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

User:   hhkri@x100.nifl.fysik.dtu.dk
Date:   Tue Jun 21 16:24:51 2022
Arch:   x86_64
Pid:    8808
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: 230.62 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

      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  H        H |  
 |   H|      OHO   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      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

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     1.155663    1.468568   14.198876    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446165    3.682190   14.186036    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743256    1.466223   14.198841    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027263    3.682263   14.205565    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318492    4.376308   16.364683    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022383    2.177166   16.331886    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732023    4.413884   16.272350    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461733    2.178874   16.289981    ( 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     3.735523    5.917553   14.193614    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020658    8.134692   14.194640    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302653    5.894991   14.211626    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583495    8.142833   14.185687    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590423    6.634669   16.277391    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298806    8.842904   16.302921    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023818    6.625461   16.310639    ( 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     6.304273    1.457143   14.198287    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586259    3.686947   14.182579    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171045    4.412096   16.264683    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588646    2.183887   16.315688    ( 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     1.163228    5.913504   14.188211    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449709    8.136272   14.181400    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730386    8.857084   16.274987    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446043    6.635108   16.297887    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162300    8.854566   16.259845    ( 0.0000,  0.0000,  0.0000)
  48 H      0.351284    1.812218   19.581819    ( 0.0000,  0.0000,  0.0000)
  49 H      7.177113    2.757857   17.738140    ( 0.0000,  0.0000,  0.0000)
  50 H      6.622112    2.488132   19.955704    ( 0.0000,  0.0000,  0.0000)
  51 H      3.027590    4.576636   19.660859    ( 0.0000,  0.0000,  0.0000)
  52 H      4.198312    4.432881   18.590524    ( 0.0000,  0.0000,  0.0000)
  53 H      0.754039    3.997050   19.626874    ( 0.0000,  0.0000,  0.0000)
  54 H      1.400259    4.935879   18.525732    ( 0.0000,  0.0000,  0.0000)
  55 H      4.804583    1.483392   20.284774    ( 0.0000,  0.0000,  0.0000)
  56 H      4.716969    3.063575   20.317811    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360877    6.180454   19.671025    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354785    7.077142   18.565957    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095528    6.815861   20.106442    ( 0.0000,  0.0000,  0.0000)
  60 H      3.034604    9.012510   19.667764    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199263    8.953056   18.581147    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801920    8.470536   19.701409    ( 0.0000,  0.0000,  0.0000)
  63 H      1.390340    9.315601   18.521606    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665375    5.877929   20.064346    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594841    7.604692   20.072313    ( 0.0000,  0.0000,  0.0000)
  66 O      7.547360    2.671544   19.523725    ( 0.0000,  0.0000,  0.0000)
  67 O      4.042110    4.511679   19.582113    ( 0.0000,  0.0000,  0.0000)
  68 O      1.363117    0.388988   19.530417    ( 0.0000,  0.0000,  0.0000)
  69 O      5.256148    2.292237   20.656474    ( 0.0000,  0.0000,  0.0000)
  70 O      7.486772    7.022386   19.567601    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047167    8.907009   19.576792    ( 0.0000,  0.0000,  0.0000)
  72 O      1.333215    4.852584   19.528868    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097721    6.750869   20.450206    ( 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  16:26:19  +0.58   +inf  -319.290891    3             
iter:   2  16:26:53  -1.19  -1.12  -322.676952    36            
iter:   3  16:27:28  -1.19  -1.12  -304.563811    38            
iter:   4  16:28:02  -0.41  -1.18  -319.343585    37            
iter:   5  16:28:37  -2.51  -1.35  -303.732967    35            
iter:   6  16:29:12  -1.56  -1.43  -285.291536    36            
iter:   7  16:29:46  -1.84  -1.57  -274.992629    35            
iter:   8  16:30:21  -2.37  -1.71  -274.536412    4             
iter:   9  16:30:55  -3.57  -1.64  -274.999297    3             
iter:  10  16:31:30  -1.08  -1.63  -277.984772    35            
iter:  11  16:32:05  -2.40  -1.56  -276.663783    35            
iter:  12  16:32:39  -2.45  -1.62  -276.758069    35            
iter:  13  16:33:14  -1.79  -1.65  -270.971355    35            
iter:  14  16:33:49  -1.98  -2.00  -270.451604    4             
iter:  15  16:34:23  -2.78  -2.17  -270.022364    32            
iter:  16  16:34:58  -3.14  -2.34  -269.832173    3             
iter:  17  16:35:32  -3.75  -2.52  -269.761626    4             
iter:  18  16:36:07  -3.77  -2.75  -269.822560    3             
iter:  19  16:36:42  -3.47  -2.57  -269.724516    4             
iter:  20  16:37:16  -3.92  -2.95  -269.732770    4             
iter:  21  16:37:51  -3.57  -2.87  -269.750330    4             
iter:  22  16:38:25  -4.39  -2.78  -269.716177    4             
iter:  23  16:39:00  -3.83  -3.15  -269.729948    4             
iter:  24  16:39:35  -4.48  -2.94  -269.713222    3             
iter:  25  16:40:09  -4.93  -3.39  -269.712449    3             
iter:  26  16:40:44  -5.09  -3.53  -269.712542    3             
iter:  27  16:41:19  -5.47  -3.56  -269.711839    3             
iter:  28  16:41:53  -6.26  -3.81  -269.711922    3             
iter:  29  16:42:28  -5.00  -3.76  -269.713620    3             
iter:  30  16:43:02  -5.34  -3.45  -269.711867    3             
iter:  31  16:43:37  -5.95  -4.04  -269.711946    3             
iter:  32  16:44:12  -6.14  -3.89  -269.711861    3             
iter:  33  16:44:46  -6.60  -4.08  -269.711819    3             
iter:  34  16:45:21  -6.44  -4.35  -269.711882    3             
iter:  35  16:45:55  -7.30  -4.07  -269.711834    2             
iter:  36  16:46:30  -6.75  -4.24  -269.711791    3             
iter:  37  16:47:05  -7.87  -4.97  -269.711794    2             

