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

User:   hhkri@x034.nifl.fysik.dtu.dk
Date:   Wed Jun 22 14:27:05 2022
Arch:   x86_64
Pid:    32516
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: 235.58 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          |  
 |   HH   H  H   H  O    |  
 |H   |      H           |  
 |    |    Cu    Cu H  Cu|  
 |    |                  |  
 |    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     1.164063    1.490766   14.199264    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446390    3.711314   14.189612    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734863    1.491060   14.202305    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022223    3.711183   14.196751    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303893    4.456166   16.309848    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016717    2.239509   16.327196    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732063    4.460035   16.273060    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449217    2.237847   16.309019    ( 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     3.732510    5.943341   14.195585    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020758    8.168233   14.201153    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303740    5.938638   14.205568    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586130    8.167271   14.201221    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591530    6.687623   16.304585    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.302267    8.919536   16.314323    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016369    6.690964   16.298276    ( 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     6.300980    1.488616   14.203003    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586373    3.712303   14.194307    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160056    4.460356   16.282308    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587052    2.235272   16.304742    ( 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     1.163590    5.942537   14.195428    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448185    8.168381   14.195889    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732110    8.915244   16.298543    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444757    6.690023   16.301195    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162076    8.916175   16.295594    ( 0.0000,  0.0000,  0.0000)
  48 H      0.181947    1.257988   20.073825    ( 0.0000,  0.0000,  0.0000)
  49 H      7.139743    2.121243   18.987310    ( 0.0000,  0.0000,  0.0000)
  50 H      5.866073    2.118293   20.682213    ( 0.0000,  0.0000,  0.0000)
  51 H      2.854323    4.131452   19.660649    ( 0.0000,  0.0000,  0.0000)
  52 H      3.991836    3.823286   18.571059    ( 0.0000,  0.0000,  0.0000)
  53 H      0.666682    3.592532   19.958908    ( 0.0000,  0.0000,  0.0000)
  54 H      0.953929    4.678047   18.858011    ( 0.0000,  0.0000,  0.0000)
  55 H      4.440018    1.269897   20.632897    ( 0.0000,  0.0000,  0.0000)
  56 H      4.422649    2.943852   20.374784    ( 0.0000,  0.0000,  0.0000)
  57 H      0.402832    5.869406   20.716782    ( 0.0000,  0.0000,  0.0000)
  58 H      6.696754    6.576576   20.937276    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805606    8.806701   20.054683    ( 0.0000,  0.0000,  0.0000)
  60 H      3.994709    8.862981   19.005819    ( 0.0000,  0.0000,  0.0000)
  61 H      0.625101    7.920306   20.413465    ( 0.0000,  0.0000,  0.0000)
  62 H      0.992863    8.571041   18.985183    ( 0.0000,  0.0000,  0.0000)
  63 H      4.630186    5.640938   20.252906    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520805    7.194242   20.517487    ( 0.0000,  0.0000,  0.0000)
  65 O      7.338130    2.121170   19.968410    ( 0.0000,  0.0000,  0.0000)
  66 O      3.865112    4.011414   19.554837    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095579    8.756810   19.959519    ( 0.0000,  0.0000,  0.0000)
  68 O      4.871626    2.161870   20.983194    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.015433    6.708745   21.056441    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826794    8.861142   19.989803    ( 0.0000,  0.0000,  0.0000)
  71 O      1.181519    4.446964   19.802601    ( 0.0000,  0.0000,  0.0000)
  72 O      4.978058    6.367338   20.831990    ( 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  14:28:31  +0.57   +inf  -316.012646    3             
iter:   2  14:29:05  -1.16  -1.12  -321.057624    36            
iter:   3  14:29:39  -1.16  -1.11  -301.522716    38            
iter:   4  14:30:13  -0.40  -1.18  -313.607227    36            
iter:   5  14:30:47  -2.50  -1.35  -300.080314    35            
iter:   6  14:31:21  -1.46  -1.43  -280.038801    36            
iter:   7  14:31:55  -1.19  -1.59  -279.733144    37            
iter:   8  14:32:29  -2.42  -1.49  -271.511647    36            
iter:   9  14:33:03  -2.81  -1.62  -270.982108    4             
iter:  10  14:33:37  -0.70  -1.65  -286.735194    37            
iter:  11  14:34:11  -1.37  -1.38  -272.188826    34            
iter:  12  14:34:45  -2.06  -1.77  -268.909101    3             
iter:  13  14:35:19  -2.12  -1.99  -268.011190    3             
iter:  14  14:35:54  -1.92  -2.14  -269.156452    35            
iter:  15  14:36:28  -2.29  -1.91  -267.129644    4             
iter:  16  14:37:02  -2.89  -2.39  -267.262113    35            
iter:  17  14:37:36  -3.25  -2.30  -266.997079    4             
iter:  18  14:38:10  -3.28  -2.67  -266.956032    3             
iter:  19  14:38:44  -3.89  -2.72  -266.945496    2             
iter:  20  14:39:18  -3.48  -2.74  -266.967414    4             
iter:  21  14:39:52  -4.58  -2.66  -266.954588    3             
iter:  22  14:40:26  -3.54  -2.75  -266.934927    4             
iter:  23  14:41:00  -4.93  -3.02  -266.926218    3             
iter:  24  14:41:34  -4.54  -3.25  -266.924960    3             
iter:  25  14:42:08  -4.39  -3.32  -266.929583    3             
iter:  26  14:42:42  -4.92  -3.14  -266.923119    3             
iter:  27  14:43:16  -5.12  -3.65  -266.922814    3             
iter:  28  14:43:50  -5.78  -3.72  -266.922364    3             
iter:  29  14:44:24  -6.16  -3.95  -266.922296    2             
iter:  30  14:44:58  -5.78  -4.15  -266.922550    3             
iter:  31  14:45:32  -6.48  -3.77  -266.922345    2             
iter:  32  14:46:06  -6.59  -4.14  -266.922291    2             
iter:  33  14:46:40  -7.05  -4.47  -266.922294    2             
iter:  34  14:47:14  -6.65  -4.40  -266.922289    2             
iter:  35  14:47:48  -7.51  -4.24  -266.922279    2             

Converged after 35 iterations.

