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

User:   hhkri@x098.nifl.fysik.dtu.dk
Date:   Wed Jun 22 14:42:55 2022
Arch:   x86_64
Pid:    30668
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: 233.66 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|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H  O  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu    Cu  |  
 |    |    Cu    Cu H  Cu|  
 |    |     H            |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    Cu    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     1.159471    1.482962   14.195010    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443198    3.705956   14.186555    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.722605    1.472759   14.176677    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.008789    3.702898   14.204434    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.299277    4.447465   16.279630    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.964157    2.216249   16.353642    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.702622    4.446135   16.393444    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.390605    2.203598   16.300673    ( 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     3.728877    5.907039   14.228222    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013655    8.151023   14.187870    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297336    5.925825   14.197168    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.575219    8.153376   14.182847    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.576310    6.679033   16.284349    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.278372    8.898951   16.285053    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.008915    6.666002   16.287843    ( 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     6.267731    1.484115   14.209785    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581158    3.698307   14.184881    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.123803    4.451685   16.259787    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.542581    2.213251   16.269084    ( 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     1.160245    5.931218   14.189914    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440005    8.154848   14.180255    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.712270    8.870769   16.253996    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.427572    6.670729   16.282466    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.138183    8.890590   16.258361    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301882    1.225323   20.052972    ( 0.0000,  0.0000,  0.0000)
  49 H      7.058649    2.066062   19.110756    ( 0.0000,  0.0000,  0.0000)
  50 H      5.836589    2.113132   20.904774    ( 0.0000,  0.0000,  0.0000)
  51 H      2.901622    4.329745   19.840492    ( 0.0000,  0.0000,  0.0000)
  52 H      3.608328    2.921684   17.236342    ( 0.0000,  0.0000,  0.0000)
  53 H      0.632231    3.579090   20.090270    ( 0.0000,  0.0000,  0.0000)
  54 H      0.824816    4.734565   19.055397    ( 0.0000,  0.0000,  0.0000)
  55 H      4.484462    1.321552   20.748626    ( 0.0000,  0.0000,  0.0000)
  56 H      4.219329    3.479022   20.118467    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438501    5.911998   20.829143    ( 0.0000,  0.0000,  0.0000)
  58 H      6.722811    6.648994   20.967151    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800411    8.690405   20.046675    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004672    8.753479   19.027494    ( 0.0000,  0.0000,  0.0000)
  61 H      0.601188    7.834609   20.452394    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975650    8.462150   18.978081    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690137    5.614210   20.381465    ( 0.0000,  0.0000,  0.0000)
  64 H      4.609960    7.196704   20.587393    ( 0.0000,  0.0000,  0.0000)
  65 O      7.479266    2.104376   20.003488    ( 0.0000,  0.0000,  0.0000)
  66 O      3.866419    4.273061   19.581647    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101390    8.683181   19.933502    ( 0.0000,  0.0000,  0.0000)
  68 O      4.854742    2.202857   21.041387    ( 0.0000,  0.0000,  0.0000)
  69 O      0.025991    6.789128   21.078482    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820736    8.705522   19.995981    ( 0.0000,  0.0000,  0.0000)
  71 O      1.086978    4.481484   19.973960    ( 0.0000,  0.0000,  0.0000)
  72 O      5.146260    6.392162   20.833017    ( 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  14:44:20  +0.57   +inf  -317.584080    3             
iter:   2  14:44:54  -1.19  -1.12  -319.467374    38            
iter:   3  14:45:28  -1.00  -1.12  -313.687841    36            
iter:   4  14:46:02  -0.25  -1.14  -351.906720    36            
iter:   5  14:46:36  -1.87  -1.23  -303.072819    34            
iter:   6  14:47:10  -1.40  -1.46  -277.836772    35            
iter:   7  14:47:44  -1.81  -1.61  -271.162810    35            
iter:   8  14:48:18  -2.50  -1.66  -272.607153    35            
iter:   9  14:48:52  -1.44  -1.64  -274.052243    35            
iter:  10  14:49:26  -1.47  -1.56  -275.629957    37            
iter:  11  14:50:00  -1.73  -1.62  -274.602406    35            
iter:  12  14:50:34  -1.74  -1.80  -271.516780    4             
iter:  13  14:51:08  -1.71  -1.94  -269.515233    34            
iter:  14  14:51:42  -2.71  -2.02  -267.540954    3             
iter:  15  14:52:16  -3.15  -2.24  -267.104488    4             
iter:  16  14:52:49  -2.46  -2.35  -267.102734    35            
iter:  17  14:53:23  -2.44  -2.20  -266.958575    4             
iter:  18  14:53:57  -3.23  -2.19  -266.494615    32            
iter:  19  14:54:31  -2.90  -2.50  -266.481323    3             
iter:  20  14:55:05  -3.66  -2.57  -266.530210    3             
iter:  21  14:55:39  -3.07  -2.51  -266.516286    4             
iter:  22  14:56:13  -3.48  -2.48  -266.423984    4             
iter:  23  14:56:47  -4.05  -2.79  -266.423835    4             
iter:  24  14:57:21  -3.41  -2.78  -266.443455    3             
iter:  25  14:57:55  -4.27  -2.81  -266.452005    3             
iter:  26  14:58:29  -3.51  -2.72  -266.408168    3             
iter:  27  14:59:03  -5.05  -3.19  -266.400066    3             
iter:  28  14:59:37  -5.15  -3.40  -266.398085    3             
iter:  29  15:00:11  -5.08  -3.50  -266.399080    3             
iter:  30  15:00:45  -5.75  -3.55  -266.398272    3             
iter:  31  15:01:19  -5.23  -3.70  -266.398130    3             
iter:  32  15:01:52  -6.41  -3.62  -266.397691    3             
iter:  33  15:02:26  -6.26  -3.85  -266.397715    3             
iter:  34  15:03:00  -6.09  -3.81  -266.397462    2             
iter:  35  15:03:35  -6.40  -4.19  -266.397484    3             
iter:  36  15:04:08  -6.72  -4.20  -266.397457    2             
iter:  37  15:04:42  -7.51  -4.43  -266.397449    2             

