457    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448012    3.721242   14.195932    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733141    1.501542   14.203252    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017574    3.720902   14.195449    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313272    4.483512   16.293880    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992736    2.284921   16.401329    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731088    4.473453   16.349480    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449935    2.259387   16.338228    ( 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     3.731180    5.932708   14.218170    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016908    8.176264   14.190449    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298527    5.945842   14.202686    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583295    8.177878   14.190664    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585681    6.714298   16.288387    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291086    8.945431   16.292635    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016884    6.715084   16.283242    ( 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     6.280511    1.507167   14.220281    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579492    3.719101   14.190014    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.144110    4.482674   16.262778    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587737    2.249490   16.280813    ( 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     1.161759    5.950085   14.189134    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444607    8.175776   14.184784    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726262    8.921913   16.270016    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438526    6.702173   16.280487    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159392    8.932481   16.274969    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302157    1.218438   20.079237    ( 0.0000,  0.0000,  0.0000)
  49 H      7.191739    2.093647   19.058218    ( 0.0000,  0.0000,  0.0000)
  50 H      5.888277    2.057983   20.857656    ( 0.0000,  0.0000,  0.0000)
  51 H      3.056852    4.091911   19.604986    ( 0.0000,  0.0000,  0.0000)
  52 H      4.106708    3.309582   17.514967    ( 0.0000,  0.0000,  0.0000)
  53 H      0.805663    3.532605   20.048850    ( 0.0000,  0.0000,  0.0000)
  54 H      1.021025    4.701414   19.032849    ( 0.0000,  0.0000,  0.0000)
  55 H      4.540294    1.238876   20.756314    ( 0.0000,  0.0000,  0.0000)
  56 H      4.364673    3.257318   19.998534    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438726    5.760860   20.819163    ( 0.0000,  0.0000,  0.0000)
  58 H      6.690339    6.449954   20.951766    ( 0.0000,  0.0000,  0.0000)
  59 H      2.818280    8.647216   20.068088    ( 0.0000,  0.0000,  0.0000)
  60 H      3.998171    8.732851   19.026967    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605132    7.793988   20.440955    ( 0.0000,  0.0000,  0.0000)
  62 H      0.964465    8.426679   19.003062    ( 0.0000,  0.0000,  0.0000)
  63 H      4.665698    5.479121   20.256516    ( 0.0000,  0.0000,  0.0000)
  64 H      4.536538    7.045812   20.542179    ( 0.0000,  0.0000,  0.0000)
  65 O      7.519310    2.110899   19.991558    ( 0.0000,  0.0000,  0.0000)
  66 O      4.033723    4.020167   19.380888    ( 0.0000,  0.0000,  0.0000)
  67 O      1.088706    8.626278   19.964337    ( 0.0000,  0.0000,  0.0000)
  68 O      4.910107    2.125802   21.037217    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.018468    6.615019   21.056060    ( 0.0000,  0.0000,  0.0000)
  70 O      3.832562    8.665764   19.998498    ( 0.0000,  0.0000,  0.0000)
  71 O      1.305687    4.409030   19.934498    ( 0.0000,  0.0000,  0.0000)
  72 O      5.022121    6.222581   20.826254    ( 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  12:22:02  +0.57   +inf  -317.181959    3             
iter:   2  12:22:36  -1.19  -1.12  -319.494898    38            
iter:   3  12:23:10  -1.02  -1.12  -311.916571    39            
iter:   4  12:23:45  -0.26  -1.14  -350.111892    37            
iter:   5  12:24:19  -1.93  -1.23  -303.056147    34            
iter:   6  12:24:53  -1.36  -1.45  -277.359311    35            
iter:   7  12:25:27  -1.81  -1.61  -270.861164    36            
iter:   8  12:26:02  -2.40  -1.66  -272.578333    30            
iter:   9  12:26:36  -1.78  -1.63  -270.682272    33            
iter:  10  12:27:10  -1.12  -1.67  -278.644595    36            
iter:  11  12:27:45  -1.72  -1.57  -274.395363    31            
iter:  12  12:28:19  -1.68  -1.78  -271.918042    3             
iter:  13  12:28:53  -1.64  -1.93  -270.785237    38            
iter:  14  12:29:28  -2.26  -1.88  -266.986988    4             
iter:  15  12:30:02  -3.39  -2.30  -266.875649    3             
iter:  16  12:30:36  -2.67  -2.35  -266.777096    35            
iter:  17  12:31:11  -2.86  -2.26  -266.654273    35            
iter:  18  12:31:45  -2.88  -2.28  -266.255805    30            
iter:  19  12:32:19  -3.88  -2.49  -266.188111    4             
iter:  20  12:32:54  -3.44  -2.65  -266.222938    4             
iter:  21  12:33:28  -3.50  -2.56  -266.188731    3             
iter:  22  12:34:02  -3.73  -2.73  -266.165227    3             
iter:  23  12:34:36  -4.22  -3.04  -266.174554    3             
iter:  24  12:35:11  -4.14  -2.98  -266.174937    3             
iter:  25  12:35:45  -4.62  -3.02  -266.174076    3             
iter:  26  12:36:20  -4.44  -2.98  -266.162473    3             
iter:  27  12:36:54  -4.73  -3.47  -266.163637    3             
iter:  28  12:37:28  -5.05  -3.37  -266.161240    3             
iter:  29  12:38:03  -5.97  -3.78  -266.161158    3             
iter:  30  12:38:37  -6.05  -3.85  -266.161033    3             
iter:  31  12:39:11  -6.78  -4.22  -266.161061    3             
iter:  32  12:39:45  -6.86  -4.20  -266.161037    2             
iter:  33  12:40:20  -6.57  -4.34  -266.161102    3             
iter:  34  12:40:54  -7.36  -4.32  -266.161084    2             
iter:  35  12:41:28  -7.46  -4.63  -266.161072    2             

Converged after 35 iterations.

