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

User:   hhkri@x162.nifl.fysik.dtu.dk
Date:   Tue Jun 21 12:20:06 2022
Arch:   x86_64
Pid:    12368
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: 233.12 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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 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H HH      O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | 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     1.164830    1.502229   14.199779    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446639    3.720526   14.195111    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733287    1.502430   14.209192    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016013    3.717600   14.202313    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.300751    4.476090   16.305210    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.985713    2.285019   16.407089    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729442    4.454078   16.334835    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.435612    2.251320   16.320674    ( 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     3.729719    5.935057   14.211065    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015500    8.173633   14.193611    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298643    5.943849   14.202610    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580687    8.177279   14.193304    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584083    6.707648   16.292121    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287640    8.943078   16.300296    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.011945    6.708385   16.287061    ( 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     6.282379    1.504296   14.217177    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579759    3.719339   14.192315    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147495    4.477616   16.271305    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.576369    2.248476   16.289668    ( 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     1.160995    5.948854   14.190655    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444707    8.174047   14.188300    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724883    8.926605   16.280025    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438703    6.698621   16.287061    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154030    8.928391   16.279173    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295110    1.223250   20.081826    ( 0.0000,  0.0000,  0.0000)
  49 H      7.210721    2.099801   19.045491    ( 0.0000,  0.0000,  0.0000)
  50 H      5.880762    2.076485   20.833851    ( 0.0000,  0.0000,  0.0000)
  51 H      3.038907    4.045041   19.513674    ( 0.0000,  0.0000,  0.0000)
  52 H      4.103192    3.588609   18.026444    ( 0.0000,  0.0000,  0.0000)
  53 H      0.821155    3.526177   20.035935    ( 0.0000,  0.0000,  0.0000)
  54 H      1.035961    4.695647   19.016726    ( 0.0000,  0.0000,  0.0000)
  55 H      4.527133    1.251331   20.740330    ( 0.0000,  0.0000,  0.0000)
  56 H      4.386607    3.156197   19.959708    ( 0.0000,  0.0000,  0.0000)
  57 H      0.440152    5.752467   20.813835    ( 0.0000,  0.0000,  0.0000)
  58 H      6.696763    6.438979   20.951615    ( 0.0000,  0.0000,  0.0000)
  59 H      2.822464    8.649430   20.066569    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001931    8.730411   19.024675    ( 0.0000,  0.0000,  0.0000)
  61 H      0.615470    7.811318   20.431646    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969342    8.439340   18.998404    ( 0.0000,  0.0000,  0.0000)
  63 H      4.677884    5.509261   20.223021    ( 0.0000,  0.0000,  0.0000)
  64 H      4.532850    7.053552   20.535199    ( 0.0000,  0.0000,  0.0000)
  65 O      7.506567    2.113932   19.993887    ( 0.0000,  0.0000,  0.0000)
  66 O      4.025367    3.903269   19.253062    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091806    8.636143   19.963678    ( 0.0000,  0.0000,  0.0000)
  68 O      4.893764    2.154407   21.001991    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.018140    6.600551   21.060738    ( 0.0000,  0.0000,  0.0000)
  70 O      3.838115    8.674575   20.001251    ( 0.0000,  0.0000,  0.0000)
  71 O      1.344493    4.390545   19.911267    ( 0.0000,  0.0000,  0.0000)
  72 O      4.996643    6.218844   20.833085    ( 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  12:21:31  +0.57   +inf  -315.750316    2             
iter:   2  12:22:05  -1.17  -1.12  -319.967746    38            
iter:   3  12:22:39  -1.12  -1.11  -303.401773    36            
iter:   4  12:23:13  -0.36  -1.17  -324.851316    34            
iter:   5  12:23:47  -2.31  -1.30  -300.001444    32            
iter:   6  12:24:21  -1.31  -1.43  -276.866648    37            
iter:   7  12:24:55  -1.46  -1.59  -273.333346    36            
iter:   8  12:25:29  -2.66  -1.56  -271.021491    34            
iter:   9  12:26:03  -2.54  -1.64  -269.484830    3             
iter:  10  12:26:37  -0.65  -1.72  -297.049800    35            
iter:  11  12:27:11  -1.60  -1.33  -273.736388    37            
iter:  12  12:27:45  -1.67  -1.65  -270.829931    35            
iter:  13  12:28:19  -2.05  -1.92  -268.078656    4             
iter:  14  12:28:53  -2.18  -2.17  -268.239721    37            
iter:  15  12:29:28  -2.22  -1.95  -266.738501    4             
iter:  16  12:30:02  -3.36  -2.34  -266.590034    3             
iter:  17  12:30:36  -3.26  -2.40  -266.512184    4             
iter:  18  12:31:10  -2.95  -2.52  -266.252474    35            
iter:  19  12:31:44  -4.04  -2.61  -266.239649    4             
iter:  20  12:32:18  -3.28  -2.63  -266.230297    4             
iter:  21  12:32:52  -3.69  -2.82  -266.205745    30            
iter:  22  12:33:26  -4.11  -2.95  -266.207615    4             
iter:  23  12:34:00  -3.99  -2.90  -266.207752    4             
iter:  24  12:34:34  -4.63  -3.06  -266.196616    4             
iter:  25  12:35:08  -4.88  -3.32  -266.197203    3             
iter:  26  12:35:42  -5.01  -3.42  -266.194246    3             
iter:  27  12:36:16  -5.94  -3.70  -266.194056    2             
iter:  28  12:36:50  -5.70  -3.75  -266.194369    3             
iter:  29  12:37:24  -5.77  -3.92  -266.194098    3             
iter:  30  12:37:58  -6.28  -4.06  -266.194050    3             
iter:  31  12:38:32  -6.48  -3.92  -266.193934    3             
iter:  32  12:39:06  -6.92  -4.21  -266.193874    3             
iter:  33  12:39:40  -6.35  -4.27  -266.193770    3             
iter:  34  12:40:14  -7.54  -4.27  -266.193778    2             

