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

User:   hhkri@a019.nifl.fysik.dtu.dk
Date:   Tue Feb 15 03:20:20 2022
Arch:   x86_64
Pid:    39462
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:  80

Input parameters:
  basis: dzp
  kpts: [4 4 1]
  mode: {ecut: 600.0,
         gammacentered: False,
         name: pw}
  xc: BEEF-vdW

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

  LCAO basis set for Cu:
    Name: dzp
    File: /home/modules/software/GPAW-setups/0.9.20000/Cu.dzp.basis.gz
    Number of radial functions: 5
    Number of spherical harmonics: 15
      l=0, rc=8.9688 Bohr: 4s-sz confined orbital
      l=2, rc=5.1719 Bohr: 3d-sz confined orbital
      l=0, rc=5.3281 Bohr: 4s-dz split-valence wave
      l=2, rc=3.1406 Bohr: 3d-dz split-valence wave
      l=1, rc=8.9688 Bohr: p-type Gaussian polarization

Reference energy: -3241544.532561

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): 2

  ( 1  0  0)  ( 1  0  0)
  ( 0  1  0)  ( 0 -1  0)
  ( 0  0  1)  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
4 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000    0.12500000    0.00000000          4/16
   1:     0.12500000    0.37500000    0.00000000          4/16
   2:     0.37500000    0.12500000    0.00000000          4/16
   3:     0.37500000    0.37500000    0.00000000          4/16

Wave functions: Plane wave expansion
  Cutoff energy: 600.000 eV
  Number of coefficients (min, max): 66642, 66743
  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: 45*42*196 grid
  Fine grid: 90*84*392 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 90*84*392 grid
  Using the BEEF-vdW Exchange-Correlation functional
 

XC parameters: BEEF-vdW with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 266.72 MiB
  Calculator: 1044.43 MiB
    Density: 8.71 MiB
      Arrays: 3.71 MiB
      Localized functions: 3.53 MiB
      Mixer: 1.47 MiB
    Hamiltonian: 2.50 MiB
      Arrays: 2.43 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.07 MiB
    Wavefunctions: 1033.22 MiB
      Arrays psit_nG: 488.84 MiB
      Eigensolver: 529.10 MiB
      Projections: 0.47 MiB
      Projectors: 0.38 MiB
      PW-descriptor: 14.42 MiB

Total number of cores used: 80
Parallelization over k-points: 4
Domain decomposition: 2 x 2 x 5

Number of atoms: 72
Number of atomic orbitals: 1080
Number of bands in calculation: 480
Bands to converge: occupied states only
Number of valence electrons: 792

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
  480 bands from LCAO basis set

      .------------------.  
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 |    |  Cu    Cu    Cu  |  
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 |Cu  CuCu  CuCu   Cu    |  
 |  Cu|  CuCu  CuCu  Cu  |  
 |    |                  |  
 |Cu  CuCu  CuCu   Cu    |  
 |  Cu|  CuCu  CuCu  Cu  |  
 |    |                  |  
 |Cu  | Cu    Cu         |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |                  |  
 |Cu  | Cu    Cu         |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |                  |  
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 |CuCuCuCu CCuCu CuCu    |  
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 |Cu  | Cu    Cu         |  
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 |    .------------------.  
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 *------------------*       

