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

User:   hhkri@x168.nifl.fysik.dtu.dk
Date:   Sat Aug 28 14:17:00 2021
Arch:   x86_64
Pid:    17455
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: 235.35 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|    H  OO       H |  
 |   H|O      H    H     |  
 | H  |H Cu   HCu    Ou  |  
 |  O | H  Ou    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     1.139409    1.483485   14.205604    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443123    3.693053   14.175025    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739982    1.482274   14.199659    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009678    3.698296   14.177050    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.280754    4.443759   16.325698    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991006    2.203414   16.328279    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.697691    4.446576   16.251248    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431952    2.204535   16.277564    ( 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     3.729637    5.932267   14.188865    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013952    8.151656   14.184763    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293746    5.908995   14.204616    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578866    8.153768   14.176453    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579419    6.655172   16.262708    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288699    8.855574   16.284983    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.004223    6.658150   16.296934    ( 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     6.298178    1.468763   14.193476    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579488    3.696533   14.183849    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164428    4.448617   16.236640    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580285    2.204650   16.354802    ( 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     1.158041    5.930537   14.176514    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441123    8.149329   14.174627    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718978    8.885167   16.258340    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433543    6.670568   16.287906    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145093    8.880253   16.254092    ( 0.0000,  0.0000,  0.0000)
  48 H      0.441414    1.716530   19.833883    ( 0.0000,  0.0000,  0.0000)
  49 H      6.256386    2.962132   17.213760    ( 0.0000,  0.0000,  0.0000)
  50 H      6.741020    2.481154   20.044168    ( 0.0000,  0.0000,  0.0000)
  51 H      3.000067    4.638408   19.675213    ( 0.0000,  0.0000,  0.0000)
  52 H      4.175331    4.606104   18.595147    ( 0.0000,  0.0000,  0.0000)
  53 H      0.766469    3.796028   19.696346    ( 0.0000,  0.0000,  0.0000)
  54 H      1.362942    4.723603   18.544556    ( 0.0000,  0.0000,  0.0000)
  55 H      4.746099    1.541213   20.265663    ( 0.0000,  0.0000,  0.0000)
  56 H      4.694236    3.121114   20.284539    ( 0.0000,  0.0000,  0.0000)
  57 H      0.369852    6.010399   19.679829    ( 0.0000,  0.0000,  0.0000)
  58 H      7.363356    6.912479   18.577622    ( 0.0000,  0.0000,  0.0000)
  59 H      6.109282    6.782781   20.152611    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030644    8.942353   19.645914    ( 0.0000,  0.0000,  0.0000)
  61 H      4.221100    8.954649   18.582271    ( 0.0000,  0.0000,  0.0000)
  62 H      0.829423    8.271785   19.713035    ( 0.0000,  0.0000,  0.0000)
  63 H      1.306516    9.235069   18.572355    ( 0.0000,  0.0000,  0.0000)
  64 H      4.640435    5.919524   20.101924    ( 0.0000,  0.0000,  0.0000)
  65 H      4.644410    7.644668   20.099100    ( 0.0000,  0.0000,  0.0000)
  66 O      7.668018    2.562343   19.617094    ( 0.0000,  0.0000,  0.0000)
  67 O      4.022676    4.649381   19.586184    ( 0.0000,  0.0000,  0.0000)
  68 O      1.372490    0.209141   19.568274    ( 0.0000,  0.0000,  0.0000)
  69 O      5.197540    2.342127   20.651375    ( 0.0000,  0.0000,  0.0000)
  70 O      7.514421    6.870419   19.573927    ( 0.0000,  0.0000,  0.0000)
  71 O      4.053465    8.915053   19.572877    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328254    4.687068   19.548175    ( 0.0000,  0.0000,  0.0000)
  73 O      5.115136    6.780129   20.492060    ( 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  14:18:28  +0.58   +inf  -320.161248    3             
iter:   2  14:19:03  -1.19  -1.12  -323.044676    38            
iter:   3  14:19:38  -1.15  -1.12  -307.319410    38            
iter:   4  14:20:13  -0.36  -1.17  -323.160332    37            
iter:   5  14:20:48  -2.38  -1.34  -304.163238    31            
iter:   6  14:21:22  -1.43  -1.43  -284.407064    35            
iter:   7  14:21:57  -1.44  -1.58  -275.466075    35            
iter:   8  14:22:32  -2.95  -1.61  -274.524794    3             
iter:   9  14:23:07  -1.66  -1.65  -271.933608    33            
iter:  10  14:23:42  -1.09  -1.83  -291.772630    3             
iter:  11  14:24:17  -1.86  -1.42  -275.092396    35            
iter:  12  14:24:52  -1.88  -1.77  -272.802193    4             
iter:  13  14:25:27  -1.87  -2.00  -271.850285    4             
iter:  14  14:26:02  -2.30  -2.06  -270.697383    35            
iter:  15  14:26:37  -3.25  -2.41  -270.641778    4             
iter:  16  14:27:11  -3.29  -2.43  -270.511058    2             
iter:  17  14:27:46  -2.87  -2.52  -270.583680    3             
iter:  18  14:28:21  -3.59  -2.45  -270.459331    3             
iter:  19  14:28:56  -4.06  -2.76  -270.441723    3             
iter:  20  14:29:31  -3.61  -2.94  -270.455736    3             
iter:  21  14:30:06  -3.66  -2.89  -270.451314    3             
iter:  22  14:30:41  -4.45  -2.94  -270.433275    3             
iter:  23  14:31:16  -4.42  -3.30  -270.434327    3             
iter:  24  14:31:51  -4.57  -3.28  -270.433296    3             
iter:  25  14:32:26  -5.53  -3.59  -270.431851    3             
iter:  26  14:33:01  -5.22  -3.73  -270.432309    2             
iter:  27  14:33:36  -5.13  -3.57  -270.431618    3             
iter:  28  14:34:11  -5.72  -3.69  -270.431214    3             
iter:  29  14:34:46  -6.58  -3.96  -270.431147    2             
iter:  30  14:35:21  -5.73  -4.17  -270.431611    2             
iter:  31  14:35:56  -5.52  -3.76  -270.431225    3             
iter:  32  14:36:31  -6.81  -3.97  -270.431101    3             
iter:  33  14:37:06  -7.17  -4.53  -270.431104    2             
iter:  34  14:37:41  -6.90  -4.68  -270.431122    2             
iter:  35  14:38:15  -7.45  -4.57  -270.431088    2             