Converged after 34 iterations.

Dipole moment: (36.069651, 24.638845, -0.305272) |e|*Ang

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

Kinetic:       -619.909153
Potential:     +464.547175
External:        +0.000000
XC:            -121.486550
Entropy (-ST):   -0.550459
Local:          +10.929979
--------------------------
Free energy:   -266.469008
Extrapolated:  -266.193778

Dipole-layer corrected work functions: 4.814056, 5.618616 eV

Fermi level: -2.81577

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.08123    0.23357
  0   295     -3.01391    0.21971
  0   296     -2.98603    0.21147
  0   297     -2.85063    0.14657

  1   294     -3.14259    0.24083
  1   295     -3.09453    0.23550
  1   296     -3.05419    0.22890
  1   297     -2.93005    0.18955


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

Initializing position-dependent things.

Timing:                              incl.     excl.
-----------------------------------------------------------
Hamiltonian:                         2.598     0.014   0.0% |
 Atomic:                             0.208     0.009   0.0% |
  XC Correction:                     0.199     0.199   0.0% |
 Calculate atomic Hamiltonians:      1.606     1.606   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:                         0.640     0.640   0.1% |
LCAO initialization:                45.653     0.164   0.0% |
 LCAO eigensolver:                   6.983     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:                   0.184     0.184   0.0% |
  Potential matrix:                  6.676     6.676   0.5% |
  Sum over cells:                    0.018     0.018   0.0% |
 LCAO to grid:                      35.968    35.968   3.0% ||
 Set positions (LCAO WFS):           2.537     0.626   0.1% |
  Basic WFS set positions:           0.003     0.003   0.0% |
  Basis functions set positions:     0.000     0.000   0.0% |
  P tci:                             1.410     1.410   0.1% |
  ST tci:                            0.324     0.324   0.0% |
  mktci:                             0.174     0.174   0.0% |
PWDescriptor:                        0.084     0.084   0.0% |
Redistribute:                        0.008     0.008   0.0% |
SCF-cycle:                        1153.812     0.085   0.0% |
 Davidson:                         965.489   288.670  23.8% |---------|
  Apply H:                          81.212    79.335   6.5% |--|
   HMM T:                            1.877     1.877   0.2% |
  Subspace diag:                   153.223     0.007   0.0% |
   calc_h_matrix:                  106.186    24.350   2.0% ||
    Apply H:                        81.836    79.936   6.6% |--|
     HMM T:                          1.900     1.900   0.2% |
   diagonalize:                      1.919     1.919   0.2% |
   rotate_psi:                      45.110    45.110   3.7% ||
  calc. matrices:                  325.990   164.895  13.6% |----|
   Apply H:                        161.095   157.381  13.0% |----|
    HMM T:                           3.714     3.714   0.3% |
  diagonalize:                      26.041    26.041   2.1% ||
  rotate_psi:                       90.353    90.353   7.4% |--|
 Density:                           99.970     0.001   0.0% |
  Atomic density matrices:           0.447     0.447   0.0% |
  Mix:                              55.796    55.796   4.6% |-|
  Multipole moments:                 0.045     0.045   0.0% |
  Pseudo density:                   43.682    43.680   3.6% ||
   Symmetrize density:               0.002     0.002   0.0% |
 Hamiltonian:                       85.193     0.343   0.0% |
  Atomic:                            7.166     0.532   0.0% |
   XC Correction:                    6.634     6.634   0.5% |
  Calculate atomic Hamiltonians:    53.671    53.671   4.4% |-|
  Communicate:                       0.007     0.007   0.0% |
  Poisson:                           2.371     2.371   0.2% |
  XC 3D grid:                       21.635    21.635   1.8% ||
 Orthonormalize:                     3.075     0.000   0.0% |
  calc_s_matrix:                     0.373     0.373   0.0% |
  inverse-cholesky:                  0.021     0.021   0.0% |
  projections:                       1.994     1.994   0.2% |
  rotate_psi_s:                      0.686     0.686   0.1% |
Set symmetry:                        0.001     0.001   0.0% |
Other:                              12.000    12.000   1.0% |
-----------------------------------------------------------
Total:                                      1214.156 100.0%

Date: Tue Jun 21 12:40:20 2022