Positions:
   0 Cu     2.893960    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.585459    1.850500   11.308501    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.202462    1.850500   11.308501    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.276958    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.276958    0.000000   12.617002    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.202462    1.850500   13.925503    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.585459    1.850500   13.925503    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.893960    0.000000   12.617002    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.893960    0.000000   15.234004    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.585459    1.850500   16.542505    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202462    1.850500   16.542505    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.276958    0.000000   15.234004    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.276958    0.000000   17.851007    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202462    1.850500   19.159508    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.585459    1.850500   19.159508    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.893960    0.000000   17.851007    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.893960    0.000000   20.468009    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.585459    1.850500   21.776510    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.202462    1.850500   21.776510    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.276958    0.000000   20.468009    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.276958    0.000000   23.085011    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.202462    1.850500   24.393512    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.585459    1.850500   24.393512    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.893960    0.000000   23.085011    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.893960    3.701000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.585459    5.551500   11.308501    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.202462    5.551500   11.308501    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.276958    3.701000   10.000000    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.276958    3.701000   12.617002    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202462    5.551500   13.925503    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.585459    5.551500   13.925503    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.893960    3.701000   12.617002    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.893960    3.701000   15.234004    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.585459    5.551500   16.542505    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202462    5.551500   16.542505    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.276958    3.701000   15.234004    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.276958    3.701000   17.851007    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.202462    5.551500   19.159508    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585459    5.551500   19.159508    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.893960    3.701000   17.851007    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.893960    3.701000   20.468009    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.585459    5.551500   21.776510    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.202462    5.551500   21.776510    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.276958    3.701000   20.468009    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.276958    3.701000   23.085011    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.202462    5.551500   24.393512    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.585459    5.551500   24.393512    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.893960    3.701000   23.085011    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.819464    1.850500   11.308501    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.510963    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.510963    0.000000   12.617002    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.819464    1.850500   13.925503    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819464    1.850500   16.542505    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.510963    0.000000   15.234004    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.510963    0.000000   17.851007    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.819464    1.850500   19.159508    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.819464    1.850500   21.776510    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.510963    0.000000   20.468009    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.510963    0.000000   23.085011    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.819464    1.850500   24.393512    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.819464    5.551500   11.308501    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.510963    3.701000   10.000000    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.510963    3.701000   12.617002    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.819464    5.551500   13.925503    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.819464    5.551500   16.542505    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.510963    3.701000   15.234004    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.510963    3.701000   17.851007    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.819464    5.551500   19.159508    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.819464    5.551500   21.776510    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.510963    3.701000   20.468009    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.510963    3.701000   23.085011    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.819464    5.551500   24.393512    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:20:56  +0.11   +inf  -5488.927712    4             
iter:   2  03:21:05  -1.64  -1.21  -5474.593917    36            
iter:   3  03:21:14  -0.99  -1.28  -5470.773010    36            
iter:   4  03:21:23  -1.29  -1.43  -5454.510674    34            
iter:   5  03:21:31  -2.41  -1.65  -5454.240249    3             
iter:   6  03:21:40  -1.64  -1.67  -5468.698107    31            
iter:   7  03:21:49  -2.11  -1.66  -5453.460999    3             
iter:   8  03:21:58  -2.87  -1.96  -5453.448543    4             
iter:   9  03:22:07  -2.86  -1.95  -5451.879502    4             
iter:  10  03:22:15  -3.05  -2.09  -5452.720945    2             
iter:  11  03:22:24  -3.76  -2.10  -5452.647461    3             
iter:  12  03:22:33  -2.73  -2.15  -5451.378772    4             
iter:  13  03:22:42  -2.85  -2.43  -5451.217207    3             
iter:  14  03:22:51  -2.98  -2.52  -5451.108590    4             
iter:  15  03:23:00  -3.83  -2.76  -5451.032029    4             
iter:  16  03:23:08  -4.89  -3.04  -5451.013004    3             
iter:  17  03:23:17  -4.76  -3.24  -5451.009332    3             
iter:  18  03:23:26  -4.43  -3.29  -5451.015048    3             
iter:  19  03:23:35  -5.54  -3.21  -5451.016650    3             
iter:  20  03:23:44  -5.32  -3.19  -5451.010804    3             
iter:  21  03:23:52  -5.33  -3.31  -5451.006826    3             
iter:  22  03:24:01  -5.65  -3.52  -5451.008891    2             
iter:  23  03:24:10  -5.92  -3.42  -5451.006758    2             
iter:  24  03:24:19  -6.12  -3.58  -5451.006554    3             
iter:  25  03:24:28  -5.49  -3.66  -5451.005898    3             
iter:  26  03:24:36  -6.33  -3.88  -5451.005565    2             
iter:  27  03:24:45  -6.58  -4.28  -5451.005506    2             
iter:  28  03:24:54  -6.88  -4.33  -5451.005499    2             
iter:  29  03:25:03  -7.73  -4.51  -5451.005498    2             

Converged after 29 iterations.

Dipole moment: (-70.386639, -0.000000, 0.000795) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3241544.532561)

Kinetic:       +488.274023
Potential:     -551.473394
External:        +0.000000
XC:            -5386.432046
Entropy (-ST):   -0.727299
Local:           -1.010431
--------------------------
Free energy:   -5451.369147
Extrapolated:  -5451.005498

Fermi level: 0.74201

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   394      0.36849    0.48834
  0   395      0.43481    0.47786
  0   396      0.53250    0.44521
  0   397      0.57678    0.41960

  1   394      0.63858    0.36887
  1   395      0.65092    0.35659
  1   396      0.71212    0.28709
  1   397      0.87196    0.10712


