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

User:   hhkri@x084.nifl.fysik.dtu.dk
Date:   Wed Sep 22 09:36:52 2021
Arch:   x86_64
Pid:    23403
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: -2177556.349379

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: 232.92 MiB
  Calculator: 813.17 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: 730.16 MiB
      Arrays psit_nG: 342.86 MiB
      Eigensolver: 367.41 MiB
      Projections: 1.92 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: 72
Number of atomic orbitals: 480
Number of bands in calculation: 360
Bands to converge: occupied states only
Number of valence electrons: 592

... 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|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |    O    H HO  H       |  
 |   HH      H       O   |  
 |H   |  Cu    Cu  H  Cu |  
 |    |    Cu    Cu    Cu|  
 |    |                  |  
 |    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     1.166389    1.482062   14.188388    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457361    3.706067   14.207411    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735682    1.480485   14.194006    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015627    3.707242   14.212639    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.312871    4.445298   16.290469    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023768    2.211115   16.294443    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737406    4.440428   16.350383    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449330    2.214368   16.289777    ( 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     3.735127    5.922597   14.215047    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020447    8.152964   14.191060    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303843    5.930493   14.198987    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587833    8.157240   14.188475    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593819    6.673325   16.286244    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307012    8.896966   16.282655    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022737    6.674761   16.294267    ( 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     6.302984    1.479347   14.191802    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588247    3.705715   14.186582    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161278    4.445610   16.270660    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591795    2.219259   16.275181    ( 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     1.164246    5.932571   14.190180    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450518    8.153837   14.184142    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733068    8.894830   16.268789    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444947    6.675337   16.288966    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164216    8.897762   16.264972    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289403    1.215045   20.028015    ( 0.0000,  0.0000,  0.0000)
  49 H      7.001272    2.070184   19.141798    ( 0.0000,  0.0000,  0.0000)
  50 H      5.872528    2.059387   21.037239    ( 0.0000,  0.0000,  0.0000)
  51 H      2.923822    4.245758   19.972610    ( 0.0000,  0.0000,  0.0000)
  52 H      0.634185    3.560105   20.079200    ( 0.0000,  0.0000,  0.0000)
  53 H      0.964190    4.677937   19.032405    ( 0.0000,  0.0000,  0.0000)
  54 H      4.520506    1.270548   20.907711    ( 0.0000,  0.0000,  0.0000)
  55 H      4.250890    3.420641   20.302672    ( 0.0000,  0.0000,  0.0000)
  56 H      0.444586    5.899146   20.802858    ( 0.0000,  0.0000,  0.0000)
  57 H      6.732975    6.639682   20.962863    ( 0.0000,  0.0000,  0.0000)
  58 H      2.803350    8.694657   20.040951    ( 0.0000,  0.0000,  0.0000)
  59 H      4.018130    8.857076   19.046785    ( 0.0000,  0.0000,  0.0000)
  60 H      0.603654    7.821715   20.430042    ( 0.0000,  0.0000,  0.0000)
  61 H      0.974832    8.439804   18.949144    ( 0.0000,  0.0000,  0.0000)
  62 H      4.692417    5.590428   20.442192    ( 0.0000,  0.0000,  0.0000)
  63 H      4.610670    7.186469   20.558509    ( 0.0000,  0.0000,  0.0000)
  64 O      7.471136    2.097732   20.008863    ( 0.0000,  0.0000,  0.0000)
  65 O      3.898960    4.207473   19.756082    ( 0.0000,  0.0000,  0.0000)
  66 O      1.096311    8.671123   19.902227    ( 0.0000,  0.0000,  0.0000)
  67 O      4.900794    2.132986   21.238631    ( 0.0000,  0.0000,  0.0000)
  68 O      0.038268    6.775327   21.067738    ( 0.0000,  0.0000,  0.0000)
  69 O      3.823406    8.713463   20.003199    ( 0.0000,  0.0000,  0.0000)
  70 O      1.111395    4.453531   19.982761    ( 0.0000,  0.0000,  0.0000)
  71 O      5.156536    6.398815   20.831424    ( 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  09:38:17  +0.58   +inf  -313.462159    3             
iter:   2  09:38:51  -1.19  -1.12  -316.072461    38            
iter:   3  09:39:25  -1.02  -1.12  -308.422854    37            
iter:   4  09:39:59  -0.26  -1.14  -348.241373    37            
iter:   5  09:40:32  -1.92  -1.22  -300.277689    36            
iter:   6  09:41:06  -1.32  -1.45  -273.438808    35            
iter:   7  09:41:40  -1.86  -1.61  -267.675582    36            
iter:   8  09:42:14  -2.35  -1.66  -269.708489    35            
iter:   9  09:42:47  -1.80  -1.63  -267.226352    32            
iter:  10  09:43:21  -1.10  -1.68  -276.193662    36            
iter:  11  09:43:55  -1.74  -1.55  -271.601667    36            
iter:  12  09:44:29  -1.63  -1.78  -268.565490    3             
iter:  13  09:45:02  -1.59  -1.95  -267.254405    36            
iter:  14  09:45:36  -2.32  -1.88  -263.775560    4             
iter:  15  09:46:10  -3.32  -2.29  -263.687275    3             
iter:  16  09:46:44  -2.73  -2.33  -263.635208    34            
iter:  17  09:47:18  -2.65  -2.23  -263.525212    35            
iter:  18  09:47:52  -2.66  -2.22  -263.042730    35            
iter:  19  09:48:25  -3.58  -2.37  -262.863850    4             
iter:  20  09:48:59  -4.03  -2.66  -262.847291    3             
iter:  21  09:49:33  -3.67  -2.69  -262.855745    3             
iter:  22  09:50:07  -3.58  -2.70  -262.841177    4             
iter:  23  09:50:41  -4.67  -2.94  -262.839391    3             
iter:  24  09:51:15  -3.95  -3.05  -262.851060    4             
iter:  25  09:51:48  -4.41  -2.87  -262.832916    3             
iter:  26  09:52:22  -4.60  -3.30  -262.836532    3             
iter:  27  09:52:56  -4.82  -3.08  -262.830630    3             
iter:  28  09:53:30  -5.63  -3.58  -262.829833    3             
iter:  29  09:54:04  -5.44  -3.75  -262.829509    3             
iter:  30  09:54:37  -5.68  -3.73  -262.829490    3             
iter:  31  09:55:11  -6.14  -3.72  -262.829489    3             
iter:  32  09:55:45  -6.21  -3.74  -262.829240    3             
iter:  33  09:56:19  -6.15  -4.10  -262.829261    3             
iter:  34  09:56:53  -6.55  -4.16  -262.829264    2             
iter:  35  09:57:27  -7.24  -4.44  -262.829284    2             
iter:  36  09:58:00  -7.17  -4.64  -262.829261    2             
iter:  37  09:58:34  -7.57  -4.78  -262.829267    2             

