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

User:   hhkri@x185.nifl.fysik.dtu.dk
Date:   Sat Aug 28 13:37:01 2021
Arch:   x86_64
Pid:    27284
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: -2177581.329703

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: 233.56 MiB
  Calculator: 815.21 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: 732.20 MiB
      Arrays psit_nG: 343.81 MiB
      Eigensolver: 368.47 MiB
      Projections: 1.94 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: 74
Number of atomic orbitals: 482
Number of bands in calculation: 361
Bands to converge: occupied states only
Number of valence electrons: 594

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
  361 bands from LCAO basis set

      .------------------.  
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 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|      OHO  H      |  
 | H  |H Cu  HHCu    Ou  |  
 |   O|  H Ou    Cu  H Cu|  
 |   H|    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     1.157215    1.457288   14.196229    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440993    3.678562   14.197190    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.727617    1.459644   14.204757    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013751    3.679004   14.206226    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.286940    4.398071   16.338179    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.006852    2.178262   16.332546    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.718128    4.404386   16.301126    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431395    2.174204   16.320746    ( 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     3.727661    5.911351   14.205026    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013806    8.130965   14.206058    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293994    5.903146   14.207206    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577172    8.135620   14.198420    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.576585    6.629527   16.302413    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287013    8.850518   16.338256    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006678    6.629684   16.333246    ( 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     6.294132    1.451240   14.206831    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577227    3.683505   14.197920    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.146315    4.402824   16.294916    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.576565    2.178128   16.302469    ( 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     1.157388    5.909282   14.196511    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440848    8.130462   14.197130    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718036    8.856673   16.299998    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.431610    6.625623   16.321335    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146371    8.855359   16.295599    ( 0.0000,  0.0000,  0.0000)
  48 H      0.347274    1.729933   19.655742    ( 0.0000,  0.0000,  0.0000)
  49 H      7.353484    2.628072   18.534723    ( 0.0000,  0.0000,  0.0000)
  50 H      6.165490    2.372165   20.052103    ( 0.0000,  0.0000,  0.0000)
  51 H      3.033772    4.564177   19.645132    ( 0.0000,  0.0000,  0.0000)
  52 H      4.181239    4.471541   18.534307    ( 0.0000,  0.0000,  0.0000)
  53 H      0.801631    4.011694   19.682832    ( 0.0000,  0.0000,  0.0000)
  54 H      1.386122    4.894205   18.518382    ( 0.0000,  0.0000,  0.0000)
  55 H      4.707592    1.445991   20.050939    ( 0.0000,  0.0000,  0.0000)
  56 H      4.636733    3.136373   20.068999    ( 0.0000,  0.0000,  0.0000)
