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

User:   hhkri@x191.nifl.fysik.dtu.dk
Date:   Tue Jun 21 16:25:45 2022
Arch:   x86_64
Pid:    29042
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: 232.62 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       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    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     1.158904    1.466134   14.197517    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448109    3.680858   14.183815    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749086    1.465338   14.197515    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030198    3.681329   14.206584    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335832    4.347042   16.398452    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030185    2.169484   16.335981    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736557    4.410337   16.267483    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473552    2.173932   16.283572    ( 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     3.737431    5.915164   14.192259    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021365    8.130995   14.191405    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303754    5.887091   14.218562    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584496    8.139551   14.182578    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593175    6.628064   16.274418    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.301201    8.831329   16.295192    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029217    6.613751   16.307970    ( 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     6.304562    1.454087   14.194525    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588661    3.686608   14.178546    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181813    4.410566   16.257721    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611882    2.159894   16.296724    ( 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     1.163989    5.913013   14.187219    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452714    8.133599   14.177846    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735668    8.851331   16.270413    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449902    6.633104   16.294093    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167053    8.847187   16.253818    ( 0.0000,  0.0000,  0.0000)
  48 H      0.372651    1.837745   19.634170    ( 0.0000,  0.0000,  0.0000)
  49 H      6.997274    2.950389   17.541600    ( 0.0000,  0.0000,  0.0000)
  50 H      6.662461    2.518824   20.002718    ( 0.0000,  0.0000,  0.0000)
  51 H      3.019337    4.585591   19.660035    ( 0.0000,  0.0000,  0.0000)
  52 H      4.195217    4.436784   18.593296    ( 0.0000,  0.0000,  0.0000)
  53 H      0.747801    3.987018   19.644589    ( 0.0000,  0.0000,  0.0000)
  54 H      1.392590    4.928373   18.531049    ( 0.0000,  0.0000,  0.0000)
  55 H      4.788378    1.483761   20.285743    ( 0.0000,  0.0000,  0.0000)
  56 H      4.695894    3.062160   20.318960    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364740    6.175052   19.671862    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355192    7.074819   18.570037    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095126    6.814391   20.111913    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029797    9.006732   19.664955    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198562    8.950333   18.581897    ( 0.0000,  0.0000,  0.0000)
  62 H      0.806472    8.466563   19.703605    ( 0.0000,  0.0000,  0.0000)
  63 H      1.380195    9.323943   18.525887    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663933    5.876962   20.067280    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594923    7.604488   20.074131    ( 0.0000,  0.0000,  0.0000)
  66 O      7.584637    2.701767   19.584133    ( 0.0000,  0.0000,  0.0000)
  67 O      4.035603    4.520642   19.582088    ( 0.0000,  0.0000,  0.0000)
  68 O      1.368814    0.384116   19.532901    ( 0.0000,  0.0000,  0.0000)
  69 O      5.228124    2.292053   20.667503    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490047    7.019802   19.569433    ( 0.0000,  0.0000,  0.0000)
  71 O      4.043723    8.901091   19.575341    ( 0.0000,  0.0000,  0.0000)
  72 O      1.331112    4.852643   19.532562    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097573    6.750594   20.452212    ( 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  16:27:13  +0.58   +inf  -319.692557    3             
iter:   2  16:27:47  -1.19  -1.12  -322.857424    38            
iter:   3  16:28:22  -1.16  -1.12  -306.288162    39            
iter:   4  16:28:57  -0.37  -1.17  -323.117276    32            
iter:   5  16:29:31  -2.46  -1.34  -305.372390    33            
iter:   6  16:30:06  -1.45  -1.42  -285.522532    34            
iter:   7  16:30:41  -1.57  -1.56  -274.480642    36            
iter:   8  16:31:16  -2.54  -1.66  -274.707585    4             
iter:   9  16:31:50  -3.06  -1.64  -273.532550    32            
iter:  10  16:32:25  -1.38  -1.69  -277.017350    36            
iter:  11  16:33:00  -1.35  -1.58  -273.000805    37            
iter:  12  16:33:35  -2.86  -2.08  -271.438315    4             
iter:  13  16:34:09  -2.42  -2.10  -270.360404    32            
iter:  14  16:34:44  -2.22  -2.24  -270.311806    35            
iter:  15  16:35:19  -3.71  -2.36  -270.187519    4             
iter:  16  16:35:54  -3.29  -2.45  -270.123193    3             
iter:  17  16:36:28  -3.59  -2.50  -270.046410    3             
iter:  18  16:37:03  -3.44  -2.72  -270.065830    4             
iter:  19  16:37:38  -4.45  -2.77  -270.036164    3             
iter:  20  16:38:12  -3.22  -2.82  -270.023249    4             
iter:  21  16:38:47  -4.50  -3.02  -270.006728    3             
iter:  22  16:39:22  -3.76  -3.08  -270.018448    3             
iter:  23  16:39:57  -4.72  -3.04  -270.006839    3             
iter:  24  16:40:31  -4.85  -3.21  -270.003839    3             
iter:  25  16:41:06  -5.47  -3.24  -270.003549    3             
iter:  26  16:41:41  -5.38  -3.30  -270.003850    3             
iter:  27  16:42:16  -5.70  -3.45  -270.003220    3             
iter:  28  16:42:50  -5.86  -3.56  -270.003153    3             
iter:  29  16:43:25  -5.65  -3.71  -270.003415    3             
iter:  30  16:44:00  -6.35  -3.95  -270.003049    3             
iter:  31  16:44:34  -6.03  -4.05  -270.002883    3             
iter:  32  16:45:09  -6.74  -4.19  -270.002928    2             
iter:  33  16:45:44  -7.32  -4.31  -270.002919    2             
iter:  34  16:46:19  -7.70  -4.50  -270.002917    2             

Converged after 34 iterations.

