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

User:   hhkri@x087.nifl.fysik.dtu.dk
Date:   Wed Jun 22 16:04:28 2022
Arch:   x86_64
Pid:    17910
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: 231.00 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     1.165677    1.502585   14.200862    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445746    3.719997   14.193819    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733180    1.502255   14.208173    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017622    3.718078   14.201521    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302444    4.475968   16.303006    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.994248    2.274879   16.382549    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727376    4.463736   16.305966    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.441189    2.254482   16.324035    ( 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     3.730676    5.939628   14.205934    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016848    8.174735   14.194458    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300294    5.945393   14.201697    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582119    8.178109   14.194335    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586273    6.708055   16.294058    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291360    8.941555   16.302796    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013501    6.707671   16.288428    ( 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     6.286851    1.503277   14.213693    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582574    3.719967   14.192059    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150912    4.478065   16.277314    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.578754    2.250082   16.293191    ( 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     1.161668    5.949375   14.191619    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445960    8.174715   14.189242    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726646    8.927880   16.283743    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440170    6.701237   16.289774    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156808    8.930645   16.281610    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288956    1.239069   20.079858    ( 0.0000,  0.0000,  0.0000)
  49 H      7.205437    2.116384   19.043151    ( 0.0000,  0.0000,  0.0000)
  50 H      5.861314    2.110368   20.806054    ( 0.0000,  0.0000,  0.0000)
  51 H      2.985216    4.058730   19.509849    ( 0.0000,  0.0000,  0.0000)
  52 H      4.022003    3.603206   18.157968    ( 0.0000,  0.0000,  0.0000)
  53 H      0.801220    3.546628   20.050789    ( 0.0000,  0.0000,  0.0000)
  54 H      1.011751    4.720949   19.036932    ( 0.0000,  0.0000,  0.0000)
  55 H      4.502890    1.274743   20.714917    ( 0.0000,  0.0000,  0.0000)
  56 H      4.369214    3.125695   19.963642    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432061    5.797538   20.827644    ( 0.0000,  0.0000,  0.0000)
  58 H      6.691942    6.490769   20.950204    ( 0.0000,  0.0000,  0.0000)
  59 H      2.816603    8.668743   20.059624    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002336    8.745777   19.022398    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613669    7.845311   20.425553    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972040    8.471099   18.990034    ( 0.0000,  0.0000,  0.0000)
  63 H      4.676314    5.559464   20.229570    ( 0.0000,  0.0000,  0.0000)
  64 H      4.524638    7.101084   20.528998    ( 0.0000,  0.0000,  0.0000)
  65 O      7.490567    2.126253   19.996899    ( 0.0000,  0.0000,  0.0000)
  66 O      3.971768    3.893600   19.240129    ( 0.0000,  0.0000,  0.0000)
  67 O      1.094668    8.665935   19.957183    ( 0.0000,  0.0000,  0.0000)
  68 O      4.864101    2.197221   20.928201    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.023609    6.648400   21.066182    ( 0.0000,  0.0000,  0.0000)
  70 O      3.834037    8.693301   20.000378    ( 0.0000,  0.0000,  0.0000)
  71 O      1.329986    4.408778   19.927806    ( 0.0000,  0.0000,  0.0000)
  72 O      4.991742    6.271084   20.835971    ( 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  16:05:53  +0.57   +inf  -315.746029    2             
iter:   2  16:06:27  -1.17  -1.12  -320.311999    36            
iter:   3  16:07:01  -1.14  -1.11  -302.480661    39            
iter:   4  16:07:35  -0.37  -1.17  -318.591756    36            
iter:   5  16:08:09  -2.39  -1.33  -299.289355    34            
iter:   6  16:08:43  -1.38  -1.43  -278.228918    34            
iter:   7  16:09:17  -1.34  -1.59  -274.937798    36            
iter:   8  16:09:51  -2.61  -1.54  -270.732358    35            
iter:   9  16:10:24  -2.63  -1.65  -269.826189    4             
iter:  10  16:10:58  -0.66  -1.69  -291.149766    35            
iter:  11  16:11:32  -1.38  -1.38  -270.534448    36            
iter:  12  16:12:06  -2.07  -1.84  -268.773685    3             
iter:  13  16:12:40  -1.94  -2.06  -268.599699    3             
iter:  14  16:13:14  -1.84  -2.00  -268.492156    36            
iter:  15  16:13:48  -2.53  -1.93  -266.824942    4             
iter:  16  16:14:22  -2.84  -2.32  -266.739379    4             
iter:  17  16:14:56  -2.71  -2.37  -266.854786    4             
iter:  18  16:15:30  -3.20  -2.39  -266.552919    35            
iter:  19  16:16:04  -3.59  -2.72  -266.525402    3             
iter:  20  16:16:38  -3.59  -2.67  -266.504807    4             
iter:  21  16:17:12  -3.29  -2.69  -266.519869    4             
iter:  22  16:17:46  -4.15  -2.65  -266.511617    3             
iter:  23  16:18:19  -3.71  -2.77  -266.471795    4             
iter:  24  16:18:53  -4.33  -3.14  -266.475081    4             
iter:  25  16:19:27  -4.52  -3.07  -266.466842    3             
iter:  26  16:20:01  -5.29  -3.65  -266.466130    3             
iter:  27  16:20:35  -5.68  -3.59  -266.465936    3             
iter:  28  16:21:09  -5.67  -3.74  -266.466103    3             
iter:  29  16:21:43  -6.37  -3.74  -266.465903    2             
iter:  30  16:22:17  -6.36  -3.91  -266.466163    3             
iter:  31  16:22:51  -5.73  -3.80  -266.465872    2             
iter:  32  16:23:25  -7.19  -4.18  -266.465861    3             
iter:  33  16:23:59  -5.97  -4.18  -266.465890    2             
iter:  34  16:24:33  -7.03  -4.15  -266.465915    3             
iter:  35  16:25:07  -6.85  -4.21  -266.465869    3             
iter:  36  16:25:41  -6.55  -4.38  -266.465882    2             
iter:  37  16:26:15  -6.73  -4.36  -266.465848    3             
iter:  38  16:26:48  -8.32  -4.54  -266.465843    2             

Converged after 38 iterations.

