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

User:   hhkri@x181.nifl.fysik.dtu.dk
Date:   Tue Jun 21 16:25:55 2022
Arch:   x86_64
Pid:    9580
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: 232.59 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    OCu |  
 |   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     1.163899    1.465064   14.198688    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453407    3.678627   14.179892    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760340    1.466733   14.202414    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029789    3.679989   14.197980    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332163    4.379509   16.370575    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.060083    2.181468   16.358415    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737219    4.411828   16.260989    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.487481    2.173716   16.280516    ( 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     3.740668    5.913740   14.191033    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025045    8.130572   14.187737    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306052    5.885971   14.216893    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588848    8.138068   14.178977    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601115    6.627569   16.270651    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310236    8.826582   16.289642    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032028    6.616577   16.303346    ( 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     6.309218    1.452592   14.194453    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593655    3.684403   14.177642    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195384    4.415929   16.246459    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.636765    2.158647   16.307685    ( 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     1.167260    5.914014   14.183425    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457218    8.133015   14.175914    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747737    8.855422   16.266612    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457014    6.637478   16.291029    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174838    8.846874   16.252116    ( 0.0000,  0.0000,  0.0000)
  48 H      0.406596    1.862020   19.699314    ( 0.0000,  0.0000,  0.0000)
  49 H      6.684227    3.010226   17.358278    ( 0.0000,  0.0000,  0.0000)
  50 H      6.700281    2.553192   20.032642    ( 0.0000,  0.0000,  0.0000)
  51 H      3.010299    4.601429   19.659160    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190434    4.444671   18.596494    ( 0.0000,  0.0000,  0.0000)
  53 H      0.746647    3.982205   19.662549    ( 0.0000,  0.0000,  0.0000)
  54 H      1.382590    4.919862   18.535847    ( 0.0000,  0.0000,  0.0000)
  55 H      4.780191    1.488590   20.287304    ( 0.0000,  0.0000,  0.0000)
  56 H      4.676838    3.064584   20.320275    ( 0.0000,  0.0000,  0.0000)
  57 H      0.369904    6.172909   19.673638    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356705    7.072972   18.573677    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095664    6.813736   20.117623    ( 0.0000,  0.0000,  0.0000)
  60 H      3.026647    9.000005   19.661067    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199937    8.946968   18.582493    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809337    8.464182   19.707351    ( 0.0000,  0.0000,  0.0000)
  63 H      1.364742    9.341651   18.535408    ( 0.0000,  0.0000,  0.0000)
  64 H      4.662467    5.877619   20.070048    ( 0.0000,  0.0000,  0.0000)
  65 H      4.596225    7.605626   20.076474    ( 0.0000,  0.0000,  0.0000)
  66 O      7.617690    2.720946   19.606254    ( 0.0000,  0.0000,  0.0000)
  67 O      4.028146    4.531741   19.583353    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371996    0.382811   19.541015    ( 0.0000,  0.0000,  0.0000)
  69 O      5.213272    2.299703   20.671298    ( 0.0000,  0.0000,  0.0000)
  70 O      7.493789    7.018991   19.571899    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041940    8.897384   19.574732    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329940    4.855494   19.537650    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098171    6.751177   20.455272    ( 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  16:27:23  +0.58   +inf  -319.979575    3             
iter:   2  16:27:58  -1.19  -1.12  -322.976438    37            
iter:   3  16:28:33  -1.15  -1.12  -307.184455    38            
iter:   4  16:29:08  -0.36  -1.17  -324.116578    37            
iter:   5  16:29:43  -2.43  -1.33  -305.787367    34            
iter:   6  16:30:18  -1.42  -1.42  -285.379892    35            
iter:   7  16:30:53  -1.46  -1.56  -274.890301    36            
iter:   8  16:31:27  -2.83  -1.63  -274.627498    4             
iter:   9  16:32:02  -1.52  -1.64  -273.286605    36            
iter:  10  16:32:37  -1.10  -1.73  -290.803547    37            
iter:  11  16:33:12  -2.49  -1.46  -280.927384    3             
iter:  12  16:33:47  -1.52  -1.59  -277.140610    36            
iter:  13  16:34:22  -1.73  -1.79  -271.498541    4             
iter:  14  16:34:57  -2.01  -2.18  -270.802352    35            
iter:  15  16:35:32  -2.98  -2.18  -270.417685    3             
iter:  16  16:36:07  -3.09  -2.47  -270.544678    4             
iter:  17  16:36:42  -2.69  -2.43  -270.640972    4             
iter:  18  16:37:17  -2.87  -2.28  -270.335139    4             
iter:  19  16:37:51  -4.07  -2.83  -270.290753    3             
iter:  20  16:38:26  -3.41  -2.86  -270.274895    3             
iter:  21  16:39:01  -3.79  -2.97  -270.278647    4             
iter:  22  16:39:36  -4.20  -2.94  -270.265344    3             
iter:  23  16:40:11  -4.70  -3.40  -270.269035    3             
iter:  24  16:40:46  -4.39  -3.14  -270.267229    3             
iter:  25  16:41:21  -4.96  -3.28  -270.264235    3             
iter:  26  16:41:56  -4.74  -3.51  -270.266950    3             
iter:  27  16:42:31  -5.07  -3.26  -270.263222    3             
iter:  28  16:43:06  -5.33  -3.85  -270.263785    3             
iter:  29  16:43:41  -5.32  -3.67  -270.263526    3             
iter:  30  16:44:16  -5.89  -3.81  -270.263215    3             
iter:  31  16:44:51  -6.60  -4.20  -270.263141    2             
iter:  32  16:45:26  -6.94  -4.28  -270.263123    3             
iter:  33  16:46:01  -7.17  -4.59  -270.263105    2             
iter:  34  16:46:35  -7.03  -4.56  -270.263131    3             
iter:  35  16:47:10  -7.66  -4.46  -270.263153    2             

Converged after 35 iterations.

