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

User:   hhkri@x132.nifl.fysik.dtu.dk
Date:   Sat Aug 28 16:17:01 2021
Arch:   x86_64
Pid:    3835
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: 232.55 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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 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu  H     |  
 |    |   HCu    Cu    Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |          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     1.165276    1.483839   14.183638    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455564    3.703732   14.193182    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736807    1.481893   14.188411    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.000582    3.713255   14.227132    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309444    4.443930   16.285396    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020496    2.213440   16.291625    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742625    4.440708   16.397802    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450435    2.195028   16.270862    ( 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     3.737331    5.924076   14.200027    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019967    8.153741   14.191599    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303379    5.926647   14.195242    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588290    8.158424   14.188302    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.575126    6.685469   16.269872    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305238    8.910932   16.285454    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.034779    6.683535   16.282379    ( 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     6.302783    1.480527   14.187220    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.603502    3.713458   14.205386    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159826    4.448037   16.306449    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593460    2.220519   16.271956    ( 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     1.160371    5.933333   14.174864    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449521    8.138535   14.202692    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735091    8.891446   16.266406    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445015    6.677973   16.323073    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160709    8.895156   16.261695    ( 0.0000,  0.0000,  0.0000)
  48 H      0.290260    1.213444   20.028043    ( 0.0000,  0.0000,  0.0000)
  49 H      7.001244    2.071434   19.142045    ( 0.0000,  0.0000,  0.0000)
  50 H      5.874451    2.056227   21.036243    ( 0.0000,  0.0000,  0.0000)
  51 H      2.927674    4.242990   19.976378    ( 0.0000,  0.0000,  0.0000)
  52 H      2.405019    5.204570   17.234096    ( 0.0000,  0.0000,  0.0000)
  53 H      0.631636    3.561254   20.083962    ( 0.0000,  0.0000,  0.0000)
  54 H      0.975555    4.675593   19.036820    ( 0.0000,  0.0000,  0.0000)
  55 H      4.519337    1.270889   20.909740    ( 0.0000,  0.0000,  0.0000)
  56 H      4.253841    3.421834   20.309802    ( 0.0000,  0.0000,  0.0000)
  57 H      0.447765    5.898931   20.802788    ( 0.0000,  0.0000,  0.0000)
  58 H      6.735946    6.639284   20.962907    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802731    8.696118   20.042260    ( 0.0000,  0.0000,  0.0000)
  60 H      4.014224    8.859700   19.047814    ( 0.0000,  0.0000,  0.0000)
  61 H      0.602092    7.818824   20.434741    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974079    8.440300   18.953911    ( 0.0000,  0.0000,  0.0000)
  63 H      4.694510    5.587674   20.443086    ( 0.0000,  0.0000,  0.0000)
  64 H      4.612465    7.185817   20.557007    ( 0.0000,  0.0000,  0.0000)
  65 O      7.472648    2.097088   20.008448    ( 0.0000,  0.0000,  0.0000)
  66 O      3.903073    4.205507   19.759626    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093971    8.672051   19.907220    ( 0.0000,  0.0000,  0.0000)
  68 O      4.903236    2.132458   21.237500    ( 0.0000,  0.0000,  0.0000)
  69 O      0.040860    6.774464   21.069018    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822653    8.712010   20.004006    ( 0.0000,  0.0000,  0.0000)
  71 O      1.109995    4.453579   19.989581    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156832    6.397551   20.832101    ( 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  16:18:27  +0.57   +inf  -317.596731    3             
iter:   2  16:19:01  -1.19  -1.12  -319.331196    32            
iter:   3  16:19:35  -1.00  -1.12  -314.000949    37            
iter:   4  16:20:09  -0.25  -1.13  -352.210300    37            
iter:   5  16:20:43  -1.85  -1.23  -302.617232    35            
iter:   6  16:21:17  -1.41  -1.47  -277.723993    35            
iter:   7  16:21:51  -1.82  -1.62  -271.198110    35            
iter:   8  16:22:25  -2.54  -1.65  -272.576280    32            
iter:   9  16:22:59  -1.34  -1.64  -275.120041    2             
iter:  10  16:23:33  -1.61  -1.54  -275.298457    36            
iter:  11  16:24:08  -1.77  -1.63  -274.543507    36            
iter:  12  16:24:42  -1.60  -1.79  -271.802092    4             
iter:  13  16:25:16  -1.81  -1.88  -269.597934    36            
iter:  14  16:25:50  -2.71  -1.99  -267.624759    4             
iter:  15  16:26:24  -3.07  -2.21  -267.123977    33            
iter:  16  16:26:58  -2.77  -2.34  -267.085806    32            
iter:  17  16:27:33  -3.06  -2.26  -266.749973    4             
iter:  18  16:28:07  -2.95  -2.44  -266.739405    33            
iter:  19  16:28:41  -2.91  -2.28  -266.462083    4             
iter:  20  16:29:15  -4.20  -2.60  -266.434306    3             
iter:  21  16:29:49  -3.38  -2.67  -266.471443    4             
iter:  22  16:30:24  -4.02  -2.70  -266.439340    3             
iter:  23  16:30:58  -4.42  -2.96  -266.420213    3             
iter:  24  16:31:32  -4.47  -3.10  -266.412182    3             
iter:  25  16:32:06  -4.50  -3.21  -266.413546    4             
iter:  26  16:32:40  -4.81  -3.32  -266.416060    3             
iter:  27  16:33:14  -4.91  -3.22  -266.411175    3             
iter:  28  16:33:48  -5.56  -3.60  -266.411176    3             
iter:  29  16:34:22  -5.66  -3.73  -266.411169    3             
iter:  30  16:34:56  -5.68  -3.67  -266.410842    3             
iter:  31  16:35:31  -6.75  -3.98  -266.410738    3             
iter:  32  16:36:05  -5.85  -4.05  -266.410734    3             
iter:  33  16:36:39  -6.74  -4.31  -266.410687    3             
iter:  34  16:37:13  -7.56  -4.35  -266.410685    2             

Converged after 34 iterations.

