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

User:   hhkri@x110.nifl.fysik.dtu.dk
Date:   Sat Aug 28 16:17:01 2021
Arch:   x86_64
Pid:    17205
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: 232.50 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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 |   O|                  |  
 |    HH O       O    H  |  
 |    | H       H        |  
 |    O   H  OO          |  
 |  H H      H   H  O    |  
 |H   |  Cu    Cu     Cu |  
 |    | H OCu    Cu H  Cu|  
 |    |    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     1.166107    1.480711   14.199918    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450061    3.702157   14.198070    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736718    1.480884   14.204073    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022297    3.702011   14.203864    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306913    4.437835   16.318443    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022877    2.217944   16.327696    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735851    4.441697   16.301158    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452063    2.218342   16.313986    ( 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     3.734588    5.930801   14.202147    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022607    8.156132   14.204401    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305679    5.928153   14.208848    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588273    8.156506   14.203071    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594934    6.669515   16.308733    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306612    8.900500   16.317283    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019211    6.670237   16.308004    ( 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     6.304195    1.478565   14.203305    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589219    3.703727   14.199329    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165573    4.442144   16.298207    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591563    2.217918   16.309968    ( 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     1.165642    5.931096   14.200279    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450771    8.155772   14.198449    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735421    8.897400   16.302101    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448970    6.670300   16.310679    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166029    8.897667   16.297475    ( 0.0000,  0.0000,  0.0000)
  48 H      0.163457    1.291205   20.036514    ( 0.0000,  0.0000,  0.0000)
  49 H      7.099930    2.166469   18.959164    ( 0.0000,  0.0000,  0.0000)
  50 H      5.898078    2.114386   20.656104    ( 0.0000,  0.0000,  0.0000)
  51 H      2.823764    4.282979   20.014831    ( 0.0000,  0.0000,  0.0000)
  52 H      4.012276    4.197317   18.972631    ( 0.0000,  0.0000,  0.0000)
  53 H      0.593084    3.599964   20.044219    ( 0.0000,  0.0000,  0.0000)
  54 H      1.007578    4.634281   18.940882    ( 0.0000,  0.0000,  0.0000)
  55 H      4.429308    1.287136   20.606900    ( 0.0000,  0.0000,  0.0000)
  56 H      4.464554    2.983040   20.628963    ( 0.0000,  0.0000,  0.0000)
  57 H      0.505766    5.941385   20.692435    ( 0.0000,  0.0000,  0.0000)
  58 H      6.860506    6.729743   20.959227    ( 0.0000,  0.0000,  0.0000)
  59 H      2.794779    8.957695   20.026877    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991445    9.037160   18.978002    ( 0.0000,  0.0000,  0.0000)
  61 H      0.712772    7.999709   20.390257    ( 0.0000,  0.0000,  0.0000)
  62 H      1.027347    8.692035   18.952051    ( 0.0000,  0.0000,  0.0000)
  63 H      4.672871    5.807754   20.507337    ( 0.0000,  0.0000,  0.0000)
  64 H      4.639024    7.389307   20.512172    ( 0.0000,  0.0000,  0.0000)
  65 O      7.292794    2.143863   19.943147    ( 0.0000,  0.0000,  0.0000)
  66 O      3.843136    4.244748   19.957420    ( 0.0000,  0.0000,  0.0000)
  67 O      1.119569    8.878573   19.928964    ( 0.0000,  0.0000,  0.0000)
  68 O      4.923552    2.130233   21.042032    ( 0.0000,  0.0000,  0.0000)
  69 O      0.156390    6.804782   21.056197    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821442    9.002584   19.963022    ( 0.0000,  0.0000,  0.0000)
  71 O      1.124860    4.449755   19.916686    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154669    6.608971   20.847026    ( 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  16:18:26  +0.57   +inf  -315.993287    3             
iter:   2  16:18:59  -1.16  -1.12  -321.387982    38            
iter:   3  16:19:33  -1.17  -1.11  -301.086249    36            
iter:   4  16:20:07  -0.41  -1.18  -312.061074    35            
iter:   5  16:20:41  -2.52  -1.36  -298.925468    34            
iter:   6  16:21:15  -1.50  -1.43  -279.336977    32            
iter:   7  16:21:48  -1.15  -1.60  -283.304412    38            
iter:   8  16:22:22  -2.15  -1.45  -271.268884    32            
iter:   9  16:22:56  -2.88  -1.63  -271.116145    3             
iter:  10  16:23:30  -1.80  -1.65  -268.208030    35            
iter:  11  16:24:04  -1.12  -1.82  -278.710628    34            
iter:  12  16:24:37  -1.62  -1.59  -268.507526    3             
iter:  13  16:25:11  -1.80  -2.08  -269.862488    35            
iter:  14  16:25:45  -2.08  -2.11  -267.938610    4             
iter:  15  16:26:19  -1.95  -2.07  -267.416120    35            
iter:  16  16:26:53  -3.06  -2.20  -267.687289    35            
iter:  17  16:27:27  -3.48  -2.11  -267.402999    4             
iter:  18  16:28:01  -3.13  -2.22  -267.293600    4             
iter:  19  16:28:34  -4.16  -2.24  -267.440951    4             
iter:  20  16:29:08  -2.52  -2.17  -267.046292    3             
iter:  21  16:29:42  -3.61  -2.60  -267.055478    4             
iter:  22  16:30:16  -3.36  -2.52  -267.076789    4             
iter:  23  16:30:50  -3.70  -2.52  -266.973694    3             
iter:  24  16:31:24  -4.29  -2.83  -266.957892    3             
iter:  25  16:31:57  -4.14  -2.96  -266.948078    4             
iter:  26  16:32:31  -4.85  -3.11  -266.946174    3             
iter:  27  16:33:05  -4.76  -3.20  -266.942759    4             
iter:  28  16:33:39  -5.52  -3.27  -266.940985    3             
iter:  29  16:34:13  -5.54  -3.43  -266.940462    3             
iter:  30  16:34:47  -5.63  -3.49  -266.940183    3             
iter:  31  16:35:20  -6.06  -3.57  -266.940156    3             
iter:  32  16:35:54  -5.76  -3.65  -266.939968    3             
iter:  33  16:36:28  -6.47  -3.85  -266.939883    3             
iter:  34  16:37:02  -6.57  -4.06  -266.939872    2             
iter:  35  16:37:36  -7.03  -4.22  -266.939872    3             
iter:  36  16:38:10  -6.82  -4.36  -266.939871    3             
iter:  37  16:38:43  -7.65  -4.50  -266.939879    2             