Dipole moment: (31.771888, 16.442746, 0.056011) |e|*Ang

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

Kinetic:       -619.534523
Potential:     +464.187799
External:        +0.000000
XC:            -122.216967
Entropy (-ST):   -0.552695
Local:          +10.917760
--------------------------
Free energy:   -267.198626
Extrapolated:  -266.922279

Dipole-layer corrected work functions: 4.817259, 4.669639 eV

Fermi level: -2.23041

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.46938    0.22901
  0   295     -2.44363    0.22350
  0   296     -2.41703    0.21650
  0   297     -2.26868    0.14863

  1   294     -2.53041    0.23814
  1   295     -2.51217    0.23590
  1   296     -2.46899    0.22893
  1   297     -2.36220    0.19721


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

Initializing position-dependent things.

Timing:                              incl.     excl.
-----------------------------------------------------------
Hamiltonian:                         2.646     0.011   0.0% |
 Atomic:                             0.211     0.017   0.0% |
  XC Correction:                     0.195     0.195   0.0% |
 Calculate atomic Hamiltonians:      1.652     1.652   0.1% |
 Communicate:                        0.000     0.000   0.0% |
 Initialize Hamiltonian:             0.001     0.001   0.0% |
 Poisson:                            0.126     0.126   0.0% |
 XC 3D grid:                         0.643     0.643   0.1% |
LCAO initialization:                45.674     0.161   0.0% |
 LCAO eigensolver:                   6.994     0.001   0.0% |
  Calculate projections:             0.045     0.045   0.0% |
  DenseAtomicCorrection:             0.056     0.056   0.0% |
  Distribute overlap matrix:         0.003     0.003   0.0% |
  Orbital Layouts:                   0.182     0.182   0.0% |
  Potential matrix:                  6.688     6.688   0.5% |
  Sum over cells:                    0.017     0.017   0.0% |
 LCAO to grid:                      36.104    36.104   2.9% ||
 Set positions (LCAO WFS):           2.416     0.598   0.0% |
  Basic WFS set positions:           0.002     0.002   0.0% |
  Basis functions set positions:     0.001     0.001   0.0% |
  P tci:                             1.359     1.359   0.1% |
  ST tci:                            0.305     0.305   0.0% |
  mktci:                             0.151     0.151   0.0% |
PWDescriptor:                        0.079     0.079   0.0% |
Redistribute:                        0.007     0.007   0.0% |
SCF-cycle:                        1188.810    13.516   1.1% |
 Davidson:                         980.393   290.330  23.2% |--------|
  Apply H:                          83.425    81.449   6.5% |--|
   HMM T:                            1.977     1.977   0.2% |
  Subspace diag:                   155.914     0.008   0.0% |
   calc_h_matrix:                  108.982    25.110   2.0% ||
    Apply H:                        83.871    81.887   6.6% |--|
     HMM T:                          1.984     1.984   0.2% |
   diagonalize:                      1.973     1.973   0.2% |
   rotate_psi:                      44.952    44.952   3.6% ||
  calc. matrices:                  332.703   167.079  13.4% |----|
   Apply H:                        165.624   161.736  12.9% |----|
    HMM T:                           3.888     3.888   0.3% |
  diagonalize:                      26.852    26.852   2.1% ||
  rotate_psi:                       91.169    91.169   7.3% |--|
 Density:                          103.889     0.001   0.0% |
  Atomic density matrices:           0.454     0.454   0.0% |
  Mix:                              58.468    58.468   4.7% |-|
  Multipole moments:                 0.043     0.043   0.0% |
  Pseudo density:                   44.924    44.922   3.6% ||
   Symmetrize density:               0.002     0.002   0.0% |
 Hamiltonian:                       87.968     0.374   0.0% |
  Atomic:                            7.416     0.758   0.1% |
   XC Correction:                    6.658     6.658   0.5% |
  Calculate atomic Hamiltonians:    55.611    55.611   4.5% |-|
  Communicate:                       0.008     0.008   0.0% |
  Poisson:                           2.413     2.413   0.2% |
  XC 3D grid:                       22.146    22.146   1.8% ||
 Orthonormalize:                     3.044     0.000   0.0% |
  calc_s_matrix:                     0.371     0.371   0.0% |
  inverse-cholesky:                  0.022     0.022   0.0% |
  projections:                       1.969     1.969   0.2% |
  rotate_psi_s:                      0.683     0.683   0.1% |
Set symmetry:                        0.001     0.001   0.0% |
Other:                              11.937    11.937   1.0% |
-----------------------------------------------------------
Total:                                      1249.154 100.0%

Date: Wed Jun 22 14:47:54 2022
