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

User:   hhkri@x034.nifl.fysik.dtu.dk
Date:   Wed Jun 22 14:47:59 2022
Arch:   x86_64
Pid:    1475
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: 232.58 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   |            H  Cu |  
 |    |    Cu    Cu    Cu|  
 |    |  H               |  
 |    Cu    CCu   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     1.166556    1.491537   14.194796    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452371    3.711062   14.168009    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.725934    1.489793   14.199347    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.004188    3.711715   14.215406    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310960    4.454042   16.279537    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.032157    2.208404   16.291864    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742386    4.449265   16.380701    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443602    2.220552   16.315599    ( 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     3.729503    5.922439   14.220425    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018256    8.157889   14.187103    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299508    5.932672   14.194377    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580572    8.160970   14.184226    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591528    6.676025   16.279022    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.299074    8.894292   16.283910    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015798    6.680165   16.286851    ( 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     6.297773    1.484803   14.186649    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596251    3.711429   14.196290    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172038    4.443358   16.310497    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.566540    2.213209   16.271714    ( 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     1.162260    5.928866   14.201578    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445256    8.159045   14.180976    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726949    8.905002   16.262894    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441317    6.703832   16.281447    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156232    8.907350   16.258601    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288117    1.214907   20.030113    ( 0.0000,  0.0000,  0.0000)
  49 H      6.983620    2.063098   19.153754    ( 0.0000,  0.0000,  0.0000)
  50 H      5.868054    2.066562   21.041797    ( 0.0000,  0.0000,  0.0000)
  51 H      2.924355    4.257603   19.972201    ( 0.0000,  0.0000,  0.0000)
  52 H      2.454497    3.673290   17.237136    ( 0.0000,  0.0000,  0.0000)
  53 H      0.630884    3.563542   20.083230    ( 0.0000,  0.0000,  0.0000)
  54 H      0.961727    4.676150   19.034220    ( 0.0000,  0.0000,  0.0000)
  55 H      4.518196    1.276838   20.890640    ( 0.0000,  0.0000,  0.0000)
  56 H      4.248580    3.432096   20.305075    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437188    5.902157   20.799707    ( 0.0000,  0.0000,  0.0000)
  58 H      6.726993    6.644862   20.960748    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802541    8.696791   20.040651    ( 0.0000,  0.0000,  0.0000)
  60 H      4.014655    8.839898   19.041394    ( 0.0000,  0.0000,  0.0000)
  61 H      0.599564    7.820871   20.430584    ( 0.0000,  0.0000,  0.0000)
  62 H      0.976540    8.442044   18.949714    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690017    5.595110   20.440673    ( 0.0000,  0.0000,  0.0000)
  64 H      4.608318    7.192466   20.563943    ( 0.0000,  0.0000,  0.0000)
  65 O      7.471552    2.098282   20.010790    ( 0.0000,  0.0000,  0.0000)
  66 O      3.899429    4.217834   19.757559    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095713    8.672021   19.903420    ( 0.0000,  0.0000,  0.0000)
  68 O      4.894672    2.136697   21.232625    ( 0.0000,  0.0000,  0.0000)
  69 O      0.033116    6.778739   21.066667    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822496    8.713408   20.000761    ( 0.0000,  0.0000,  0.0000)
  71 O      1.103484    4.458848   19.986961    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154473    6.402934   20.832189    ( 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  14:49:25  +0.57   +inf  -317.588056    3             
iter:   2  14:49:59  -1.20  -1.12  -319.368680    38            
iter:   3  14:50:34  -1.00  -1.12  -313.936680    35            
iter:   4  14:51:08  -0.25  -1.14  -352.789506    36            
iter:   5  14:51:42  -1.86  -1.23  -302.940230    36            
iter:   6  14:52:16  -1.40  -1.46  -277.681216    35            
iter:   7  14:52:50  -1.81  -1.61  -271.207079    35            
iter:   8  14:53:24  -2.54  -1.65  -272.632257    33            
iter:   9  14:53:58  -1.37  -1.64  -274.780413    3             
iter:  10  14:54:32  -1.56  -1.55  -275.748161    35            
iter:  11  14:55:06  -1.74  -1.62  -274.656244    35            
iter:  12  14:55:40  -1.62  -1.79  -271.836248    4             
iter:  13  14:56:14  -1.77  -1.89  -270.011107    35            
iter:  14  14:56:48  -2.65  -1.95  -267.571334    4             
iter:  15  14:57:22  -3.10  -2.22  -267.129149    4             
iter:  16  14:57:56  -2.68  -2.34  -267.120044    35            
iter:  17  14:58:30  -3.14  -2.23  -266.671924    4             
iter:  18  14:59:04  -2.95  -2.49  -266.700243    34            
iter:  19  14:59:38  -2.85  -2.29  -266.475509    4             
iter:  20  15:00:13  -3.88  -2.53  -266.413878    3             
iter:  21  15:00:47  -4.48  -2.64  -266.411450    3             
iter:  22  15:01:21  -3.58  -2.70  -266.429404    35            
iter:  23  15:01:55  -4.20  -2.86  -266.396162    4             
iter:  24  15:02:29  -4.53  -3.05  -266.388836    3             
iter:  25  15:03:03  -4.78  -3.22  -266.386455    3             
iter:  26  15:03:37  -5.03  -3.28  -266.386914    3             
iter:  27  15:04:11  -5.88  -3.40  -266.386493    3             
iter:  28  15:04:45  -5.04  -3.43  -266.387203    3             
iter:  29  15:05:19  -5.50  -3.50  -266.386223    3             
iter:  30  15:05:53  -6.60  -3.86  -266.386123    3             
iter:  31  15:06:27  -5.79  -3.89  -266.385961    3             
iter:  32  15:07:02  -6.61  -4.06  -266.385972    2             
iter:  33  15:07:36  -6.85  -4.14  -266.385913    2             
iter:  34  15:08:10  -6.83  -4.22  -266.385907    3             
iter:  35  15:08:44  -6.97  -4.36  -266.385936    3             
iter:  36  15:09:18  -7.13  -4.51  -266.385946    2             
iter:  37  15:09:52  -7.61  -4.62  -266.385942    2             