No gap

Forces in eV/Ang:
  0 Cu    0.00047    0.00000    0.26161
  1 Cu    0.00020    0.00000   -0.28535
  2 Cu    0.00020   -0.00000   -0.28535
  3 Cu    0.00047    0.00000    0.26161
  4 Cu    0.00034    0.00000   -0.01092
  5 Cu    0.00011    0.00000   -0.02304
  6 Cu    0.00011    0.00000   -0.02304
  7 Cu    0.00034    0.00000   -0.01092
  8 Cu    0.00024    0.00000    0.01315
  9 Cu    0.00004   -0.00000   -0.01582
 10 Cu    0.00004   -0.00000   -0.01582
 11 Cu    0.00024    0.00000    0.01315
 12 Cu    0.00022    0.00000    0.01612
 13 Cu    0.00007   -0.00000   -0.01233
 14 Cu    0.00007    0.00000   -0.01233
 15 Cu    0.00022    0.00000    0.01612
 16 Cu    0.00028    0.00000    0.02161
 17 Cu    0.00016   -0.00000    0.01257
 18 Cu    0.00016    0.00000    0.01257
 19 Cu    0.00028    0.00000    0.02161
 20 Cu    0.00038    0.00000    0.28289
 21 Cu    0.00025    0.00000   -0.26282
 22 Cu    0.00025   -0.00000   -0.26282
 23 Cu    0.00038    0.00000    0.28289
 24 Cu    0.00047    0.00000    0.26161
 25 Cu    0.00020   -0.00000   -0.28535
 26 Cu    0.00020    0.00000   -0.28535
 27 Cu    0.00047    0.00000    0.26161
 28 Cu    0.00034    0.00000   -0.01091
 29 Cu    0.00011   -0.00000   -0.02304
 30 Cu    0.00011   -0.00000   -0.02304
 31 Cu    0.00034    0.00000   -0.01092
 32 Cu    0.00024    0.00000    0.01315
 33 Cu    0.00004    0.00000   -0.01582
 34 Cu    0.00004    0.00000   -0.01582
 35 Cu    0.00024    0.00000    0.01315
 36 Cu    0.00022    0.00000    0.01612
 37 Cu    0.00007    0.00000   -0.01233
 38 Cu    0.00007   -0.00000   -0.01233
 39 Cu    0.00022    0.00000    0.01612
 40 Cu    0.00028    0.00000    0.02161
 41 Cu    0.00016    0.00000    0.01257
 42 Cu    0.00016   -0.00000    0.01257
 43 Cu    0.00028    0.00000    0.02161
 44 Cu    0.00038    0.00000    0.28289
 45 Cu    0.00025   -0.00000   -0.26282
 46 Cu    0.00025    0.00000   -0.26282
 47 Cu    0.00038    0.00000    0.28289
 48 Cu    0.00020    0.00000   -0.28535
 49 Cu    0.00047    0.00000    0.26161
 50 Cu    0.00034    0.00000   -0.01092
 51 Cu    0.00011   -0.00000   -0.02304
 52 Cu    0.00004   -0.00000   -0.01582
 53 Cu    0.00024    0.00000    0.01315
 54 Cu    0.00022    0.00000    0.01612
 55 Cu    0.00007    0.00000   -0.01233
 56 Cu    0.00016   -0.00000    0.01257
 57 Cu    0.00028    0.00000    0.02161
 58 Cu    0.00038    0.00000    0.28289
 59 Cu    0.00025   -0.00000   -0.26282
 60 Cu    0.00020   -0.00000   -0.28535
 61 Cu    0.00047    0.00000    0.26161
 62 Cu    0.00034    0.00000   -0.01092
 63 Cu    0.00011    0.00000   -0.02304
 64 Cu    0.00004    0.00000   -0.01582
 65 Cu    0.00024    0.00000    0.01315
 66 Cu    0.00022    0.00000    0.01612
 67 Cu    0.00007   -0.00000   -0.01233
 68 Cu    0.00016    0.00000    0.01257
 69 Cu    0.00028    0.00000    0.02161
 70 Cu    0.00038    0.00000    0.28289
 71 Cu    0.00025    0.00000   -0.26282

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
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 |    |  Cu    Cu    Cu  |  
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 |  CuCu   CCu   CuCu    |  
 |    |  Cu    Cu    Cu  |  
 |    |                  |  
 |Cu  CuCu  CuCu   Cu    |  
 |  Cu|  CuCu  CuCu  Cu  |  
 |    |                  |  
 |Cu  CuCu  CuCu   Cu    |  
 |  Cu|  CuCu  CuCu  Cu  |  
 |    |                  |  
 |Cu  | Cu    Cu         |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |                  |  
 |Cu  | Cu    Cu         |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |                  |  
 |    |                  |  
 |CuCuCuCu CCuCu CuCu    |  
 |    |                  |  
 |    |                  |  
 |Cu  | Cu    Cu         |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.894008    0.000000   10.026161    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.585479    1.850500   11.279966    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.202481    1.850500   11.279966    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.277005    0.000000   10.026161    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.276992    0.000000   12.615911    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.202473    1.850500   13.923200    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.585470    1.850500   13.923200    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.893994    0.000000   12.615911    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.893985    0.000000   15.235320    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.585464    1.850500   16.540924    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202466    1.850500   16.540924    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.276982    0.000000   15.235320    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.276980    0.000000   17.852619    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202468    1.850500   19.158275    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.585466    1.850500   19.158275    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.893982    0.000000   17.852619    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.893989    0.000000   20.470169    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.585475    1.850500   21.777767    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.202477    1.850500   21.777767    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.276987    0.000000   20.470169    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.276996    0.000000   23.113300    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.202487    1.850500   24.367230    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.585485    1.850500   24.367230    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.893998    0.000000   23.113300    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.894008    3.701000   10.026161    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.585479    5.551500   11.279966    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.202481    5.551500   11.279966    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.277005    3.701000   10.026161    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.276992    3.701000   12.615911    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202473    5.551500   13.923200    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.585470    5.551500   13.923200    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.893994    3.701000   12.615911    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.893985    3.701000   15.235320    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.585464    5.551500   16.540924    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202466    5.551500   16.540924    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.276982    3.701000   15.235320    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.276980    3.701000   17.852619    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.202468    5.551500   19.158275    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585466    5.551500   19.158275    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.893982    3.701000   17.852619    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.893989    3.701000   20.470169    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.585475    5.551500   21.777767    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.202477    5.551500   21.777767    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.276987    3.701000   20.470170    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.276996    3.701000   23.113300    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.202487    5.551500   24.367230    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.585485    5.551500   24.367230    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.893998    3.701000   23.113300    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.819483    1.850500   11.279966    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.511010    0.000000   10.026161    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.510996    0.000000   12.615911    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.819475    1.850500   13.923200    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819468    1.850500   16.540924    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.510987    0.000000   15.235320    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.510984    0.000000   17.852619    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.819471    1.850500   19.158275    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.819480    1.850500   21.777767    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.510991    0.000000   20.470170    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.511000    0.000000   23.113300    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.819489    1.850500   24.367230    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.819483    5.551500   11.279966    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.511010    3.701000   10.026161    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.510996    3.701000   12.615911    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.819475    5.551500   13.923200    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.819468    5.551500   16.540924    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.510987    3.701000   15.235320    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.510984    3.701000   17.852619    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.819471    5.551500   19.158275    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.819480    5.551500   21.777767    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.510991    3.701000   20.470170    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.511000    3.701000   23.113300    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.819489    5.551500   24.367230    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:25:16  -1.95   +inf  -5457.049983    36            
iter:   2  03:25:24  -1.79  -1.88  -5453.719081    37            
iter:   3  03:25:33  -2.80  -2.13  -5451.186697    34            
iter:   4  03:25:42  -3.91  -2.82  -5451.198938    3             
iter:   5  03:25:51  -4.37  -2.86  -5451.181243    3             
iter:   6  03:26:00  -4.10  -2.94  -5451.150721    3             
iter:   7  03:26:09  -4.76  -3.28  -5451.146146    3             
iter:   8  03:26:17  -5.17  -3.48  -5451.145822    3             
iter:   9  03:26:26  -5.44  -3.56  -5451.145123    3             
iter:  10  03:26:35  -5.45  -3.74  -5451.145520    3             
iter:  11  03:26:44  -5.92  -3.72  -5451.145427    2             
iter:  12  03:26:53  -5.55  -3.73  -5451.144555    2             
iter:  13  03:27:02  -6.12  -3.89  -5451.144414    3             
iter:  14  03:27:10  -6.31  -4.06  -5451.144299    2             
iter:  15  03:27:19  -6.17  -4.18  -5451.144332    3             
iter:  16  03:27:28  -6.58  -4.46  -5451.144229    2             
iter:  17  03:27:37  -7.44  -4.50  -5451.144258    2             

