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

User:   hhkri@x071.nifl.fysik.dtu.dk
Date:   Sat Aug 28 18:24:36 2021
Arch:   x86_64
Pid:    12258
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: 231.59 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   |                  |  
 |    |    CuH   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     1.166108    1.502763   14.200361    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447558    3.721122   14.196304    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733646    1.502791   14.209947    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015966    3.717926   14.201863    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302471    4.477813   16.304494    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.980125    2.293608   16.423783    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731552    4.449066   16.356341    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.434206    2.251164   16.323048    ( 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     3.729806    5.932355   14.215245    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015372    8.173611   14.193205    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298066    5.943656   14.203300    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580898    8.177288   14.192856    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.583888    6.708749   16.291103    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.286702    8.944659   16.298753    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012440    6.709880   16.285984    ( 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     6.280183    1.505579   14.220053    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578909    3.719238   14.192739    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.145628    4.478521   16.268508    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.576869    2.248151   16.287260    ( 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     1.161450    5.948884   14.190697    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444583    8.174172   14.187673    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724912    8.925783   16.277590    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438658    6.698498   16.285095    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154167    8.928414   16.277865    ( 0.0000,  0.0000,  0.0000)
  48 H      0.296236    1.222506   20.081934    ( 0.0000,  0.0000,  0.0000)
  49 H      7.207373    2.098495   19.047901    ( 0.0000,  0.0000,  0.0000)
  50 H      5.882806    2.069412   20.841026    ( 0.0000,  0.0000,  0.0000)
  51 H      3.045484    4.050567   19.547095    ( 0.0000,  0.0000,  0.0000)
  52 H      4.126061    3.549167   17.831941    ( 0.0000,  0.0000,  0.0000)
  53 H      0.816142    3.527363   20.037929    ( 0.0000,  0.0000,  0.0000)
  54 H      1.031681    4.696143   19.019244    ( 0.0000,  0.0000,  0.0000)
  55 H      4.532878    1.244699   20.747428    ( 0.0000,  0.0000,  0.0000)
  56 H      4.372409    3.187551   19.979003    ( 0.0000,  0.0000,  0.0000)
  57 H      0.439966    5.753225   20.814672    ( 0.0000,  0.0000,  0.0000)
  58 H      6.694355    6.440318   20.952083    ( 0.0000,  0.0000,  0.0000)
  59 H      2.821613    8.649273   20.066977    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000917    8.730688   19.024981    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613009    7.806570   20.434263    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968187    8.436943   19.000048    ( 0.0000,  0.0000,  0.0000)
  63 H      4.672213    5.498158   20.230599    ( 0.0000,  0.0000,  0.0000)
  64 H      4.533298    7.051102   20.537109    ( 0.0000,  0.0000,  0.0000)
  65 O      7.510624    2.113374   19.991814    ( 0.0000,  0.0000,  0.0000)
  66 O      4.033035    3.953196   19.332579    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091098    8.634372   19.963565    ( 0.0000,  0.0000,  0.0000)
  68 O      4.901264    2.138281   21.020630    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.018182    6.603785   21.057969    ( 0.0000,  0.0000,  0.0000)
  70 O      3.836119    8.671160   19.999432    ( 0.0000,  0.0000,  0.0000)
  71 O      1.329735    4.395949   19.916113    ( 0.0000,  0.0000,  0.0000)
  72 O      5.003100    6.220330   20.829347    ( 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  18:26:02  +0.57   +inf  -316.290785    3             
iter:   2  18:26:36  -1.19  -1.12  -319.517425    36            
iter:   3  18:27:10  -1.07  -1.11  -307.291486    39            
iter:   4  18:27:44  -0.32  -1.15  -337.057093    37            
iter:   5  18:28:18  -2.11  -1.26  -300.813001    35            
iter:   6  18:28:52  -1.30  -1.44  -276.134022    36            
iter:   7  18:29:26  -1.80  -1.60  -270.787188    36            
iter:   8  18:30:00  -2.42  -1.65  -272.209893    4             
iter:   9  18:30:34  -2.05  -1.63  -269.292537    35            
iter:  10  18:31:08  -0.83  -1.75  -291.134775    33            
iter:  11  18:31:43  -1.78  -1.38  -276.354734    34            
iter:  12  18:32:17  -1.51  -1.64  -270.446671    34            
iter:  13  18:32:51  -2.04  -1.96  -269.017336    4             
iter:  14  18:33:25  -1.87  -2.01  -269.242938    36            
iter:  15  18:33:59  -2.85  -1.86  -267.378366    3             
iter:  16  18:34:33  -2.97  -2.07  -267.151031    3             
iter:  17  18:35:07  -2.37  -2.23  -266.806202    4             
iter:  18  18:35:41  -3.04  -2.21  -266.243155    32            
iter:  19  18:36:16  -3.89  -2.60  -266.149000    4             
iter:  20  18:36:50  -2.92  -2.64  -266.220209    4             
iter:  21  18:37:24  -3.06  -2.39  -266.045895    4             
iter:  22  18:37:58  -3.75  -2.77  -266.132726    4             
iter:  23  18:38:32  -3.31  -2.52  -266.062941    4             
iter:  24  18:39:06  -3.88  -2.77  -266.029727    3             
iter:  25  18:39:40  -5.27  -3.06  -266.026109    3             
iter:  26  18:40:14  -3.95  -3.11  -266.028201    4             
iter:  27  18:40:49  -4.98  -3.03  -266.027371    4             
iter:  28  18:41:23  -4.09  -3.03  -266.020308    3             
iter:  29  18:41:57  -4.79  -3.23  -266.018268    2             
iter:  30  18:42:31  -5.30  -3.38  -266.019755    3             
iter:  31  18:43:05  -4.70  -3.27  -266.016705    3             
iter:  32  18:43:39  -5.56  -3.63  -266.018033    2             
iter:  33  18:44:13  -5.17  -3.44  -266.016324    2             
iter:  34  18:44:47  -6.43  -3.97  -266.016187    2             
iter:  35  18:45:21  -6.26  -4.28  -266.016238    3             
iter:  36  18:45:56  -6.85  -4.32  -266.016233    3             
iter:  37  18:46:30  -6.88  -4.58  -266.016245    2             
iter:  38  18:47:04  -6.99  -4.32  -266.016220    2             
iter:  39  18:47:38  -7.77  -4.68  -266.016219    2             