Converged after 37 iterations.

Dipole moment: (31.092988, 27.187425, -0.856819) |e|*Ang

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

Kinetic:       -607.195190
Potential:     +455.298037
External:        +0.000000
XC:            -125.109850
Entropy (-ST):   -0.540310
Local:          +10.891216
--------------------------
Free energy:   -266.656097
Extrapolated:  -266.385942

Dipole-layer corrected work functions: 4.809254, 7.067442 eV

Fermi level: -3.73091

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -4.00887    0.23539
  0   295     -3.89551    0.20959
  0   296     -3.86085    0.19643
  0   297     -3.74916    0.13637

  1   294     -4.14555    0.24611
  1   295     -4.01595    0.23633
  1   296     -3.96125    0.22729
  1   297     -3.84224    0.18818


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

Initializing position-dependent things.

Timing:                              incl.     excl.
-----------------------------------------------------------
Hamiltonian:                         2.650     0.011   0.0% |
 Atomic:                             0.229     0.032   0.0% |
  XC Correction:                     0.197     0.197   0.0% |
 Calculate atomic Hamiltonians:      1.649     1.649   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:                         0.633     0.633   0.0% |
LCAO initialization:                45.676     0.163   0.0% |
 LCAO eigensolver:                   6.998     0.001   0.0% |
  Calculate projections:             0.045     0.045   0.0% |
  DenseAtomicCorrection:             0.055     0.055   0.0% |
  Distribute overlap matrix:         0.003     0.003   0.0% |
  Orbital Layouts:                   0.189     0.189   0.0% |
  Potential matrix:                  6.687     6.687   0.5% |
  Sum over cells:                    0.017     0.017   0.0% |
 LCAO to grid:                      35.987    35.987   2.7% ||
 Set positions (LCAO WFS):           2.529     0.626   0.0% |
  Basic WFS set positions:           0.003     0.003   0.0% |
  Basis functions set positions:     0.001     0.001   0.0% |
  P tci:                             1.412     1.412   0.1% |
  ST tci:                            0.320     0.320   0.0% |
  mktci:                             0.169     0.169   0.0% |
PWDescriptor:                        0.088     0.088   0.0% |
Redistribute:                        0.008     0.008   0.0% |
SCF-cycle:                        1257.911    19.671   1.5% ||
 Davidson:                        1032.888   309.081  23.4% |--------|
  Apply H:                          87.739    85.762   6.5% |--|
   HMM T:                            1.977     1.977   0.1% |
  Subspace diag:                   163.842     0.009   0.0% |
   calc_h_matrix:                  113.426    26.088   2.0% ||
    Apply H:                        87.338    85.297   6.5% |--|
     HMM T:                          2.041     2.041   0.2% |
   diagonalize:                      2.028     2.028   0.2% |
   rotate_psi:                      48.379    48.379   3.7% ||
  calc. matrices:                  348.008   173.866  13.2% |----|
   Apply H:                        174.142   170.222  12.9% |----|
    HMM T:                           3.920     3.920   0.3% |
  diagonalize:                      27.705    27.705   2.1% ||
  rotate_psi:                       96.512    96.512   7.3% |--|
 Density:                          109.488     0.001   0.0% |
  Atomic density matrices:           0.475     0.475   0.0% |
  Mix:                              61.285    61.285   4.6% |-|
  Multipole moments:                 0.049     0.049   0.0% |
  Pseudo density:                   47.679    47.677   3.6% ||
   Symmetrize density:               0.002     0.002   0.0% |
 Hamiltonian:                       92.821     0.395   0.0% |
  Atomic:                            8.331     1.229   0.1% |
   XC Correction:                    7.102     7.102   0.5% |
  Calculate atomic Hamiltonians:    58.350    58.350   4.4% |-|
  Communicate:                       0.007     0.007   0.0% |
  Poisson:                           2.600     2.600   0.2% |
  XC 3D grid:                       23.138    23.138   1.8% ||
 Orthonormalize:                     3.043     0.000   0.0% |
  calc_s_matrix:                     0.364     0.364   0.0% |
  inverse-cholesky:                  0.020     0.020   0.0% |
  projections:                       1.970     1.970   0.1% |
  rotate_psi_s:                      0.688     0.688   0.1% |
Set symmetry:                        0.001     0.001   0.0% |
Other:                              11.859    11.859   0.9% |
-----------------------------------------------------------
Total:                                      1318.193 100.0%

Date: Wed Jun 22 15:09:58 2022