Converged after 17 iterations.

Dipole moment: (-70.395325, -0.000000, 0.002776) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3241544.532561)

Kinetic:       +489.429204
Potential:     -552.401465
External:        +0.000000
XC:            -5386.797334
Entropy (-ST):   -0.723983
Local:           -1.012671
--------------------------
Free energy:   -5451.506249
Extrapolated:  -5451.144258

Fermi level: 0.73420

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   394      0.36183    0.48821
  0   395      0.42866    0.47751
  0   396      0.51641    0.44912
  0   397      0.54893    0.43222

  1   394      0.63204    0.36764
  1   395      0.64123    0.35851
  1   396      0.72215    0.26505
  1   397      0.86632    0.10531


No gap

Forces in eV/Ang:
  0 Cu    0.00035    0.00000    0.14203
  1 Cu    0.00011    0.00000   -0.13168
  2 Cu    0.00011   -0.00000   -0.13168
  3 Cu    0.00035    0.00000    0.14203
  4 Cu    0.00029    0.00000   -0.00116
  5 Cu    0.00015   -0.00000   -0.04931
  6 Cu    0.00015    0.00000   -0.04931
  7 Cu    0.00029    0.00000   -0.00116
  8 Cu    0.00020    0.00000   -0.00010
  9 Cu    0.00010    0.00000   -0.00267
 10 Cu    0.00009    0.00000   -0.00267
 11 Cu    0.00020    0.00000   -0.00010
 12 Cu    0.00017    0.00000   -0.00184
 13 Cu    0.00012    0.00000   -0.00457
 14 Cu    0.00012   -0.00000   -0.00457
 15 Cu    0.00017    0.00000   -0.00184
 16 Cu    0.00022    0.00000    0.04783
 17 Cu    0.00020   -0.00000   -0.00317
 18 Cu    0.00020    0.00000   -0.00317
 19 Cu    0.00022    0.00000    0.04783
 20 Cu    0.00018    0.00000    0.13150
 21 Cu    0.00019   -0.00000   -0.14543
 22 Cu    0.00019    0.00000   -0.14543
 23 Cu    0.00018    0.00000    0.13150
 24 Cu    0.00035    0.00000    0.14203
 25 Cu    0.00011   -0.00000   -0.13168
 26 Cu    0.00011    0.00000   -0.13168
 27 Cu    0.00035    0.00000    0.14203
 28 Cu    0.00029    0.00000   -0.00116
 29 Cu    0.00015    0.00000   -0.04931
 30 Cu    0.00015   -0.00000   -0.04931
 31 Cu    0.00029    0.00000   -0.00116
 32 Cu    0.00020    0.00000   -0.00010
 33 Cu    0.00010   -0.00000   -0.00267
 34 Cu    0.00009   -0.00000   -0.00267
 35 Cu    0.00020    0.00000   -0.00010
 36 Cu    0.00017    0.00000   -0.00184
 37 Cu    0.00012   -0.00000   -0.00457
 38 Cu    0.00012    0.00000   -0.00457
 39 Cu    0.00017    0.00000   -0.00184
 40 Cu    0.00022    0.00000    0.04783
 41 Cu    0.00020    0.00000   -0.00317
 42 Cu    0.00020   -0.00000   -0.00317
 43 Cu    0.00022    0.00000    0.04783
 44 Cu    0.00018    0.00000    0.13150
 45 Cu    0.00019    0.00000   -0.14543
 46 Cu    0.00019   -0.00000   -0.14543
 47 Cu    0.00018    0.00000    0.13150
 48 Cu    0.00011   -0.00000   -0.13168
 49 Cu    0.00035    0.00000    0.14203
 50 Cu    0.00029    0.00000   -0.00116
 51 Cu    0.00015    0.00000   -0.04931
 52 Cu    0.00010    0.00000   -0.00267
 53 Cu    0.00020    0.00000   -0.00010
 54 Cu    0.00017    0.00000   -0.00184
 55 Cu    0.00012    0.00000   -0.00457
 56 Cu    0.00020    0.00000   -0.00317
 57 Cu    0.00022    0.00000    0.04783
 58 Cu    0.00018    0.00000    0.13150
 59 Cu    0.00019    0.00000   -0.14543
 60 Cu    0.00011    0.00000   -0.13168
 61 Cu    0.00035    0.00000    0.14203
 62 Cu    0.00029    0.00000   -0.00116
 63 Cu    0.00015   -0.00000   -0.04931
 64 Cu    0.00010   -0.00000   -0.00267
 65 Cu    0.00020    0.00000   -0.00010
 66 Cu    0.00017    0.00000   -0.00184
 67 Cu    0.00012   -0.00000   -0.00457
 68 Cu    0.00020   -0.00000   -0.00317
 69 Cu    0.00022    0.00000    0.04783
 70 Cu    0.00018    0.00000    0.13150
 71 Cu    0.00019   -0.00000   -0.14543