Dipole moment: (29.904008, 26.770514, -0.854723) |e|*Ang

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

Kinetic:       -608.842467
Potential:     +456.744728
External:        +0.000000
XC:            -125.018948
Entropy (-ST):   -0.540175
Local:          +10.976089
--------------------------
Free energy:   -266.680772
Extrapolated:  -266.410685

Dipole-layer corrected work functions: 4.809990, 7.062655 eV

Fermi level: -3.72810

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -4.00775    0.23562
  0   295     -3.89801    0.21135
  0   296     -3.83753    0.18730
  0   297     -3.74902    0.13802

  1   294     -4.14421    0.24616
  1   295     -4.01724    0.23685
  1   296     -3.95569    0.22671
  1   297     -3.84175    0.18926


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

Initializing position-dependent things.

Timing:                              incl.     excl.
-----------------------------------------------------------
Hamiltonian:                         2.665     0.008   0.0% |
 Atomic:                             0.264     0.067   0.0% |
  XC Correction:                     0.197     0.197   0.0% |
 Calculate atomic Hamiltonians:      1.624     1.624   0.1% |
 Communicate:                        0.000     0.000   0.0% |
 Initialize Hamiltonian:             0.002     0.002   0.0% |
 Poisson:                            0.124     0.124   0.0% |
 XC 3D grid:                         0.643     0.643   0.1% |
LCAO initialization:                45.633     0.162   0.0% |
 LCAO eigensolver:                   6.992     0.001   0.0% |
  Calculate projections:             0.047     0.047   0.0% |
  DenseAtomicCorrection:             0.055     0.055   0.0% |
  Distribute overlap matrix:         0.004     0.004   0.0% |
  Orbital Layouts:                   0.186     0.186   0.0% |
  Potential matrix:                  6.680     6.680   0.5% |
  Sum over cells:                    0.019     0.019   0.0% |
 LCAO to grid:                      35.948    35.948   3.0% ||
 Set positions (LCAO WFS):           2.531     0.629   0.1% |
  Basic WFS set positions:           0.002     0.002   0.0% |
  Basis functions set positions:     0.000     0.000   0.0% |
  P tci:                             1.420     1.420   0.1% |
  ST tci:                            0.320     0.320   0.0% |
  mktci:                             0.159     0.159   0.0% |
PWDescriptor:                        0.078     0.078   0.0% |
Redistribute:                        0.008     0.008   0.0% |
SCF-cycle:                        1157.499    11.197   0.9% |
 Davidson:                         959.040   292.551  24.0% |---------|
  Apply H:                          78.463    76.592   6.3% |--|
   HMM T:                            1.870     1.870   0.2% |
  Subspace diag:                   150.522     0.008   0.0% |
   calc_h_matrix:                  102.100    24.209   2.0% ||
    Apply H:                        77.890    76.042   6.2% |-|
     HMM T:                          1.849     1.849   0.2% |
   diagonalize:                      1.884     1.884   0.2% |
   rotate_psi:                      46.531    46.531   3.8% |-|
  calc. matrices:                  320.335   165.274  13.6% |----|
   Apply H:                        155.062   151.410  12.4% |----|
    HMM T:                           3.652     3.652   0.3% |
  diagonalize:                      25.537    25.537   2.1% ||
  rotate_psi:                       91.631    91.631   7.5% |--|
 Density:                           99.030     0.001   0.0% |
  Atomic density matrices:           0.435     0.435   0.0% |
  Mix:                              55.980    55.980   4.6% |-|
  Multipole moments:                 0.043     0.043   0.0% |
  Pseudo density:                   42.571    42.569   3.5% ||
   Symmetrize density:               0.001     0.001   0.0% |
 Hamiltonian:                       85.117     0.335   0.0% |
  Atomic:                            7.619     1.080   0.1% |
   XC Correction:                    6.539     6.539   0.5% |
  Calculate atomic Hamiltonians:    53.545    53.545   4.4% |-|
  Communicate:                       0.006     0.006   0.0% |
  Poisson:                           2.327     2.327   0.2% |
  XC 3D grid:                       21.285    21.285   1.7% ||
 Orthonormalize:                     3.116     0.000   0.0% |
  calc_s_matrix:                     0.373     0.373   0.0% |
  inverse-cholesky:                  0.020     0.020   0.0% |
  projections:                       2.022     2.022   0.2% |
  rotate_psi_s:                      0.699     0.699   0.1% |
Set symmetry:                        0.001     0.001   0.0% |
Other:                              12.014    12.014   1.0% |
-----------------------------------------------------------
Total:                                      1217.898 100.0%

Date: Sat Aug 28 16:37:19 2021
