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

User:   hhkri@x115.nifl.fysik.dtu.dk
Date:   Tue Jun 21 12:22:12 2022
Arch:   x86_64
Pid:    12585
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: 231.25 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   |  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H HH      O   |  
 |H   |        Cu        |  
 |    |    Cu    Cu H  Cu|  
 |    |     HCu          |  
 |    Cu    Cu    CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  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     1.185534    1.504660   14.204974    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455816    3.721191   14.193326    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738565    1.492717   14.183089    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023497    3.722116   14.198532    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332142    4.479096   16.282289    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029538    2.243414   16.344511    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.745975    4.476722   16.382174    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472604    2.252271   16.342051    ( 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     3.738681    5.926631   14.226620    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025721    8.171890   14.188098    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306527    5.945619   14.199677    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591323    8.173478   14.185714    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599645    6.709865   16.286393    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309876    8.928020   16.284225    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030341    6.701295   16.286495    ( 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     6.290903    1.502641   14.209057    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591408    3.717889   14.186102    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156184    4.479236   16.261506    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.601721    2.243438   16.270313    ( 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     1.169457    5.948781   14.190304    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452231    8.171645   14.182958    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738362    8.903528   16.258298    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449385    6.696576   16.284157    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172710    8.927451   16.267180    ( 0.0000,  0.0000,  0.0000)
  48 H      0.314745    1.220242   20.068123    ( 0.0000,  0.0000,  0.0000)
  49 H      7.159680    2.093251   19.078102    ( 0.0000,  0.0000,  0.0000)
  50 H      5.891422    2.053680   20.878203    ( 0.0000,  0.0000,  0.0000)
  51 H      3.062527    4.202767   19.716679    ( 0.0000,  0.0000,  0.0000)
  52 H      3.805166    3.003851   17.284412    ( 0.0000,  0.0000,  0.0000)
  53 H      0.791890    3.551741   20.073127    ( 0.0000,  0.0000,  0.0000)
  54 H      1.002282    4.718850   19.057062    ( 0.0000,  0.0000,  0.0000)
  55 H      4.535509    1.252790   20.756018    ( 0.0000,  0.0000,  0.0000)
  56 H      4.364318    3.356675   20.053797    ( 0.0000,  0.0000,  0.0000)
  57 H      0.451077    5.822288   20.832539    ( 0.0000,  0.0000,  0.0000)
  58 H      6.705248    6.530403   20.954628    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807279    8.658777   20.062481    ( 0.0000,  0.0000,  0.0000)
  60 H      3.993723    8.740897   19.026489    ( 0.0000,  0.0000,  0.0000)
  61 H      0.600261    7.794457   20.450053    ( 0.0000,  0.0000,  0.0000)
  62 H      0.964287    8.429778   18.997073    ( 0.0000,  0.0000,  0.0000)
  63 H      4.708500    5.529033   20.328841    ( 0.0000,  0.0000,  0.0000)
  64 H      4.574568    7.109162   20.561118    ( 0.0000,  0.0000,  0.0000)
  65 O      7.525502    2.113311   19.996012    ( 0.0000,  0.0000,  0.0000)
  66 O      4.038662    4.156829   19.498598    ( 0.0000,  0.0000,  0.0000)
  67 O      1.091424    8.638436   19.955215    ( 0.0000,  0.0000,  0.0000)
  68 O      4.912631    2.133336   21.043320    ( 0.0000,  0.0000,  0.0000)
  69 O      0.005765    6.685917   21.061905    ( 0.0000,  0.0000,  0.0000)
  70 O      3.824126    8.678917   19.996805    ( 0.0000,  0.0000,  0.0000)
  71 O      1.278665    4.436104   19.963340    ( 0.0000,  0.0000,  0.0000)
  72 O      5.105462    6.310696   20.830941    ( 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  12:23:38  +0.58   +inf  -317.526456    3             
iter:   2  12:24:13  -1.19  -1.12  -319.381328    37            
iter:   3  12:24:47  -1.00  -1.12  -313.685937    39            
iter:   4  12:25:22  -0.25  -1.14  -352.396148    37            
iter:   5  12:25:57  -1.86  -1.23  -303.028795    33            
iter:   6  12:26:31  -1.40  -1.46  -277.860539    33            
iter:   7  12:27:06  -1.82  -1.61  -271.132528    36            
iter:   8  12:27:40  -2.48  -1.66  -272.570024    35            
iter:   9  12:28:15  -1.46  -1.64  -273.976347    36            
iter:  10  12:28:49  -1.45  -1.56  -275.546655    36            
iter:  11  12:29:24  -1.73  -1.62  -274.603478    35            
iter:  12  12:29:58  -1.78  -1.79  -271.393552    4             
iter:  13  12:30:33  -1.72  -1.96  -269.168521    33            
iter:  14  12:31:07  -2.74  -2.08  -267.524578    4             
iter:  15  12:31:42  -3.16  -2.25  -267.068216    4             
iter:  16  12:32:16  -2.49  -2.35  -266.991420    34            
iter:  17  12:32:51  -2.33  -2.21  -267.149315    3             
iter:  18  12:33:25  -3.01  -2.12  -266.459186    35            
iter:  19  12:34:00  -2.97  -2.52  -266.482480    3             
iter:  20  12:34:35  -2.95  -2.61  -266.750253    3             
iter:  21  12:35:09  -2.81  -2.30  -266.482014    3             
iter:  22  12:35:43  -3.69  -2.51  -266.473528    4             
iter:  23  12:36:18  -4.07  -2.54  -266.406254    4             
iter:  24  12:36:53  -4.08  -2.76  -266.372639    4             
iter:  25  12:37:27  -4.70  -3.08  -266.370771    3             
iter:  26  12:38:02  -4.90  -3.31  -266.373431    3             
iter:  27  12:38:36  -5.07  -3.28  -266.370785    3             
iter:  28  12:39:11  -6.23  -3.54  -266.370418    3             
iter:  29  12:39:45  -5.24  -3.58  -266.369570    3             
iter:  30  12:40:20  -6.16  -3.85  -266.369457    3             
iter:  31  12:40:54  -6.54  -3.93  -266.369398    3             
iter:  32  12:41:29  -6.78  -4.00  -266.369369    3             
iter:  33  12:42:04  -6.47  -4.08  -266.369306    3             
iter:  34  12:42:38  -6.28  -4.23  -266.369320    2             
iter:  35  12:43:13  -6.52  -4.30  -266.369354    2             
iter:  36  12:43:47  -6.83  -4.25  -266.369305    2             
iter:  37  12:44:22  -7.08  -4.56  -266.369293    2             
iter:  38  12:44:56  -7.93  -4.78  -266.369284    2             