Converged after 39 iterations.

Dipole moment: (36.005259, 24.603740, -0.540144) |e|*Ang

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

Kinetic:       -618.105324
Potential:     +463.577473
External:        +0.000000
XC:            -122.148893
Entropy (-ST):   -0.549912
Local:          +10.935482
--------------------------
Free energy:   -266.291174
Extrapolated:  -266.016219

Dipole-layer corrected work functions: 4.811732, 6.235307 eV

Fermi level: -3.20359

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.47904    0.23504
  0   295     -3.38794    0.21584
  0   296     -3.35781    0.20595
  0   297     -3.23297    0.14323

  1   294     -3.56303    0.24331
  1   295     -3.47924    0.23507
  1   296     -3.43732    0.22798
  1   297     -3.31664    0.18898


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

Initializing position-dependent things.

Timing:                              incl.     excl.
-----------------------------------------------------------
Hamiltonian:                         2.586     0.007   0.0% |
 Atomic:                             0.217     0.003   0.0% |
  XC Correction:                     0.214     0.214   0.0% |
 Calculate atomic Hamiltonians:      1.579     1.579   0.1% |
 Communicate:                        0.000     0.000   0.0% |
 Initialize Hamiltonian:             0.001     0.001   0.0% |
 Poisson:                            0.131     0.131   0.0% |
 XC 3D grid:                         0.650     0.650   0.0% |
LCAO initialization:                45.454     0.161   0.0% |
 LCAO eigensolver:                   6.964     0.002   0.0% |
  Calculate projections:             0.046     0.046   0.0% |
  DenseAtomicCorrection:             0.058     0.058   0.0% |
  Distribute overlap matrix:         0.004     0.004   0.0% |
  Orbital Layouts:                   0.187     0.187   0.0% |
  Potential matrix:                  6.649     6.649   0.5% |
  Sum over cells:                    0.019     0.019   0.0% |
 LCAO to grid:                      35.855    35.855   2.6% ||
 Set positions (LCAO WFS):           2.474     0.610   0.0% |
  Basic WFS set positions:           0.002     0.002   0.0% |
  Basis functions set positions:     0.000     0.000   0.0% |
  P tci:                             1.391     1.391   0.1% |
  ST tci:                            0.310     0.310   0.0% |
  mktci:                             0.161     0.161   0.0% |
PWDescriptor:                        0.085     0.085   0.0% |
Redistribute:                        0.008     0.008   0.0% |
SCF-cycle:                        1327.798     3.189   0.2% |
 Davidson:                        1107.097   337.513  24.3% |---------|
  Apply H:                          90.269    88.128   6.3% |--|
   HMM T:                            2.141     2.141   0.2% |
  Subspace diag:                   173.968     0.008   0.0% |
   calc_h_matrix:                  117.968    28.171   2.0% ||
    Apply H:                        89.797    87.646   6.3% |--|
     HMM T:                          2.151     2.151   0.2% |
   diagonalize:                      2.179     2.179   0.2% |
   rotate_psi:                      53.813    53.813   3.9% |-|
  calc. matrices:                  370.172   191.587  13.8% |-----|
   Apply H:                        178.585   174.378  12.6% |----|
    HMM T:                           4.207     4.207   0.3% |
  diagonalize:                      29.167    29.167   2.1% ||
  rotate_psi:                      106.008   106.008   7.6% |--|
 Density:                          114.992     0.001   0.0% |
  Atomic density matrices:           0.504     0.504   0.0% |
  Mix:                              64.856    64.856   4.7% |-|
  Multipole moments:                 0.049     0.049   0.0% |
  Pseudo density:                   49.582    49.580   3.6% ||
   Symmetrize density:               0.002     0.002   0.0% |
 Hamiltonian:                       99.390     0.383   0.0% |
  Atomic:                            8.325     0.264   0.0% |
   XC Correction:                    8.061     8.061   0.6% |
  Calculate atomic Hamiltonians:    61.418    61.418   4.4% |-|
  Communicate:                       0.007     0.007   0.0% |
  Poisson:                           2.705     2.705   0.2% |
  XC 3D grid:                       26.553    26.553   1.9% ||
 Orthonormalize:                     3.129     0.000   0.0% |
  calc_s_matrix:                     0.381     0.381   0.0% |
  inverse-cholesky:                  0.021     0.021   0.0% |
  projections:                       2.026     2.026   0.1% |
  rotate_psi_s:                      0.700     0.700   0.1% |
Set symmetry:                        0.001     0.001   0.0% |
Other:                              12.063    12.063   0.9% |
-----------------------------------------------------------
Total:                                      1387.995 100.0%

Date: Sat Aug 28 18:47:44 2021