Converged after 37 iterations.

Dipole moment: (30.113914, 27.311682, -0.847989) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177556.349379)

Kinetic:       -610.051425
Potential:     +458.656278
External:        +0.000000
XC:            -122.047261
Entropy (-ST):   -0.566591
Local:          +10.896436
--------------------------
Free energy:   -263.112562
Extrapolated:  -262.829267

Dipole-layer corrected work functions: 4.802488, 7.037404 eV

Fermi level: -3.71743

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.88243    0.20972
  0   295     -3.86753    0.20443
  0   296     -3.78132    0.16363
  0   297     -3.69861    0.11327

  1   294     -4.00478    0.23663
  1   295     -3.96236    0.23013
  1   296     -3.90384    0.21645
  1   297     -3.77293    0.15883


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

Initializing position-dependent things.

Timing:                              incl.     excl.
-----------------------------------------------------------
Hamiltonian:                         2.698     0.011   0.0% |
 Atomic:                             0.347     0.149   0.0% |
  XC Correction:                     0.198     0.198   0.0% |
 Calculate atomic Hamiltonians:      1.592     1.592   0.1% |
 Communicate:                        0.000     0.000   0.0% |
 Initialize Hamiltonian:             0.001     0.001   0.0% |
 Poisson:                            0.129     0.129   0.0% |
 XC 3D grid:                         0.617     0.617   0.0% |
LCAO initialization:                45.285     0.163   0.0% |
 LCAO eigensolver:                   6.892     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:                   0.189     0.189   0.0% |
  Potential matrix:                  6.579     6.579   0.5% |
  Sum over cells:                    0.019     0.019   0.0% |
 LCAO to grid:                      35.730    35.730   2.7% ||
 Set positions (LCAO WFS):           2.500     0.620   0.0% |
  Basic WFS set positions:           0.003     0.003   0.0% |
  Basis functions set positions:     0.000     0.000   0.0% |
  P tci:                             1.396     1.396   0.1% |
  ST tci:                            0.318     0.318   0.0% |
  mktci:                             0.164     0.164   0.0% |
PWDescriptor:                        0.082     0.082   0.0% |
Redistribute:                        0.007     0.007   0.0% |
SCF-cycle:                        1247.658     5.272   0.4% |
 Davidson:                        1038.449   312.397  23.9% |---------|
  Apply H:                          86.294    84.281   6.4% |--|
   HMM T:                            2.013     2.013   0.2% |
  Subspace diag:                   163.827     0.009   0.0% |
   calc_h_matrix:                  112.612    26.650   2.0% ||
    Apply H:                        85.963    83.927   6.4% |--|
     HMM T:                          2.036     2.036   0.2% |
   diagonalize:                      2.031     2.031   0.2% |
   rotate_psi:                      49.175    49.175   3.8% |-|
  calc. matrices:                  350.607   179.421  13.7% |----|
   Apply H:                        171.187   167.275  12.8% |----|
    HMM T:                           3.912     3.912   0.3% |
  diagonalize:                      27.671    27.671   2.1% ||
  rotate_psi:                       97.651    97.651   7.5% |--|
 Density:                          107.620     0.001   0.0% |
  Atomic density matrices:           0.469     0.469   0.0% |
  Mix:                              59.981    59.981   4.6% |-|
  Multipole moments:                 0.048     0.048   0.0% |
  Pseudo density:                   47.121    47.119   3.6% ||
   Symmetrize density:               0.002     0.002   0.0% |
 Hamiltonian:                       93.252     0.332   0.0% |
  Atomic:                           10.112     2.913   0.2% |
   XC Correction:                    7.199     7.199   0.6% |
  Calculate atomic Hamiltonians:    57.007    57.007   4.4% |-|
  Communicate:                       0.012     0.012   0.0% |
  Poisson:                           2.517     2.517   0.2% |
  XC 3D grid:                       23.272    23.272   1.8% ||
 Orthonormalize:                     3.065     0.000   0.0% |
  calc_s_matrix:                     0.371     0.371   0.0% |
  inverse-cholesky:                  0.021     0.021   0.0% |
  projections:                       1.981     1.981   0.2% |
  rotate_psi_s:                      0.692     0.692   0.1% |
Set symmetry:                        0.001     0.001   0.0% |
Other:                              11.862    11.862   0.9% |
-----------------------------------------------------------
Total:                                      1307.593 100.0%

Date: Wed Sep 22 09:58:40 2021
