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

User:   hhkri@x115.nifl.fysik.dtu.dk
Date:   Tue Jun 21 16:25:59 2022
Arch:   x86_64
Pid:    29001
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: 233.62 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

      .------------------.  
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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     1.162962    1.468528   14.202572    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457771    3.679800   14.176697    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.763983    1.470457   14.204776    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027644    3.683520   14.185380    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.321212    4.416339   16.335907    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053837    2.191202   16.356618    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732964    4.421841   16.254521    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.481390    2.180736   16.279449    ( 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     3.743171    5.917475   14.189755    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028630    8.136263   14.185686    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308088    5.893517   14.209214    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593449    8.141063   14.177731    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.606316    6.633442   16.267409    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.316805    8.832319   16.287506    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031244    6.632191   16.299364    ( 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     6.313795    1.455166   14.194281    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596332    3.685025   14.180935    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.198503    4.425146   16.240206    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.633426    2.174540   16.332151    ( 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     1.170893    5.917357   14.179490    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458556    8.136495   14.175533    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752170    8.865012   16.262652    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460913    6.647172   16.289003    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177143    8.855421   16.255528    ( 0.0000,  0.0000,  0.0000)
  48 H      0.435638    1.883823   19.760324    ( 0.0000,  0.0000,  0.0000)
  49 H      6.408483    2.956761   17.243627    ( 0.0000,  0.0000,  0.0000)
  50 H      6.723663    2.581468   20.040236    ( 0.0000,  0.0000,  0.0000)
  51 H      3.002953    4.634107   19.660136    ( 0.0000,  0.0000,  0.0000)
  52 H      4.183368    4.481226   18.597182    ( 0.0000,  0.0000,  0.0000)
  53 H      0.751174    3.984141   19.678164    ( 0.0000,  0.0000,  0.0000)
  54 H      1.372944    4.913735   18.538315    ( 0.0000,  0.0000,  0.0000)
  55 H      4.778035    1.502718   20.279624    ( 0.0000,  0.0000,  0.0000)
  56 H      4.667175    3.077710   20.315079    ( 0.0000,  0.0000,  0.0000)
  57 H      0.375060    6.176276   19.674503    ( 0.0000,  0.0000,  0.0000)
  58 H      7.358416    7.074620   18.575278    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097968    6.818922   20.124274    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025642    8.997112   19.656047    ( 0.0000,  0.0000,  0.0000)
  61 H      4.202562    8.941282   18.581522    ( 0.0000,  0.0000,  0.0000)
  62 H      0.811070    8.464519   19.711279    ( 0.0000,  0.0000,  0.0000)
  63 H      1.343661    9.372356   18.551272    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660723    5.886801   20.074503    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601337    7.614239   20.082843    ( 0.0000,  0.0000,  0.0000)
  66 O      7.641868    2.732700   19.613046    ( 0.0000,  0.0000,  0.0000)
  67 O      4.022380    4.564012   19.584037    ( 0.0000,  0.0000,  0.0000)
  68 O      1.374064    0.385223   19.553960    ( 0.0000,  0.0000,  0.0000)
  69 O      5.208214    2.314804   20.663840    ( 0.0000,  0.0000,  0.0000)
  70 O      7.497971    7.022468   19.572903    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042128    8.898278   19.573450    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330902    4.861651   19.541272    ( 0.0000,  0.0000,  0.0000)
  73 O      5.101880    6.759196   20.462123    ( 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  16:27:27  +0.58   +inf  -320.128336    3             
iter:   2  16:28:02  -1.19  -1.12  -323.036974    37            
iter:   3  16:28:37  -1.15  -1.12  -307.456052    39            
iter:   4  16:29:13  -0.36  -1.17  -324.095887    37            
iter:   5  16:29:48  -2.41  -1.33  -305.499390    31            
iter:   6  16:30:24  -1.42  -1.42  -285.156205    35            
iter:   7  16:30:59  -1.46  -1.57  -275.018590    34            
iter:   8  16:31:34  -2.89  -1.62  -274.585109    4             
iter:   9  16:32:10  -1.45  -1.65  -273.414222    36            
iter:  10  16:32:45  -1.18  -1.72  -291.630364    33            
iter:  11  16:33:20  -2.45  -1.44  -279.061835    35            
iter:  12  16:33:56  -1.61  -1.63  -275.731189    35            
iter:  13  16:34:31  -1.81  -1.84  -271.355527    4             
iter:  14  16:35:06  -2.08  -2.19  -271.083045    35            
iter:  15  16:35:42  -2.98  -2.13  -270.623493    2             
iter:  16  16:36:17  -3.13  -2.40  -270.697813    4             
iter:  17  16:36:53  -3.06  -2.40  -270.477173    3             
iter:  18  16:37:28  -3.17  -2.59  -270.499132    4             
iter:  19  16:38:03  -3.92  -2.55  -270.429085    3             
iter:  20  16:38:39  -3.42  -2.75  -270.448931    3             
iter:  21  16:39:14  -3.36  -2.69  -270.418229    4             
iter:  22  16:39:50  -4.15  -3.11  -270.403948    4             
iter:  23  16:40:25  -4.71  -3.31  -270.404036    3             
iter:  24  16:41:01  -4.17  -3.20  -270.413091    3             
iter:  25  16:41:36  -5.21  -3.03  -270.407748    2             
iter:  26  16:42:11  -4.45  -3.13  -270.401626    3             
iter:  27  16:42:47  -5.52  -3.60  -270.401423    3             
iter:  28  16:43:22  -5.16  -3.58  -270.401570    3             
iter:  29  16:43:58  -5.49  -3.69  -270.401027    3             
iter:  30  16:44:33  -6.25  -3.81  -270.400839    3             
iter:  31  16:45:09  -6.45  -4.19  -270.400820    3             
iter:  32  16:45:44  -7.19  -4.31  -270.400870    2             
iter:  33  16:46:19  -6.56  -4.20  -270.400825    3             
iter:  34  16:46:55  -7.43  -4.35  -270.400833    2             