Dipole moment: (39.768388, -3.131155, 0.044573) |e|*Ang

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

Kinetic:       -610.245773
Potential:     +456.883224
External:        +0.000000
XC:            -127.616465
Entropy (-ST):   -0.519190
Local:          +10.975457
--------------------------
Free energy:   -270.522748
Extrapolated:  -270.263153

Dipole-layer corrected work functions: 4.806274, 4.688800 eV

Fermi level: -2.24935

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.50726    0.23238
  0   296     -2.47601    0.22652
  0   297     -2.33316    0.17452
  0   298     -2.00892    0.02071

  1   295     -2.58387    0.24149
  1   296     -2.53048    0.23582
  1   297     -2.42770    0.21403
  1   298     -2.35391    0.18498


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

Initializing position-dependent things.

Timing:                              incl.     excl.
-----------------------------------------------------------
Hamiltonian:                         2.682     0.013   0.0% |
 Atomic:                             0.209     0.013   0.0% |
  XC Correction:                     0.196     0.196   0.0% |
 Calculate atomic Hamiltonians:      1.699     1.699   0.1% |
 Communicate:                        0.000     0.000   0.0% |
 Initialize Hamiltonian:             0.001     0.001   0.0% |
 Poisson:                            0.132     0.132   0.0% |
 XC 3D grid:                         0.627     0.627   0.0% |
LCAO initialization:                46.618     0.161   0.0% |
 LCAO eigensolver:                   7.134     0.001   0.0% |
  Calculate projections:             0.046     0.046   0.0% |
  DenseAtomicCorrection:             0.057     0.057   0.0% |
  Distribute overlap matrix:         0.003     0.003   0.0% |
  Orbital Layouts:                   0.192     0.192   0.0% |
  Potential matrix:                  6.818     6.818   0.5% |
  Sum over cells:                    0.017     0.017   0.0% |
 LCAO to grid:                      36.736    36.736   2.9% ||
 Set positions (LCAO WFS):           2.587     0.632   0.0% |
  Basic WFS set positions:           0.003     0.003   0.0% |
  Basis functions set positions:     0.001     0.001   0.0% |
  P tci:                             1.454     1.454   0.1% |
  ST tci:                            0.330     0.330   0.0% |
  mktci:                             0.167     0.167   0.0% |
PWDescriptor:                        0.083     0.083   0.0% |
Redistribute:                        0.008     0.008   0.0% |
SCF-cycle:                        1219.287    14.179   1.1% |
 Davidson:                        1005.972   299.810  23.4% |--------|
  Apply H:                          84.006    82.135   6.4% |--|
   HMM T:                            1.872     1.872   0.1% |
  Subspace diag:                   160.760     0.008   0.0% |
   calc_h_matrix:                  108.901    25.196   2.0% ||
    Apply H:                        83.705    81.729   6.4% |--|
     HMM T:                          1.977     1.977   0.2% |
   diagonalize:                      1.874     1.874   0.1% |
   rotate_psi:                      49.976    49.976   3.9% |-|
  calc. matrices:                  336.489   169.987  13.3% |----|
   Apply H:                        166.502   162.705  12.7% |----|
    HMM T:                           3.797     3.797   0.3% |
  diagonalize:                      26.218    26.218   2.0% ||
  rotate_psi:                       98.689    98.689   7.7% |--|
 Density:                          105.572     0.001   0.0% |
  Atomic density matrices:           0.451     0.451   0.0% |
  Mix:                              59.700    59.700   4.7% |-|
  Multipole moments:                 0.044     0.044   0.0% |
  Pseudo density:                   45.376    45.375   3.5% ||
   Symmetrize density:               0.002     0.002   0.0% |
 Hamiltonian:                       90.420     0.320   0.0% |
  Atomic:                            8.296     1.584   0.1% |
   XC Correction:                    6.712     6.712   0.5% |
  Calculate atomic Hamiltonians:    57.465    57.465   4.5% |-|
  Communicate:                       0.007     0.007   0.0% |
  Poisson:                           2.349     2.349   0.2% |
  XC 3D grid:                       21.982    21.982   1.7% ||
 Orthonormalize:                     3.145     0.000   0.0% |
  calc_s_matrix:                     0.376     0.376   0.0% |
  inverse-cholesky:                  0.022     0.022   0.0% |
  projections:                       2.008     2.008   0.2% |
  rotate_psi_s:                      0.738     0.738   0.1% |
Set symmetry:                        0.001     0.001   0.0% |
Other:                              12.159    12.159   0.9% |
-----------------------------------------------------------
Total:                                      1280.837 100.0%

Date: Tue Jun 21 16:47:16 2022