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |  Cu    Cu    Cu  |  
 |    |                  |  
 |  CuCu   CCu   CuCu    |  
 |    |  Cu    Cu    Cu  |  
 |    |                  |  
 |CuCuCuCu CCuCu CuCu    |  
 |    |  Cu    Cu    Cu  |  
 |    |                  |  
 |Cu  CuCu  CuCu   Cu    |  
 |  Cu|  CuCu  CuCu  Cu  |  
 |    |                  |  
 |Cu  | Cu    Cu         |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |                  |  
 |Cu  | Cu    Cu         |  
 |  CuCu   CCu   CuCu    |  
 |    |  Cu    Cu    Cu  |  
 |    |                  |  
 |CuCuCuCu CCuCu CuCu    |  
 |    |                  |  
 |    |                  |  
 |Cu  | Cu    Cu         |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.894056    0.000000   10.052964    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.585499    1.850500   11.250731    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.202502    1.850500   11.250731    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.277054    0.000000   10.052964    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.277026    0.000000   12.614792    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.202484    1.850500   13.920839    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.585482    1.850500   13.920839    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.894029    0.000000   12.614792    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.894009    0.000000   15.236667    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.585468    1.850500   16.539303    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202470    1.850500   16.539303    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277007    0.000000   15.236667    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277002    0.000000   17.854270    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202475    1.850500   19.157012    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.585473    1.850500   19.157012    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894004    0.000000   17.854270    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894018    0.000000   20.472383    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.585491    1.850500   21.779055    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.202494    1.850500   21.779055    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277016    0.000000   20.472383    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.277034    0.000000   23.142283    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.202513    1.850500   24.340303    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.585511    1.850500   24.340303    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.894036    0.000000   23.142283    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.894056    3.701000   10.052964    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.585499    5.551500   11.250731    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.202502    5.551500   11.250731    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.277054    3.701000   10.052963    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.277026    3.701000   12.614792    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202484    5.551500   13.920839    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.585482    5.551500   13.920839    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894029    3.701000   12.614792    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.894009    3.701000   15.236667    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.585468    5.551500   16.539303    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202470    5.551500   16.539303    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277007    3.701000   15.236667    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277002    3.701000   17.854270    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.202475    5.551500   19.157012    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585473    5.551500   19.157012    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894004    3.701000   17.854270    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894018    3.701000   20.472383    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.585491    5.551500   21.779055    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.202494    5.551500   21.779055    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.277016    3.701000   20.472383    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.277034    3.701000   23.142283    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.202513    5.551500   24.340303    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.585511    5.551500   24.340303    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.894036    3.701000   23.142283    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.819504    1.850500   11.250730    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.511058    0.000000   10.052963    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.511031    0.000000   12.614792    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.819486    1.850500   13.920839    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819472    1.850500   16.539303    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.511012    0.000000   15.236668    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.511006    0.000000   17.854270    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.819478    1.850500   19.157012    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.819496    1.850500   21.779055    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.511020    0.000000   20.472383    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.511039    0.000000   23.142283    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.819515    1.850500   24.340303    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.819504    5.551500   11.250730    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.511058    3.701000   10.052964    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.511031    3.701000   12.614792    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.819486    5.551500   13.920839    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.819472    5.551500   16.539303    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.511012    3.701000   15.236667    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.511006    3.701000   17.854270    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.819478    5.551500   19.157012    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.819496    5.551500   21.779055    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.511020    3.701000   20.472383    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.511039    3.701000   23.142283    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.819515    5.551500   24.340303    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:27:50  -1.95   +inf  -5457.223945    34            
iter:   2  03:27:58  -1.76  -1.88  -5455.427980    35            
iter:   3  03:28:07  -2.46  -2.03  -5452.990890    33            
iter:   4  03:28:16  -3.21  -2.15  -5451.244277    3             
iter:   5  03:28:25  -4.42  -2.85  -5451.215756    3             
iter:   6  03:28:34  -4.10  -2.94  -5451.195756    3             
iter:   7  03:28:42  -4.85  -3.29  -5451.192911    3             
iter:   8  03:28:51  -4.87  -3.39  -5451.191466    3             
iter:   9  03:29:00  -5.45  -3.56  -5451.190275    3             
iter:  10  03:29:09  -5.22  -3.78  -5451.190571    3             
iter:  11  03:29:18  -5.92  -3.83  -5451.190170    2             
iter:  12  03:29:26  -6.11  -3.92  -5451.190102    3             
iter:  13  03:29:35  -5.82  -3.99  -5451.189950    2             
iter:  14  03:29:44  -7.06  -4.42  -5451.189908    2             
iter:  15  03:29:53  -6.90  -4.41  -5451.189844    2             
iter:  16  03:30:02  -7.55  -4.50  -5451.189833    2             

Converged after 16 iterations.