Converged after 34 iterations.

Dipole moment: (38.246341, -3.668718, 0.056098) |e|*Ang

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

Kinetic:       -608.023902
Potential:     +454.939074
External:        +0.000000
XC:            -128.016173
Entropy (-ST):   -0.517610
Local:          +10.958974
--------------------------
Free energy:   -270.659638
Extrapolated:  -270.400833

Dipole-layer corrected work functions: 4.810796, 4.662948 eV

Fermi level: -2.23398

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.49439    0.23278
  0   296     -2.45822    0.22600
  0   297     -2.32024    0.17580
  0   298     -2.00006    0.02198

  1   295     -2.56729    0.24139
  1   296     -2.51293    0.23553
  1   297     -2.40491    0.21169
  1   298     -2.34167    0.18647


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

Initializing position-dependent things.

Timing:                              incl.     excl.
-----------------------------------------------------------
Hamiltonian:                         2.775     0.010   0.0% |
 Atomic:                             0.291     0.088   0.0% |
  XC Correction:                     0.203     0.203   0.0% |
 Calculate atomic Hamiltonians:      1.702     1.702   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:                         0.645     0.645   0.1% |
LCAO initialization:                46.556     0.167   0.0% |
 LCAO eigensolver:                   7.214     0.001   0.0% |
  Calculate projections:             0.046     0.046   0.0% |
  DenseAtomicCorrection:             0.056     0.056   0.0% |
  Distribute overlap matrix:         0.004     0.004   0.0% |
  Orbital Layouts:                   0.194     0.194   0.0% |
  Potential matrix:                  6.896     6.896   0.5% |
  Sum over cells:                    0.017     0.017   0.0% |
 LCAO to grid:                      36.426    36.426   2.9% ||
 Set positions (LCAO WFS):           2.749     0.689   0.1% |
  Basic WFS set positions:           0.003     0.003   0.0% |
  Basis functions set positions:     0.001     0.001   0.0% |
  P tci:                             1.500     1.500   0.1% |
  ST tci:                            0.364     0.364   0.0% |
  mktci:                             0.193     0.193   0.0% |
PWDescriptor:                        0.068     0.068   0.0% |
Redistribute:                        0.007     0.007   0.0% |
SCF-cycle:                        1200.736     0.485   0.0% |
 Davidson:                        1004.688   302.938  24.0% |---------|
  Apply H:                          82.041    80.211   6.4% |--|
   HMM T:                            1.831     1.831   0.1% |
  Subspace diag:                   159.453     0.007   0.0% |
   calc_h_matrix:                  107.356    25.100   2.0% ||
    Apply H:                        82.256    80.357   6.4% |--|
     HMM T:                          1.898     1.898   0.2% |
   diagonalize:                      1.845     1.845   0.1% |
   rotate_psi:                      50.244    50.244   4.0% |-|
  calc. matrices:                  334.967   171.773  13.6% |----|
   Apply H:                        163.194   159.570  12.6% |----|
    HMM T:                           3.624     3.624   0.3% |
  diagonalize:                      25.608    25.608   2.0% ||
  rotate_psi:                       99.682    99.682   7.9% |--|
 Density:                          103.572     0.001   0.0% |
  Atomic density matrices:           0.443     0.443   0.0% |
  Mix:                              58.284    58.284   4.6% |-|
  Multipole moments:                 0.047     0.047   0.0% |
  Pseudo density:                   44.797    44.796   3.5% ||
   Symmetrize density:               0.001     0.001   0.0% |
 Hamiltonian:                       88.706     0.261   0.0% |
  Atomic:                            9.015     2.275   0.2% |
   XC Correction:                    6.740     6.740   0.5% |
  Calculate atomic Hamiltonians:    56.003    56.003   4.4% |-|
  Communicate:                       0.004     0.004   0.0% |
  Poisson:                           2.182     2.182   0.2% |
  XC 3D grid:                       21.241    21.241   1.7% ||
 Orthonormalize:                     3.285     0.000   0.0% |
  calc_s_matrix:                     0.385     0.385   0.0% |
  inverse-cholesky:                  0.023     0.023   0.0% |
  projections:                       2.111     2.111   0.2% |
  rotate_psi_s:                      0.765     0.765   0.1% |
Set symmetry:                        0.001     0.001   0.0% |
Other:                              12.133    12.133   1.0% |
-----------------------------------------------------------
Total:                                      1262.275 100.0%

Date: Tue Jun 21 16:47:01 2022