Dipole moment: (35.465310, 24.430317, -0.748552) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -612.582519
Potential:     +459.385256
External:        +0.000000
XC:            -123.600915
Entropy (-ST):   -0.545372
Local:          +10.909792
--------------------------
Free energy:   -266.433758
Extrapolated:  -266.161072

Dipole-layer corrected work functions: 4.809147, 6.781991 eV

Fermi level: -3.54824

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.82686    0.23548
  0   295     -3.72447    0.21338
  0   296     -3.68106    0.19764
  0   297     -3.57306    0.14044

  1   294     -3.94133    0.24519
  1   295     -3.82283    0.23492
  1   296     -3.77926    0.22743
  1   297     -3.66605    0.19115


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

Initializing position-dependent things.

Timing:                              incl.     excl.
-----------------------------------------------------------
Hamiltonian:                         2.649     0.007   0.0% |
 Atomic:                             0.244     0.042   0.0% |
  XC Correction:                     0.202     0.202   0.0% |
 Calculate atomic Hamiltonians:      1.643     1.643   0.1% |
 Communicate:                        0.000     0.000   0.0% |
 Initialize Hamiltonian:             0.001     0.001   0.0% |
 Poisson:                            0.124     0.124   0.0% |
 XC 3D grid:                         0.629     0.629   0.0% |
LCAO initialization:                45.592     0.164   0.0% |
 LCAO eigensolver:                   6.972     0.001   0.0% |
  Calculate projections:             0.046     0.046   0.0% |
  DenseAtomicCorrection:             0.055     0.055   0.0% |
  Distribute overlap matrix:         0.004     0.004   0.0% |
  Orbital Layouts:                   0.185     0.185   0.0% |
  Potential matrix:                  6.662     6.662   0.5% |
  Sum over cells:                    0.019     0.019   0.0% |
 LCAO to grid:                      35.908    35.908   2.9% ||
 Set positions (LCAO WFS):           2.549     0.640   0.1% |
  Basic WFS set positions:           0.003     0.003   0.0% |
  Basis functions set positions:     0.000     0.000   0.0% |
  P tci:                             1.406     1.406   0.1% |
  ST tci:                            0.325     0.325   0.0% |
  mktci:                             0.175     0.175   0.0% |
PWDescriptor:                        0.078     0.078   0.0% |
Redistribute:                        0.008     0.008   0.0% |
SCF-cycle:                        1198.286     3.633   0.3% |
 Davidson:                        1000.789   305.393  24.3% |---------|
  Apply H:                          81.561    79.634   6.3% |--|
   HMM T:                            1.927     1.927   0.2% |
  Subspace diag:                   157.011     0.008   0.0% |
   calc_h_matrix:                  106.872    25.432   2.0% ||
    Apply H:                        81.440    79.543   6.3% |--|
     HMM T:                          1.898     1.898   0.2% |
   diagonalize:                      1.912     1.912   0.2% |
   rotate_psi:                      48.218    48.218   3.8% |-|
  calc. matrices:                  335.189   173.051  13.7% |----|
   Apply H:                        162.138   158.313  12.6% |----|
    HMM T:                           3.825     3.825   0.3% |
  diagonalize:                      26.273    26.273   2.1% ||
  rotate_psi:                       95.362    95.362   7.6% |--|
 Density:                          102.877     0.001   0.0% |
  Atomic density matrices:           0.448     0.448   0.0% |
  Mix:                              57.753    57.753   4.6% |-|
  Multipole moments:                 0.045     0.045   0.0% |
  Pseudo density:                   44.630    44.628   3.5% ||
   Symmetrize density:               0.002     0.002   0.0% |
 Hamiltonian:                       87.820     0.340   0.0% |
  Atomic:                            7.658     0.850   0.1% |
   XC Correction:                    6.808     6.808   0.5% |
  Calculate atomic Hamiltonians:    55.374    55.374   4.4% |-|
  Communicate:                       0.008     0.008   0.0% |
  Poisson:                           2.384     2.384   0.2% |
  XC 3D grid:                       22.056    22.056   1.8% ||
 Orthonormalize:                     3.168     0.000   0.0% |
  calc_s_matrix:                     0.390     0.390   0.0% |
  inverse-cholesky:                  0.021     0.021   0.0% |
  projections:                       2.049     2.049   0.2% |
  rotate_psi_s:                      0.708     0.708   0.1% |
Set symmetry:                        0.001     0.001   0.0% |
Other:                              12.056    12.056   1.0% |
-----------------------------------------------------------
Total:                                      1258.670 100.0%

Date: Tue Jun 21 12:41:34 2022