Dipole moment: (-70.406938, -0.000000, 0.000591) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3241544.532561)

Kinetic:       +491.561139
Potential:     -554.141879
External:        +0.000000
XC:            -5387.270999
Entropy (-ST):   -0.720459
Local:           -0.977865
--------------------------
Free energy:   -5451.550062
Extrapolated:  -5451.189833

Fermi level: 0.72573

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   394      0.35417    0.48812
  0   395      0.42138    0.47725
  0   396      0.49889    0.45311
  0   397      0.52306    0.44179

  1   394      0.61057    0.37990
  1   395      0.64374    0.34711
  1   396      0.73128    0.24306
  1   397      0.85946    0.10397


No gap

Forces in eV/Ang:
  0 Cu    0.00020    0.00000    0.00376
  1 Cu    0.00026   -0.00000    0.01999
  2 Cu    0.00026    0.00000    0.01999
  3 Cu    0.00021    0.00000    0.00376
  4 Cu    0.00025    0.00000    0.01975
  5 Cu    0.00019   -0.00000   -0.07189
  6 Cu    0.00019   -0.00000   -0.07189
  7 Cu    0.00025    0.00000    0.01975
  8 Cu    0.00017    0.00000   -0.01646
  9 Cu    0.00015   -0.00000    0.01211
 10 Cu    0.00015    0.00000    0.01211
 11 Cu    0.00017    0.00000   -0.01646
 12 Cu    0.00013    0.00000   -0.01299
 13 Cu    0.00018    0.00000    0.01498
 14 Cu    0.00018   -0.00000    0.01498
 15 Cu    0.00013    0.00000   -0.01298
 16 Cu    0.00017    0.00000    0.07372
 17 Cu    0.00025   -0.00000   -0.02393
 18 Cu    0.00025    0.00000   -0.02393
 19 Cu    0.00017    0.00000    0.07372
 20 Cu    0.00021    0.00000   -0.01735
 21 Cu    0.00013    0.00000   -0.00310
 22 Cu    0.00013    0.00000   -0.00310
 23 Cu    0.00021    0.00000   -0.01735
 24 Cu    0.00020    0.00000    0.00376
 25 Cu    0.00026    0.00000    0.01999
 26 Cu    0.00026   -0.00000    0.01999
 27 Cu    0.00020    0.00000    0.00376
 28 Cu    0.00025    0.00000    0.01975
 29 Cu    0.00019    0.00000   -0.07189
 30 Cu    0.00019    0.00000   -0.07189
 31 Cu    0.00025    0.00000    0.01975
 32 Cu    0.00016    0.00000   -0.01646
 33 Cu    0.00015    0.00000    0.01211
 34 Cu    0.00015   -0.00000    0.01211
 35 Cu    0.00017    0.00000   -0.01646
 36 Cu    0.00013    0.00000   -0.01299
 37 Cu    0.00018   -0.00000    0.01498
 38 Cu    0.00018    0.00000    0.01498
 39 Cu    0.00013    0.00000   -0.01298
 40 Cu    0.00017    0.00000    0.07372
 41 Cu    0.00025    0.00000   -0.02393
 42 Cu    0.00025   -0.00000   -0.02393
 43 Cu    0.00017    0.00000    0.07372
 44 Cu    0.00021    0.00000   -0.01735
 45 Cu    0.00013   -0.00000   -0.00310
 46 Cu    0.00013   -0.00000   -0.00310
 47 Cu    0.00021    0.00000   -0.01735
 48 Cu    0.00026    0.00000    0.01999
 49 Cu    0.00020    0.00000    0.00376
 50 Cu    0.00025    0.00000    0.01975
 51 Cu    0.00019   -0.00000   -0.07189
 52 Cu    0.00015    0.00000    0.01211
 53 Cu    0.00016    0.00000   -0.01646
 54 Cu    0.00013    0.00000   -0.01298
 55 Cu    0.00018   -0.00000    0.01498
 56 Cu    0.00025   -0.00000   -0.02393
 57 Cu    0.00017    0.00000    0.07372
 58 Cu    0.00021    0.00000   -0.01735
 59 Cu    0.00013    0.00000   -0.00310
 60 Cu    0.00026   -0.00000    0.01999
 61 Cu    0.00020    0.00000    0.00376
 62 Cu    0.00025    0.00000    0.01975
 63 Cu    0.00019    0.00000   -0.07189
 64 Cu    0.00015   -0.00000    0.01211
 65 Cu    0.00016    0.00000   -0.01646
 66 Cu    0.00013    0.00000   -0.01298
 67 Cu    0.00018    0.00000    0.01498
 68 Cu    0.00025    0.00000   -0.02393
 69 Cu    0.00017    0.00000    0.07372
 70 Cu    0.00021    0.00000   -0.01735
 71 Cu    0.00013   -0.00000   -0.00310