Converged after 37 iterations.

Dipole moment: (44.927897, -5.105146, 0.138339) |e|*Ang

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

Kinetic:       -613.865578
Potential:     +459.847980
External:        +0.000000
XC:            -126.424810
Entropy (-ST):   -0.521832
Local:          +10.991531
--------------------------
Free energy:   -269.972710
Extrapolated:  -269.711794

Dipole-layer corrected work functions: 4.810776, 4.446177 eV

Fermi level: -2.09802

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.36918    0.23443
  0   296     -2.33174    0.22798
  0   297     -2.18362    0.17546
  0   298     -1.83798    0.01728

  1   295     -2.42948    0.24123
  1   296     -2.39019    0.23723
  1   297     -2.28241    0.21585
  1   298     -2.19677    0.18215


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

Initializing position-dependent things.

Timing:                              incl.     excl.
-----------------------------------------------------------
Hamiltonian:                         2.757     0.010   0.0% |
 Atomic:                             0.234     0.034   0.0% |
  XC Correction:                     0.200     0.200   0.0% |
 Calculate atomic Hamiltonians:      1.736     1.736   0.1% |
 Communicate:                        0.000     0.000   0.0% |
 Initialize Hamiltonian:             0.001     0.001   0.0% |
 Poisson:                            0.125     0.125   0.0% |
 XC 3D grid:                         0.651     0.651   0.0% |
LCAO initialization:                46.594     0.163   0.0% |
 LCAO eigensolver:                   7.128     0.001   0.0% |
  Calculate projections:             0.047     0.047   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:                  6.812     6.812   0.5% |
  Sum over cells:                    0.017     0.017   0.0% |
 LCAO to grid:                      36.582    36.582   2.7% ||
 Set positions (LCAO WFS):           2.721     0.690   0.1% |
  Basic WFS set positions:           0.003     0.003   0.0% |
  Basis functions set positions:     0.001     0.001   0.0% |
  P tci:                             1.484     1.484   0.1% |
  ST tci:                            0.364     0.364   0.0% |
  mktci:                             0.180     0.180   0.0% |
PWDescriptor:                        0.088     0.088   0.0% |
Redistribute:                        0.008     0.008   0.0% |
SCF-cycle:                        1277.621     8.888   0.7% |
 Davidson:                        1056.597   314.005  23.4% |--------|
  Apply H:                          88.211    86.175   6.4% |--|
   HMM T:                            2.036     2.036   0.2% |
  Subspace diag:                   169.149     0.008   0.0% |
   calc_h_matrix:                  115.396    26.566   2.0% ||
    Apply H:                        88.830    86.773   6.5% |--|
     HMM T:                          2.057     2.057   0.2% |
   diagonalize:                      2.076     2.076   0.2% |
   rotate_psi:                      51.668    51.668   3.9% |-|
  calc. matrices:                  352.897   178.650  13.3% |----|
   Apply H:                        174.247   170.234  12.7% |----|
    HMM T:                           4.014     4.014   0.3% |
  diagonalize:                      28.418    28.418   2.1% ||
  rotate_psi:                      103.917   103.917   7.8% |--|
 Density:                          113.069     0.001   0.0% |
  Atomic density matrices:           0.487     0.487   0.0% |
  Mix:                              65.027    65.027   4.9% |-|
  Multipole moments:                 0.050     0.050   0.0% |
  Pseudo density:                   47.504    47.502   3.5% ||
   Symmetrize density:               0.002     0.002   0.0% |
 Hamiltonian:                       95.924     0.408   0.0% |
  Atomic:                            8.047     0.821   0.1% |
   XC Correction:                    7.226     7.226   0.5% |
  Calculate atomic Hamiltonians:    61.759    61.759   4.6% |-|
  Communicate:                       0.006     0.006   0.0% |
  Poisson:                           2.620     2.620   0.2% |
  XC 3D grid:                       23.083    23.083   1.7% ||
 Orthonormalize:                     3.143     0.000   0.0% |
  calc_s_matrix:                     0.378     0.378   0.0% |
  inverse-cholesky:                  0.023     0.023   0.0% |
  projections:                       2.008     2.008   0.1% |
  rotate_psi_s:                      0.734     0.734   0.1% |
Set symmetry:                        0.001     0.001   0.0% |
Other:                              12.163    12.163   0.9% |
-----------------------------------------------------------
Total:                                      1339.232 100.0%

Date: Tue Jun 21 16:47:10 2022