Dipole moment: (42.659825, -3.654583, 0.063824) |e|*Ang

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

Kinetic:       -611.864182
Potential:     +458.198301
External:        +0.000000
XC:            -127.092803
Entropy (-ST):   -0.520630
Local:          +11.016082
--------------------------
Free energy:   -270.263232
Extrapolated:  -270.002917

Dipole-layer corrected work functions: 4.811858, 4.643647 eV

Fermi level: -2.22160

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.48215    0.23280
  0   296     -2.45105    0.22711
  0   297     -2.30492    0.17426
  0   298     -1.97269    0.01916

  1   295     -2.55662    0.24153
  1   296     -2.50724    0.23641
  1   297     -2.40294    0.21494
  1   298     -2.32257    0.18324


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

Initializing position-dependent things.

Timing:                              incl.     excl.
-----------------------------------------------------------
Hamiltonian:                         2.650     0.008   0.0% |
 Atomic:                             0.209     0.014   0.0% |
  XC Correction:                     0.195     0.195   0.0% |
 Calculate atomic Hamiltonians:      1.670     1.670   0.1% |
 Communicate:                        0.000     0.000   0.0% |
 Initialize Hamiltonian:             0.002     0.002   0.0% |
 Poisson:                            0.132     0.132   0.0% |
 XC 3D grid:                         0.627     0.627   0.1% |
LCAO initialization:                46.196     0.162   0.0% |
 LCAO eigensolver:                   7.127     0.001   0.0% |
  Calculate projections:             0.046     0.046   0.0% |
  DenseAtomicCorrection:             0.055     0.055   0.0% |
  Distribute overlap matrix:         0.003     0.003   0.0% |
  Orbital Layouts:                   0.194     0.194   0.0% |
  Potential matrix:                  6.811     6.811   0.5% |
  Sum over cells:                    0.017     0.017   0.0% |
 LCAO to grid:                      36.368    36.368   2.9% ||
 Set positions (LCAO WFS):           2.538     0.625   0.1% |
  Basic WFS set positions:           0.003     0.003   0.0% |
  Basis functions set positions:     0.001     0.001   0.0% |
  P tci:                             1.421     1.421   0.1% |
  ST tci:                            0.323     0.323   0.0% |
  mktci:                             0.166     0.166   0.0% |
PWDescriptor:                        0.079     0.079   0.0% |
Redistribute:                        0.008     0.008   0.0% |
SCF-cycle:                        1177.915    13.080   1.1% |
 Davidson:                         968.957   288.367  23.3% |--------|
  Apply H:                          80.822    79.073   6.4% |--|
   HMM T:                            1.749     1.749   0.1% |
  Subspace diag:                   154.236     0.008   0.0% |
   calc_h_matrix:                  104.973    24.400   2.0% ||
    Apply H:                        80.573    78.759   6.4% |--|
     HMM T:                          1.814     1.814   0.1% |
   diagonalize:                      1.844     1.844   0.1% |
   rotate_psi:                      47.411    47.411   3.8% |-|
  calc. matrices:                  324.844   163.924  13.2% |----|
   Apply H:                        160.920   157.395  12.7% |----|
    HMM T:                           3.525     3.525   0.3% |
  diagonalize:                      25.543    25.543   2.1% ||
  rotate_psi:                       95.145    95.145   7.7% |--|
 Density:                          104.418     0.001   0.0% |
  Atomic density matrices:           0.435     0.435   0.0% |
  Mix:                              58.975    58.975   4.8% |-|
  Multipole moments:                 0.045     0.045   0.0% |
  Pseudo density:                   44.962    44.961   3.6% ||
   Symmetrize density:               0.001     0.001   0.0% |
 Hamiltonian:                       88.341     0.342   0.0% |
  Atomic:                            7.951     1.442   0.1% |
   XC Correction:                    6.509     6.509   0.5% |
  Calculate atomic Hamiltonians:    56.267    56.267   4.5% |-|
  Communicate:                       0.008     0.008   0.0% |
  Poisson:                           2.347     2.347   0.2% |
  XC 3D grid:                       21.426    21.426   1.7% ||
 Orthonormalize:                     3.119     0.000   0.0% |
  calc_s_matrix:                     0.378     0.378   0.0% |
  inverse-cholesky:                  0.028     0.028   0.0% |
  projections:                       1.991     1.991   0.2% |
  rotate_psi_s:                      0.722     0.722   0.1% |
Set symmetry:                        0.001     0.001   0.0% |
Other:                              12.251    12.251   1.0% |
-----------------------------------------------------------
Total:                                      1239.100 100.0%

Date: Tue Jun 21 16:46:24 2022