Converged after 35 iterations.

Dipole moment: (39.466703, -10.983134, 0.077508) |e|*Ang

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

Kinetic:       -607.864711
Potential:     +454.974405
External:        +0.000000
XC:            -128.231053
Entropy (-ST):   -0.517190
Local:          +10.948865
--------------------------
Free energy:   -270.689683
Extrapolated:  -270.431088

Dipole-layer corrected work functions: 4.810179, 4.605902 eV

Fermi level: -2.19894

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45975    0.23284
  0   296     -2.42127    0.22558
  0   297     -2.28786    0.17718
  0   298     -1.96882    0.02276

  1   295     -2.52740    0.24097
  1   296     -2.47666    0.23536
  1   297     -2.36479    0.21001
  1   298     -2.30232    0.18441


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

Initializing position-dependent things.

Timing:                              incl.     excl.
-----------------------------------------------------------
Hamiltonian:                         2.744     0.010   0.0% |
 Atomic:                             0.252     0.056   0.0% |
  XC Correction:                     0.196     0.196   0.0% |
 Calculate atomic Hamiltonians:      1.725     1.725   0.1% |
 Communicate:                        0.000     0.000   0.0% |
 Initialize Hamiltonian:             0.001     0.001   0.0% |
 Poisson:                            0.126     0.126   0.0% |
 XC 3D grid:                         0.631     0.631   0.0% |
LCAO initialization:                46.401     0.162   0.0% |
 LCAO eigensolver:                   7.109     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:                   0.181     0.181   0.0% |
  Potential matrix:                  6.804     6.804   0.5% |
  Sum over cells:                    0.019     0.019   0.0% |
 LCAO to grid:                      36.604    36.604   2.9% ||
 Set positions (LCAO WFS):           2.527     0.622   0.0% |
  Basic WFS set positions:           0.002     0.002   0.0% |
  Basis functions set positions:     0.000     0.000   0.0% |
  P tci:                             1.418     1.418   0.1% |
  ST tci:                            0.324     0.324   0.0% |
  mktci:                             0.161     0.161   0.0% |
PWDescriptor:                        0.103     0.103   0.0% |
Redistribute:                        0.007     0.007   0.0% |
SCF-cycle:                        1219.566     0.069   0.0% |
 Davidson:                        1018.752   303.762  23.7% |--------|
  Apply H:                          84.522    82.550   6.4% |--|
   HMM T:                            1.972     1.972   0.2% |
  Subspace diag:                   162.794     0.007   0.0% |
   calc_h_matrix:                  110.402    25.177   2.0% ||
    Apply H:                        85.225    83.227   6.5% |--|
     HMM T:                          1.998     1.998   0.2% |
   diagonalize:                      1.926     1.926   0.2% |
   rotate_psi:                      50.458    50.458   3.9% |-|
  calc. matrices:                  340.093   172.848  13.5% |----|
   Apply H:                        167.245   163.368  12.8% |----|
    HMM T:                           3.878     3.878   0.3% |
  diagonalize:                      26.844    26.844   2.1% ||
  rotate_psi:                      100.738   100.738   7.9% |--|
 Density:                          106.960     0.001   0.0% |
  Atomic density matrices:           0.444     0.444   0.0% |
  Mix:                              60.681    60.681   4.7% |-|
  Multipole moments:                 0.044     0.044   0.0% |
  Pseudo density:                   45.789    45.787   3.6% ||
   Symmetrize density:               0.001     0.001   0.0% |
 Hamiltonian:                       90.577     0.366   0.0% |
  Atomic:                            7.752     1.075   0.1% |
   XC Correction:                    6.677     6.677   0.5% |
  Calculate atomic Hamiltonians:    58.105    58.105   4.5% |-|
  Communicate:                       0.007     0.007   0.0% |
  Poisson:                           2.403     2.403   0.2% |
  XC 3D grid:                       21.943    21.943   1.7% ||
 Orthonormalize:                     3.207     0.000   0.0% |
  calc_s_matrix:                     0.385     0.385   0.0% |
  inverse-cholesky:                  0.022     0.022   0.0% |
  projections:                       2.054     2.054   0.2% |
  rotate_psi_s:                      0.745     0.745   0.1% |
Set symmetry:                        0.001     0.001   0.0% |
Other:                              12.146    12.146   0.9% |
-----------------------------------------------------------
Total:                                      1280.969 100.0%

Date: Sat Aug 28 14:38:21 2021