  57 H      0.347540    6.181609   19.655805    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354159    7.080352   18.534221    ( 0.0000,  0.0000,  0.0000)
  59 H      6.164309    6.824432   20.053487    ( 0.0000,  0.0000,  0.0000)
  60 H      3.033146    9.016211   19.647178    ( 0.0000,  0.0000,  0.0000)
  61 H      4.181391    8.923983   18.534517    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801167    8.462995   19.682994    ( 0.0000,  0.0000,  0.0000)
  63 H      1.386497    9.345541   18.519210    ( 0.0000,  0.0000,  0.0000)
  64 H      4.706641    5.898249   20.053784    ( 0.0000,  0.0000,  0.0000)
  65 H      4.636299    7.589342   20.068448    ( 0.0000,  0.0000,  0.0000)
  66 O      7.471964    2.567151   19.553240    ( 0.0000,  0.0000,  0.0000)
  67 O      4.049015    4.485016   19.552389    ( 0.0000,  0.0000,  0.0000)
  68 O      1.346878    0.398983   19.542037    ( 0.0000,  0.0000,  0.0000)
  69 O      5.147814    2.300650   20.438840    ( 0.0000,  0.0000,  0.0000)
  70 O      7.471768    7.018512   19.552937    ( 0.0000,  0.0000,  0.0000)
  71 O      4.048496    8.936807   19.552090    ( 0.0000,  0.0000,  0.0000)
  72 O      1.347549    4.850947   19.540992    ( 0.0000,  0.0000,  0.0000)
  73 O      5.146888    6.753535   20.439822    ( 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  13:38:27  +0.58   +inf  -318.335547    3             
iter:   2  13:39:01  -1.15  -1.12  -324.827168    38            
iter:   3  13:39:35  -1.31  -1.11  -298.548767    38            
iter:   4  13:40:09  -0.58  -1.21  -297.790461    37            
iter:   5  13:40:43  -1.84  -1.47  -289.766069    35            
iter:   6  13:41:17  -1.56  -1.55  -276.178626    34            
iter:   7  13:41:51  -1.51  -1.66  -286.771007    5             
iter:   8  13:42:25  -2.18  -1.49  -275.384122    35            
iter:   9  13:42:59  -2.50  -1.63  -272.924054    30            
iter:  10  13:43:33  -1.95  -1.74  -270.633635    4             
iter:  11  13:44:07  -1.09  -1.79  -303.360928    38            
iter:  12  13:44:41  -1.38  -1.40  -272.034533    37            
iter:  13  13:45:15  -2.37  -1.91  -271.647546    34            
iter:  14  13:45:49  -2.54  -2.06  -274.304643    36            
iter:  15  13:46:23  -2.40  -1.93  -275.257703    36            
iter:  16  13:46:57  -2.35  -1.86  -273.001204    4             
iter:  17  13:47:31  -2.45  -1.92  -270.267705    35            
iter:  18  13:48:05  -2.81  -2.41  -269.951784    4             
iter:  19  13:48:39  -2.43  -2.46  -270.173666    4             
iter:  20  13:49:13  -3.88  -2.40  -270.066941    4             
iter:  21  13:49:47  -3.26  -2.49  -269.923901    4             
iter:  22  13:50:21  -3.42  -2.71  -269.880698    4             
iter:  23  13:50:55  -4.91  -3.08  -269.880113    3             
iter:  24  13:51:29  -5.79  -3.21  -269.879701    3             
iter:  25  13:52:03  -4.58  -3.28  -269.879664    3             
iter:  26  13:52:37  -4.99  -3.44  -269.879925    3             
iter:  27  13:53:11  -4.59  -3.42  -269.880638    3             
iter:  28  13:53:45  -5.65  -3.39  -269.879053    3             
iter:  29  13:54:19  -5.16  -3.58  -269.878937    3             
iter:  30  13:54:54  -6.09  -3.70  -269.878916    3             
iter:  31  13:55:28  -6.76  -3.89  -269.878834    3             
iter:  32  13:56:02  -6.74  -3.96  -269.878839    2             
iter:  33  13:56:36  -5.87  -4.04  -269.879290    3             
iter:  34  13:57:10  -5.77  -3.89  -269.879175    3             
iter:  35  13:57:44  -6.70  -4.01  -269.879105    3             
iter:  36  13:58:18  -6.75  -4.38  -269.879052    2             
iter:  37  13:58:52  -6.93  -4.36  -269.879022    3             
iter:  38  13:59:26  -7.13  -4.55  -269.879034    3             
iter:  39  14:00:00  -7.64  -4.55  -269.879042    2             