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |  Cu    Cu    Cu  |  
 |    |                  |  
 |  CuCu   CCu   CuCu    |  
 |    |  Cu    Cu    Cu  |  
 |    |                  |  
 |CuCuCuCu CCuCu CuCu    |  
 |    |  Cu    Cu    Cu  |  
 |    |                  |  
 |Cu  CuCu  CuCu   Cu    |  
 |  Cu|  CuCu  CuCu  Cu  |  
 |    |                  |  
 |Cu  | Cu    Cu         |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |                  |  
 |Cu  | Cu    Cu         |  
 |  CuCu   CCu   CuCu    |  
 |    |  Cu    Cu    Cu  |  
 |    |                  |  
 |CuCuCuCu CCuCu CuCu    |  
 |    |                  |  
 |    |                  |  
 |Cu  | Cu    Cu         |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.894077    0.000000   10.053807    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.585525    1.850500   11.252166    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.202527    1.850500   11.252166    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.277075    0.000000   10.053807    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.277051    0.000000   12.616703    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.202503    1.850500   13.913769    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.585500    1.850500   13.913769    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.894053    0.000000   12.616703    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.894026    0.000000   15.235082    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.585483    1.850500   16.540458    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202485    1.850500   16.540458    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277024    0.000000   15.235082    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277015    0.000000   17.853030    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202493    1.850500   19.158454    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.585491    1.850500   19.158454    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894017    0.000000   17.853030    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894035    0.000000   20.479630    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.585516    1.850500   21.776738    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.202518    1.850500   21.776738    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277033    0.000000   20.479630    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.277055    0.000000   23.141101    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.202526    1.850500   24.339522    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.585524    1.850500   24.339522    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.894058    0.000000   23.141101    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.894077    3.701000   10.053807    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.585525    5.551500   11.252166    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.202527    5.551500   11.252166    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.277075    3.701000   10.053807    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.277051    3.701000   12.616703    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202503    5.551500   13.913769    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.585500    5.551500   13.913769    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894053    3.701000   12.616703    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.894026    3.701000   15.235082    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.585483    5.551500   16.540458    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202485    5.551500   16.540458    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277024    3.701000   15.235082    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277015    3.701000   17.853030    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.202493    5.551500   19.158454    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585491    5.551500   19.158454    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894017    3.701000   17.853030    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894035    3.701000   20.479630    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.585516    5.551500   21.776738    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.202518    5.551500   21.776738    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.277033    3.701000   20.479630    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.277055    3.701000   23.141101    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.202526    5.551500   24.339522    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.585524    5.551500   24.339522    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.894057    3.701000   23.141101    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.819529    1.850500   11.252166    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.511079    0.000000   10.053807    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.511056    0.000000   12.616703    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.819505    1.850500   13.913769    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819487    1.850500   16.540458    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.511028    0.000000   15.235082    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.511019    0.000000   17.853030    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.819496    1.850500   19.158454    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.819521    1.850500   21.776738    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.511038    0.000000   20.479630    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.511060    0.000000   23.141101    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.819528    1.850500   24.339522    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.819529    5.551500   11.252166    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.511079    3.701000   10.053807    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.511055    3.701000   12.616703    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.819505    5.551500   13.913769    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.819487    5.551500   16.540458    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.511028    3.701000   15.235082    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.511019    3.701000   17.853030    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.819496    5.551500   19.158454    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.819521    5.551500   21.776738    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.511038    3.701000   20.479630    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.511060    3.701000   23.141101    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.819528    5.551500   24.339522    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:30:14  -3.26   +inf  -5451.326739    3             
iter:   2  03:30:23  -3.66  -2.75  -5451.237537    4             
iter:   3  03:30:32  -4.53  -2.98  -5451.206109    3             
iter:   4  03:30:41  -4.41  -3.18  -5451.235243    3             
iter:   5  03:30:50  -4.65  -2.98  -5451.195896    3             
iter:   6  03:30:59  -5.33  -3.69  -5451.194623    3             
iter:   7  03:31:07  -5.54  -3.96  -5451.194904    2             
iter:   8  03:31:16  -6.05  -4.05  -5451.194518    2             
iter:   9  03:31:25  -5.89  -4.22  -5451.194538    2             
iter:  10  03:31:34  -7.18  -4.47  -5451.194474    2             
iter:  11  03:31:43  -6.45  -4.53  -5451.194450    2             
iter:  12  03:31:52  -7.35  -4.70  -5451.194454    2             
iter:  13  03:32:00  -7.77  -4.85  -5451.194452    2             

Converged after 13 iterations.

