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

User:   hhkri@x027.nifl.fysik.dtu.dk
Date:   Tue Jun 21 16:24:51 2022
Arch:   x86_64
Pid:    8920
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: 232.89 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|       HO  H      |  
 | H  |H Cu   HCu    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     1.161860    1.465420   14.191233    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447718    3.684174   14.190124    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736537    1.465989   14.200891    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021514    3.684285   14.203119    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301643    4.402814   16.334471    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018948    2.185675   16.330164    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729599    4.414772   16.289060    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445617    2.183238   16.306228    ( 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     3.734211    5.917768   14.198551    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019790    8.136810   14.199954    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301038    5.905843   14.204568    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583505    8.142562   14.190770    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588567    6.638809   16.290528    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298136    8.857669   16.321733    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019655    6.636840   16.319392    ( 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     6.300132    1.457523   14.199815    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584451    3.689607   14.189125    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160346    4.413415   16.279949    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583051    2.189416   16.291329    ( 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     1.163627    5.915701   14.189481    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447689    8.137770   14.189428    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728243    8.864098   16.290958    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442548    6.636529   16.309054    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157873    8.864663   16.280461    ( 0.0000,  0.0000,  0.0000)
  48 H      0.343982    1.742165   19.488922    ( 0.0000,  0.0000,  0.0000)
  49 H      7.299634    2.611358   18.257234    ( 0.0000,  0.0000,  0.0000)
  50 H      6.447542    2.426640   19.907072    ( 0.0000,  0.0000,  0.0000)
  51 H      3.044452    4.558560   19.661828    ( 0.0000,  0.0000,  0.0000)
  52 H      4.206054    4.424340   18.582255    ( 0.0000,  0.0000,  0.0000)
  53 H      0.780327    4.025042   19.604300    ( 0.0000,  0.0000,  0.0000)
  54 H      1.411013    4.946337   18.511125    ( 0.0000,  0.0000,  0.0000)
  55 H      4.858887    1.481521   20.260783    ( 0.0000,  0.0000,  0.0000)
  56 H      4.770259    3.082903   20.292501    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353337    6.195316   19.668171    ( 0.0000,  0.0000,  0.0000)
  58 H      7.352902    7.082845   18.553100    ( 0.0000,  0.0000,  0.0000)
  59 H      6.104333    6.819067   20.088956    ( 0.0000,  0.0000,  0.0000)
  60 H      3.049004    9.030446   19.671491    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203138    8.962382   18.575362    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786553    8.481849   19.694422    ( 0.0000,  0.0000,  0.0000)
  63 H      1.406027    9.308860   18.509052    ( 0.0000,  0.0000,  0.0000)
  64 H      4.670300    5.882158   20.056613    ( 0.0000,  0.0000,  0.0000)
  65 H      4.599120    7.601152   20.068699    ( 0.0000,  0.0000,  0.0000)
  66 O      7.459616    2.576805   19.334414    ( 0.0000,  0.0000,  0.0000)
  67 O      4.057075    4.483018   19.588044    ( 0.0000,  0.0000,  0.0000)
  68 O      1.332099    0.416034   19.529892    ( 0.0000,  0.0000,  0.0000)
  69 O      5.354691    2.302980   20.592140    ( 0.0000,  0.0000,  0.0000)
  70 O      7.478266    7.029652   19.565906    ( 0.0000,  0.0000,  0.0000)
  71 O      4.058487    8.936287   19.584858    ( 0.0000,  0.0000,  0.0000)
  72 O      1.343490    4.855653   19.527573    ( 0.0000,  0.0000,  0.0000)
  73 O      5.101843    6.750957   20.446802    ( 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  16:26:18  +0.58   +inf  -318.311356    3             
iter:   2  16:26:52  -1.15  -1.12  -324.304384    38            
iter:   3  16:27:27  -1.30  -1.11  -298.912133    37            
iter:   4  16:28:01  -0.57  -1.21  -299.751419    36            
iter:   5  16:28:35  -1.92  -1.45  -290.742226    36            
iter:   6  16:29:10  -1.54  -1.54  -275.955238    35            
iter:   7  16:29:44  -1.54  -1.66  -285.025771    5             
iter:   8  16:30:19  -2.26  -1.50  -275.556428    34            
iter:   9  16:30:53  -2.45  -1.62  -273.057845    33            
iter:  10  16:31:28  -1.96  -1.74  -270.558957    4             
iter:  11  16:32:02  -1.17  -1.79  -294.689040    37            
iter:  12  16:32:37  -1.26  -1.47  -271.710937    33            
iter:  13  16:33:11  -2.25  -1.90  -271.699250    33            
iter:  14  16:33:46  -2.07  -2.01  -277.247250    35            
iter:  15  16:34:20  -2.21  -1.80  -274.150094    33            
iter:  16  16:34:55  -2.19  -1.86  -272.737169    4             
iter:  17  16:35:29  -2.65  -1.88  -271.069466    33            
iter:  18  16:36:04  -2.89  -2.03  -270.535217    4             
iter:  19  16:36:38  -4.68  -2.14  -270.567379    3             
iter:  20  16:37:13  -2.45  -2.12  -270.114259    33            
iter:  21  16:37:47  -3.04  -2.38  -270.029210    4             
iter:  22  16:38:22  -2.68  -2.53  -269.782881    4             
iter:  23  16:38:56  -4.03  -3.01  -269.784302    2             
iter:  24  16:39:31  -4.71  -3.00  -269.775497    3             
iter:  25  16:40:05  -5.58  -3.18  -269.774631    3             
iter:  26  16:40:40  -4.85  -3.23  -269.775439    4             
iter:  27  16:41:14  -5.60  -3.28  -269.773500    3             
iter:  28  16:41:49  -6.00  -3.42  -269.773310    3             
iter:  29  16:42:23  -5.12  -3.47  -269.774817    2             
iter:  30  16:42:58  -5.19  -3.42  -269.773779    3             
iter:  31  16:43:32  -5.70  -3.59  -269.773538    2             
iter:  32  16:44:07  -6.06  -3.62  -269.772932    3             
iter:  33  16:44:41  -5.75  -3.94  -269.773066    3             
iter:  34  16:45:16  -6.24  -3.95  -269.772951    3             
iter:  35  16:45:50  -7.20  -4.23  -269.772904    3             
iter:  36  16:46:25  -7.32  -4.44  -269.772907    2             
iter:  37  16:46:59  -7.21  -4.53  -269.772927    2             
iter:  38  16:47:34  -7.57  -4.62  -269.772937    2             