Converged after 37 iterations.

Dipole moment: (32.975635, 30.219564, -0.806978) |e|*Ang

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

Kinetic:       -609.699998
Potential:     +457.589993
External:        +0.000000
XC:            -124.989583
Entropy (-ST):   -0.538709
Local:          +10.971494
--------------------------
Free energy:   -266.666804
Extrapolated:  -266.397449

Dipole-layer corrected work functions: 4.807846, 6.934676 eV

Fermi level: -3.64991

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.92817    0.23543
  0   295     -3.81888    0.21105
  0   296     -3.77242    0.19324
  0   297     -3.67596    0.14119

  1   294     -4.04609    0.24533
  1   295     -3.94099    0.23710
  1   296     -3.87882    0.22699
  1   297     -3.76418    0.18955


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

Initializing position-dependent things.

Timing:                              incl.     excl.
-----------------------------------------------------------
Hamiltonian:                         2.730     0.008   0.0% |
 Atomic:                             0.373     0.170   0.0% |
  XC Correction:                     0.203     0.203   0.0% |
 Calculate atomic Hamiltonians:      1.608     1.608   0.1% |
 Communicate:                        0.000     0.000   0.0% |
 Initialize Hamiltonian:             0.001     0.001   0.0% |
 Poisson:                            0.132     0.132   0.0% |
 XC 3D grid:                         0.607     0.607   0.0% |
LCAO initialization:                45.358     0.161   0.0% |
 LCAO eigensolver:                   6.953     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:                  6.645     6.645   0.5% |
  Sum over cells:                    0.017     0.017   0.0% |
 LCAO to grid:                      35.814    35.814   2.7% ||
 Set positions (LCAO WFS):           2.429     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:                             1.373     1.373   0.1% |
  ST tci:                            0.301     0.301   0.0% |
  mktci:                             0.154     0.154   0.0% |
PWDescriptor:                        0.080     0.080   0.0% |
Redistribute:                        0.007     0.007   0.0% |
SCF-cycle:                        1253.306     4.642   0.4% |
 Davidson:                        1043.914   316.101  24.1% |---------|
  Apply H:                          86.180    84.175   6.4% |--|
   HMM T:                            2.005     2.005   0.2% |
  Subspace diag:                   164.540     0.008   0.0% |
   calc_h_matrix:                  112.968    26.259   2.0% ||
    Apply H:                        86.709    84.700   6.4% |--|
     HMM T:                          2.009     2.009   0.2% |
   diagonalize:                      2.044     2.044   0.2% |
   rotate_psi:                      49.521    49.521   3.8% |-|
  calc. matrices:                  350.037   179.034  13.6% |----|
   Apply H:                        171.003   167.026  12.7% |----|
    HMM T:                           3.977     3.977   0.3% |
  diagonalize:                      27.997    27.997   2.1% ||
  rotate_psi:                       99.060    99.060   7.5% |--|
 Density:                          107.889     0.001   0.0% |
  Atomic density matrices:           0.456     0.456   0.0% |
  Mix:                              60.265    60.265   4.6% |-|
  Multipole moments:                 0.044     0.044   0.0% |
  Pseudo density:                   47.123    47.122   3.6% ||
   Symmetrize density:               0.001     0.001   0.0% |
 Hamiltonian:                       93.749     0.336   0.0% |
  Atomic:                            9.738     2.720   0.2% |
   XC Correction:                    7.018     7.018   0.5% |
  Calculate atomic Hamiltonians:    57.787    57.787   4.4% |-|
  Communicate:                       0.010     0.010   0.0% |
  Poisson:                           2.462     2.462   0.2% |
  XC 3D grid:                       23.417    23.417   1.8% ||
 Orthonormalize:                     3.112     0.000   0.0% |
  calc_s_matrix:                     0.376     0.376   0.0% |
  inverse-cholesky:                  0.021     0.021   0.0% |
  projections:                       2.020     2.020   0.2% |
  rotate_psi_s:                      0.695     0.695   0.1% |
Set symmetry:                        0.001     0.001   0.0% |
Other:                              11.963    11.963   0.9% |
-----------------------------------------------------------
Total:                                      1313.445 100.0%

Date: Wed Jun 22 15:04:48 2022