Dipole moment: (36.183072, 25.057079, -0.131311) |e|*Ang

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

Kinetic:       -620.691344
Potential:     +465.254863
External:        +0.000000
XC:            -121.711650
Entropy (-ST):   -0.550622
Local:          +10.957599
--------------------------
Free energy:   -266.741153
Extrapolated:  -266.465843

Dipole-layer corrected work functions: 4.815720, 5.161796 eV

Fermi level: -2.53296

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -2.78053    0.23061
  0   295     -2.74133    0.22233
  0   296     -2.71206    0.21427
  0   297     -2.57061    0.14826

  1   294     -2.84373    0.23930
  1   295     -2.81241    0.23559
  1   296     -2.77310    0.22923
  1   297     -2.65166    0.19155


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

Initializing position-dependent things.

Timing:                              incl.     excl.
-----------------------------------------------------------
Hamiltonian:                         2.588     0.013   0.0% |
 Atomic:                             0.208     0.011   0.0% |
  XC Correction:                     0.196     0.196   0.0% |
 Calculate atomic Hamiltonians:      1.610     1.610   0.1% |
 Communicate:                        0.000     0.000   0.0% |
 Initialize Hamiltonian:             0.001     0.001   0.0% |
 Poisson:                            0.133     0.133   0.0% |
 XC 3D grid:                         0.623     0.623   0.0% |
LCAO initialization:                45.571     0.162   0.0% |
 LCAO eigensolver:                   7.138     0.001   0.0% |
  Calculate projections:             0.045     0.045   0.0% |
  DenseAtomicCorrection:             0.056     0.056   0.0% |
  Distribute overlap matrix:         0.003     0.003   0.0% |
  Orbital Layouts:                   0.182     0.182   0.0% |
  Potential matrix:                  6.833     6.833   0.5% |
  Sum over cells:                    0.018     0.018   0.0% |
 LCAO to grid:                      35.793    35.793   2.7% ||
 Set positions (LCAO WFS):           2.478     0.612   0.0% |
  Basic WFS set positions:           0.003     0.003   0.0% |
  Basis functions set positions:     0.001     0.001   0.0% |
  P tci:                             1.387     1.387   0.1% |
  ST tci:                            0.313     0.313   0.0% |
  mktci:                             0.162     0.162   0.0% |
PWDescriptor:                        0.080     0.080   0.0% |
Redistribute:                        0.007     0.007   0.0% |
SCF-cycle:                        1286.408     0.080   0.0% |
 Davidson:                        1077.489   328.649  24.4% |---------|
  Apply H:                          87.475    85.409   6.3% |--|
   HMM T:                            2.066     2.066   0.2% |
  Subspace diag:                   168.681     0.009   0.0% |
   calc_h_matrix:                  114.549    27.510   2.0% ||
    Apply H:                        87.038    84.914   6.3% |--|
     HMM T:                          2.125     2.125   0.2% |
   diagonalize:                      2.097     2.097   0.2% |
   rotate_psi:                      52.027    52.027   3.9% |-|
  calc. matrices:                  361.548   188.153  14.0% |-----|
   Apply H:                        173.396   169.262  12.6% |----|
    HMM T:                           4.134     4.134   0.3% |
  diagonalize:                      28.392    28.392   2.1% ||
  rotate_psi:                      102.743   102.743   7.6% |--|
 Density:                          111.365     0.001   0.0% |
  Atomic density matrices:           0.481     0.481   0.0% |
  Mix:                              62.314    62.314   4.6% |-|
  Multipole moments:                 0.049     0.049   0.0% |
  Pseudo density:                   48.520    48.518   3.6% ||
   Symmetrize density:               0.002     0.002   0.0% |
 Hamiltonian:                       94.350     0.410   0.0% |
  Atomic:                            8.164     0.876   0.1% |
   XC Correction:                    7.288     7.288   0.5% |
  Calculate atomic Hamiltonians:    59.319    59.319   4.4% |-|
  Communicate:                       0.008     0.008   0.0% |
  Poisson:                           2.703     2.703   0.2% |
  XC 3D grid:                       23.746    23.746   1.8% ||
 Orthonormalize:                     3.125     0.000   0.0% |
  calc_s_matrix:                     0.379     0.379   0.0% |
  inverse-cholesky:                  0.022     0.022   0.0% |
  projections:                       2.030     2.030   0.2% |
  rotate_psi_s:                      0.693     0.693   0.1% |
Set symmetry:                        0.001     0.001   0.0% |
Other:                              11.948    11.948   0.9% |
-----------------------------------------------------------
Total:                                      1346.604 100.0%

Date: Wed Jun 22 16:26:54 2022