Converged after 38 iterations.

Dipole moment: (46.140219, -8.840091, 0.621839) |e|*Ang

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

Kinetic:       -620.779351
Potential:     +465.058295
External:        +0.000000
XC:            -124.721614
Entropy (-ST):   -0.521977
Local:          +10.930723
--------------------------
Free energy:   -270.033926
Extrapolated:  -269.772937

Dipole-layer corrected work functions: 4.813802, 3.174917 eV

Fermi level: -1.30154

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -1.58379    0.23597
  0   296     -1.56442    0.23317
  0   297     -1.40606    0.18497
  0   298     -1.02403    0.01467

  1   295     -1.62560    0.24058
  1   296     -1.60042    0.23802
  1   297     -1.52191    0.22515
  1   298     -1.39547    0.17974


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

Initializing position-dependent things.

Timing:                              incl.     excl.
-----------------------------------------------------------
Hamiltonian:                         2.705     0.010   0.0% |
 Atomic:                             0.209     0.012   0.0% |
  XC Correction:                     0.197     0.197   0.0% |
 Calculate atomic Hamiltonians:      1.728     1.728   0.1% |
 Communicate:                        0.000     0.000   0.0% |
 Initialize Hamiltonian:             0.002     0.002   0.0% |
 Poisson:                            0.129     0.129   0.0% |
 XC 3D grid:                         0.628     0.628   0.0% |
LCAO initialization:                46.227     0.161   0.0% |
 LCAO eigensolver:                   7.100     0.001   0.0% |
  Calculate projections:             0.046     0.046   0.0% |
  DenseAtomicCorrection:             0.054     0.054   0.0% |
  Distribute overlap matrix:         0.003     0.003   0.0% |
  Orbital Layouts:                   0.183     0.183   0.0% |
  Potential matrix:                  6.795     6.795   0.5% |
  Sum over cells:                    0.017     0.017   0.0% |
 LCAO to grid:                      36.435    36.435   2.7% ||
 Set positions (LCAO WFS):           2.532     0.629   0.0% |
  Basic WFS set positions:           0.002     0.002   0.0% |
  Basis functions set positions:     0.001     0.001   0.0% |
  P tci:                             1.408     1.408   0.1% |
  ST tci:                            0.327     0.327   0.0% |
  mktci:                             0.165     0.165   0.0% |
PWDescriptor:                        0.079     0.079   0.0% |
Redistribute:                        0.007     0.007   0.0% |
SCF-cycle:                        1307.361     0.085   0.0% |
 Davidson:                        1089.682   324.198  23.7% |--------|
  Apply H:                          90.680    88.531   6.5% |--|
   HMM T:                            2.148     2.148   0.2% |
  Subspace diag:                   174.294     0.008   0.0% |
   calc_h_matrix:                  118.720    27.329   2.0% ||
    Apply H:                        91.392    89.217   6.5% |--|
     HMM T:                          2.174     2.174   0.2% |
   diagonalize:                      2.104     2.104   0.2% |
   rotate_psi:                      53.462    53.462   3.9% |-|
  calc. matrices:                  364.107   184.627  13.5% |----|
   Apply H:                        179.480   175.249  12.8% |----|
    HMM T:                           4.231     4.231   0.3% |
  diagonalize:                      29.079    29.079   2.1% ||
  rotate_psi:                      107.325   107.325   7.8% |--|
 Density:                          115.100     0.001   0.0% |
  Atomic density matrices:           0.480     0.480   0.0% |
  Mix:                              65.817    65.817   4.8% |-|
  Multipole moments:                 0.047     0.047   0.0% |
  Pseudo density:                   48.754    48.752   3.6% ||
   Symmetrize density:               0.002     0.002   0.0% |
 Hamiltonian:                       99.377     0.356   0.0% |
  Atomic:                            9.107     1.795   0.1% |
   XC Correction:                    7.312     7.312   0.5% |
  Calculate atomic Hamiltonians:    63.219    63.219   4.6% |-|
  Communicate:                       0.007     0.007   0.0% |
  Poisson:                           2.573     2.573   0.2% |
  XC 3D grid:                       24.115    24.115   1.8% ||
 Orthonormalize:                     3.117     0.000   0.0% |
  calc_s_matrix:                     0.375     0.375   0.0% |
  inverse-cholesky:                  0.022     0.022   0.0% |
  projections:                       1.998     1.998   0.1% |
  rotate_psi_s:                      0.722     0.722   0.1% |
Set symmetry:                        0.001     0.001   0.0% |
Other:                              12.137    12.137   0.9% |
-----------------------------------------------------------
Total:                                      1368.518 100.0%

Date: Tue Jun 21 16:47:40 2022