Converged after 38 iterations.

Dipole moment: (32.483048, 26.288198, -0.815264) |e|*Ang

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

Kinetic:       -609.503095
Potential:     +457.116395
External:        +0.000000
XC:            -124.649235
Entropy (-ST):   -0.540293
Local:          +10.936798
--------------------------
Free energy:   -266.639430
Extrapolated:  -266.369284

Dipole-layer corrected work functions: 4.807655, 6.956321 eV

Fermi level: -3.66037

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.93826    0.23538
  0   295     -3.83148    0.21174
  0   296     -3.78538    0.19433
  0   297     -3.68524    0.14046

  1   294     -4.05487    0.24525
  1   295     -3.94128    0.23579
  1   296     -3.89139    0.22743
  1   297     -3.77874    0.19140


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

Initializing position-dependent things.

Timing:                              incl.     excl.
-----------------------------------------------------------
Hamiltonian:                         2.643     0.008   0.0% |
 Atomic:                             0.238     0.041   0.0% |
  XC Correction:                     0.197     0.197   0.0% |
 Calculate atomic Hamiltonians:      1.628     1.628   0.1% |
 Communicate:                        0.000     0.000   0.0% |
 Initialize Hamiltonian:             0.001     0.001   0.0% |
 Poisson:                            0.122     0.122   0.0% |
 XC 3D grid:                         0.645     0.645   0.0% |
LCAO initialization:                45.575     0.164   0.0% |
 LCAO eigensolver:                   6.966     0.001   0.0% |
  Calculate projections:             0.046     0.046   0.0% |
  DenseAtomicCorrection:             0.058     0.058   0.0% |
  Distribute overlap matrix:         0.003     0.003   0.0% |
  Orbital Layouts:                   0.188     0.188   0.0% |
  Potential matrix:                  6.649     6.649   0.5% |
  Sum over cells:                    0.021     0.021   0.0% |
 LCAO to grid:                      35.869    35.869   2.6% ||
 Set positions (LCAO WFS):           2.576     0.634   0.0% |
  Basic WFS set positions:           0.003     0.003   0.0% |
  Basis functions set positions:     0.000     0.000   0.0% |
  P tci:                             1.434     1.434   0.1% |
  ST tci:                            0.328     0.328   0.0% |
  mktci:                             0.177     0.177   0.0% |
PWDescriptor:                        0.082     0.082   0.0% |
Redistribute:                        0.008     0.008   0.0% |
SCF-cycle:                        1309.802     2.032   0.1% |
 Davidson:                        1097.072   333.571  24.3% |---------|
  Apply H:                          90.254    88.218   6.4% |--|
   HMM T:                            2.036     2.036   0.1% |
  Subspace diag:                   173.170     0.009   0.0% |
   calc_h_matrix:                  118.340    27.540   2.0% ||
    Apply H:                        90.801    88.710   6.5% |--|
     HMM T:                          2.090     2.090   0.2% |
   diagonalize:                      2.108     2.108   0.2% |
   rotate_psi:                      52.713    52.713   3.8% |-|
  calc. matrices:                  367.159   188.064  13.7% |----|
   Apply H:                        179.095   175.087  12.8% |----|
    HMM T:                           4.008     4.008   0.3% |
  diagonalize:                      28.756    28.756   2.1% ||
  rotate_psi:                      104.162   104.162   7.6% |--|
 Density:                          111.818     0.001   0.0% |
  Atomic density matrices:           0.486     0.486   0.0% |
  Mix:                              62.277    62.277   4.5% |-|
  Multipole moments:                 0.049     0.049   0.0% |
  Pseudo density:                   49.005    49.003   3.6% ||
   Symmetrize density:               0.002     0.002   0.0% |
 Hamiltonian:                       95.698     0.410   0.0% |
  Atomic:                            9.396     2.062   0.2% |
   XC Correction:                    7.334     7.334   0.5% |
  Calculate atomic Hamiltonians:    59.279    59.279   4.3% |-|
  Communicate:                       0.005     0.005   0.0% |
  Poisson:                           2.697     2.697   0.2% |
  XC 3D grid:                       23.912    23.912   1.7% ||
 Orthonormalize:                     3.181     0.000   0.0% |
  calc_s_matrix:                     0.385     0.385   0.0% |
  inverse-cholesky:                  0.022     0.022   0.0% |
  projections:                       2.060     2.060   0.2% |
  rotate_psi_s:                      0.714     0.714   0.1% |
Set symmetry:                        0.001     0.001   0.0% |
Other:                              12.018    12.018   0.9% |
-----------------------------------------------------------
Total:                                      1370.128 100.0%

Date: Tue Jun 21 12:45:02 2022