Converged after 39 iterations.

Dipole moment: (47.141242, -7.608057, 0.693441) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177581.329703)

Kinetic:       -620.812093
Potential:     +464.978410
External:        +0.000000
XC:            -124.706581
Entropy (-ST):   -0.522487
Local:          +10.922465
--------------------------
Free energy:   -270.140286
Extrapolated:  -269.879042

Dipole-layer corrected work functions: 4.814204, 2.986606 eV

Fermi level: -1.18809

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.46504    0.23525
  0   296     -1.45456    0.23373
  0   297     -1.29528    0.18624
  0   298     -0.90853    0.01439

  1   295     -1.50844    0.24024
  1   296     -1.48680    0.23800
  1   297     -1.41859    0.22732
  1   298     -1.27708    0.17722


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

Initializing position-dependent things.

Timing:                              incl.     excl.
-----------------------------------------------------------
Hamiltonian:                         2.654     0.007   0.0% |
 Atomic:                             0.236     0.034   0.0% |
  XC Correction:                     0.202     0.202   0.0% |
 Calculate atomic Hamiltonians:      1.664     1.664   0.1% |
 Communicate:                        0.000     0.000   0.0% |
 Initialize Hamiltonian:             0.001     0.001   0.0% |
 Poisson:                            0.123     0.123   0.0% |
 XC 3D grid:                         0.622     0.622   0.0% |
LCAO initialization:                46.267     0.165   0.0% |
 LCAO eigensolver:                   7.069     0.001   0.0% |
  Calculate projections:             0.046     0.046   0.0% |
  DenseAtomicCorrection:             0.054     0.054   0.0% |
  Distribute overlap matrix:         0.004     0.004   0.0% |
  Orbital Layouts:                   0.182     0.182   0.0% |
  Potential matrix:                  6.763     6.763   0.5% |
  Sum over cells:                    0.019     0.019   0.0% |
 LCAO to grid:                      36.389    36.389   2.6% ||
 Set positions (LCAO WFS):           2.645     0.654   0.0% |
  Basic WFS set positions:           0.003     0.003   0.0% |
  Basis functions set positions:     0.000     0.000   0.0% |
  P tci:                             1.459     1.459   0.1% |
  ST tci:                            0.344     0.344   0.0% |
  mktci:                             0.185     0.185   0.0% |
PWDescriptor:                        0.087     0.087   0.0% |
Redistribute:                        0.008     0.008   0.0% |
SCF-cycle:                        1323.924     0.440   0.0% |
 Davidson:                        1101.164   331.508  23.9% |---------|
  Apply H:                          89.523    87.427   6.3% |--|
   HMM T:                            2.096     2.096   0.2% |
  Subspace diag:                   174.887     0.009   0.0% |
   calc_h_matrix:                  117.468    28.121   2.0% ||
    Apply H:                        89.347    87.200   6.3% |--|
     HMM T:                          2.147     2.147   0.2% |
   diagonalize:                      2.077     2.077   0.1% |
   rotate_psi:                      55.333    55.333   4.0% |-|
  calc. matrices:                  366.545   188.954  13.6% |----|
   Apply H:                        177.591   173.462  12.5% |----|
    HMM T:                           4.129     4.129   0.3% |
  diagonalize:                      29.127    29.127   2.1% ||
  rotate_psi:                      109.574   109.574   7.9% |--|
 Density:                          117.577     0.001   0.0% |
  Atomic density matrices:           0.512     0.512   0.0% |
  Mix:                              67.918    67.918   4.9% |-|
  Multipole moments:                 0.051     0.051   0.0% |
  Pseudo density:                   49.094    49.092   3.5% ||
   Symmetrize density:               0.002     0.002   0.0% |
 Hamiltonian:                      101.605     0.390   0.0% |
  Atomic:                            9.373     1.678   0.1% |
   XC Correction:                    7.695     7.695   0.6% |
  Calculate atomic Hamiltonians:    64.636    64.636   4.7% |-|
  Communicate:                       0.008     0.008   0.0% |
  Poisson:                           2.670     2.670   0.2% |
  XC 3D grid:                       24.530    24.530   1.8% ||
 Orthonormalize:                     3.138     0.000   0.0% |
  calc_s_matrix:                     0.374     0.374   0.0% |
  inverse-cholesky:                  0.023     0.023   0.0% |
  projections:                       2.000     2.000   0.1% |
  rotate_psi_s:                      0.740     0.740   0.1% |
Set symmetry:                        0.001     0.001   0.0% |
Other:                              12.112    12.112   0.9% |
-----------------------------------------------------------
Total:                                      1385.053 100.0%

Date: Sat Aug 28 14:00:06 2021