Converged after 37 iterations.

Dipole moment: (21.199591, -6.409491, 0.104096) |e|*Ang

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

Kinetic:       -618.855343
Potential:     +463.635223
External:        +0.000000
XC:            -122.328801
Entropy (-ST):   -0.554292
Local:          +10.886188
--------------------------
Free energy:   -267.217025
Extrapolated:  -266.939879

Dipole-layer corrected work functions: 4.816221, 4.541871 eV

Fermi level: -2.15209

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.39820    0.23034
  0   295     -2.36423    0.22324
  0   296     -2.33933    0.21668
  0   297     -2.18999    0.14840

  1   294     -2.45082    0.23800
  1   295     -2.43502    0.23606
  1   296     -2.38921    0.22865
  1   297     -2.29304    0.20092


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

Initializing position-dependent things.

Timing:                              incl.     excl.
-----------------------------------------------------------
Hamiltonian:                         2.615     0.012   0.0% |
 Atomic:                             0.207     0.012   0.0% |
  XC Correction:                     0.195     0.195   0.0% |
 Calculate atomic Hamiltonians:      1.624     1.624   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:                         0.642     0.642   0.0% |
LCAO initialization:                45.287     0.160   0.0% |
 LCAO eigensolver:                   6.945     0.001   0.0% |
  Calculate projections:             0.047     0.047   0.0% |
  DenseAtomicCorrection:             0.055     0.055   0.0% |
  Distribute overlap matrix:         0.003     0.003   0.0% |
  Orbital Layouts:                   0.191     0.191   0.0% |
  Potential matrix:                  6.628     6.628   0.5% |
  Sum over cells:                    0.018     0.018   0.0% |
 LCAO to grid:                      35.796    35.796   2.7% ||
 Set positions (LCAO WFS):           2.386     0.591   0.0% |
  Basic WFS set positions:           0.002     0.002   0.0% |
  Basis functions set positions:     0.000     0.000   0.0% |
  P tci:                             1.346     1.346   0.1% |
  ST tci:                            0.299     0.299   0.0% |
  mktci:                             0.148     0.148   0.0% |
PWDescriptor:                        0.078     0.078   0.0% |
Redistribute:                        0.008     0.008   0.0% |
SCF-cycle:                        1248.720     2.850   0.2% |
 Davidson:                        1040.001   305.553  23.3% |--------|
  Apply H:                          89.615    87.596   6.7% |--|
   HMM T:                            2.018     2.018   0.2% |
  Subspace diag:                   167.031     0.008   0.0% |
   calc_h_matrix:                  117.279    26.382   2.0% ||
    Apply H:                        90.898    88.849   6.8% |--|
     HMM T:                          2.049     2.049   0.2% |
   diagonalize:                      2.079     2.079   0.2% |
   rotate_psi:                      47.665    47.665   3.6% ||
  calc. matrices:                  353.296   175.583  13.4% |----|
   Apply H:                        177.713   173.729  13.3% |----|
    HMM T:                           3.984     3.984   0.3% |
  diagonalize:                      28.350    28.350   2.2% ||
  rotate_psi:                       96.155    96.155   7.3% |--|
 Density:                          110.381     0.001   0.0% |
  Atomic density matrices:           0.468     0.468   0.0% |
  Mix:                              61.040    61.040   4.7% |-|
  Multipole moments:                 0.045     0.045   0.0% |
  Pseudo density:                   48.828    48.826   3.7% ||
   Symmetrize density:               0.002     0.002   0.0% |
 Hamiltonian:                       92.458     0.385   0.0% |
  Atomic:                            8.069     1.037   0.1% |
   XC Correction:                    7.033     7.033   0.5% |
  Calculate atomic Hamiltonians:    58.254    58.254   4.5% |-|
  Communicate:                       0.009     0.009   0.0% |
  Poisson:                           2.582     2.582   0.2% |
  XC 3D grid:                       23.157    23.157   1.8% ||
 Orthonormalize:                     3.031     0.000   0.0% |
  calc_s_matrix:                     0.368     0.368   0.0% |
  inverse-cholesky:                  0.022     0.022   0.0% |
  projections:                       1.959     1.959   0.1% |
  rotate_psi_s:                      0.682     0.682   0.1% |
Set symmetry:                        0.001     0.001   0.0% |
Other:                              11.900    11.900   0.9% |
-----------------------------------------------------------
Total:                                      1308.608 100.0%

Date: Sat Aug 28 16:38:49 2021