Dipole moment: (-70.408084, -0.000000, 0.000543) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3241544.532561)

Kinetic:       +491.371858
Potential:     -553.976690
External:        +0.000000
XC:            -5387.263026
Entropy (-ST):   -0.720053
Local:           -0.966567
--------------------------
Free energy:   -5451.554479
Extrapolated:  -5451.194452

Fermi level: 0.72440

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   394      0.35097    0.48833
  0   395      0.42080    0.47709
  0   396      0.50045    0.45187
  0   397      0.51917    0.44309

  1   394      0.60815    0.38090
  1   395      0.64328    0.34619
  1   396      0.72969    0.24339
  1   397      0.85933    0.10299


No gap

Forces in eV/Ang:
  0 Cu    0.00021    0.00000    0.00359
  1 Cu    0.00024   -0.00000    0.01142
  2 Cu    0.00024   -0.00000    0.01141
  3 Cu    0.00021    0.00000    0.00359
  4 Cu    0.00024    0.00000   -0.00372
  5 Cu    0.00017    0.00000   -0.01810
  6 Cu    0.00017   -0.00000   -0.01810
  7 Cu    0.00024    0.00000   -0.00372
  8 Cu    0.00015    0.00000   -0.02055
  9 Cu    0.00015   -0.00000   -0.01008
 10 Cu    0.00015    0.00000   -0.01008
 11 Cu    0.00016    0.00000   -0.02055
 12 Cu    0.00013    0.00000    0.00934
 13 Cu    0.00017    0.00000    0.01930
 14 Cu    0.00017    0.00000    0.01930
 15 Cu    0.00013    0.00000    0.00934
 16 Cu    0.00015    0.00000    0.01808
 17 Cu    0.00025    0.00000    0.00312
 18 Cu    0.00025   -0.00000    0.00312
 19 Cu    0.00015    0.00000    0.01808
 20 Cu    0.00019    0.00000   -0.01090
 21 Cu    0.00014   -0.00000   -0.00404
 22 Cu    0.00014   -0.00000   -0.00404
 23 Cu    0.00019    0.00000   -0.01090
 24 Cu    0.00021    0.00000    0.00359
 25 Cu    0.00024    0.00000    0.01142
 26 Cu    0.00024    0.00000    0.01141
 27 Cu    0.00021    0.00000    0.00359
 28 Cu    0.00024    0.00000   -0.00372
 29 Cu    0.00017   -0.00000   -0.01810
 30 Cu    0.00017    0.00000   -0.01810
 31 Cu    0.00024    0.00000   -0.00372
 32 Cu    0.00016    0.00000   -0.02055
 33 Cu    0.00015    0.00000   -0.01008
 34 Cu    0.00015   -0.00000   -0.01008
 35 Cu    0.00016    0.00000   -0.02055
 36 Cu    0.00013    0.00000    0.00934
 37 Cu    0.00017   -0.00000    0.01930
 38 Cu    0.00017   -0.00000    0.01930
 39 Cu    0.00013    0.00000    0.00934
 40 Cu    0.00015    0.00000    0.01808
 41 Cu    0.00025   -0.00000    0.00312
 42 Cu    0.00025    0.00000    0.00312
 43 Cu    0.00015    0.00000    0.01808
 44 Cu    0.00019    0.00000   -0.01090
 45 Cu    0.00014    0.00000   -0.00404
 46 Cu    0.00014    0.00000   -0.00404
 47 Cu    0.00019    0.00000   -0.01090
 48 Cu    0.00024   -0.00000    0.01142
 49 Cu    0.00021    0.00000    0.00359
 50 Cu    0.00024    0.00000   -0.00372
 51 Cu    0.00017    0.00000   -0.01810
 52 Cu    0.00015   -0.00000   -0.01008
 53 Cu    0.00016    0.00000   -0.02055
 54 Cu    0.00013    0.00000    0.00934
 55 Cu    0.00017    0.00000    0.01930
 56 Cu    0.00025   -0.00000    0.00312
 57 Cu    0.00015    0.00000    0.01808
 58 Cu    0.00019    0.00000   -0.01090
 59 Cu    0.00014    0.00000   -0.00404
 60 Cu    0.00024    0.00000    0.01142
 61 Cu    0.00021    0.00000    0.00359
 62 Cu    0.00024    0.00000   -0.00372
 63 Cu    0.00017   -0.00000   -0.01810
 64 Cu    0.00015    0.00000   -0.01008
 65 Cu    0.00016    0.00000   -0.02055
 66 Cu    0.00013    0.00000    0.00934
 67 Cu    0.00017   -0.00000    0.01930
 68 Cu    0.00025    0.00000    0.00312
 69 Cu    0.00015    0.00000    0.01808
 70 Cu    0.00019    0.00000   -0.01090
 71 Cu    0.00014   -0.00000   -0.00404

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     1.775     1.656   0.2% |
 Symmetrize density:                         0.119     0.119   0.0% |
Forces:                                     11.563    11.563   1.6% ||
Hamiltonian:                                13.975     0.031   0.0% |
 Atomic:                                     0.001     0.001   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              1.088     1.088   0.2% |
 Communicate:                                0.336     0.336   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.004     0.004   0.0% |
 XC 3D grid:                                12.513     1.210   0.2% |
  VdW-DF integral:                          11.303     0.241   0.0% |
   Convolution:                              0.504     0.504   0.1% |
   FFT:                                      0.451     0.451   0.1% |
   gather:                                   2.819     2.819   0.4% |
   hmm1:                                     0.214     0.214   0.0% |
   hmm2:                                     0.456     0.456   0.1% |
   iFFT:                                     0.602     0.602   0.1% |
   potential:                                2.782     0.056   0.0% |
    collect:                                 0.480     0.480   0.1% |
    p1:                                      0.784     0.784   0.1% |
    p2:                                      0.712     0.712   0.1% |
    sum:                                     0.749     0.749   0.1% |
   splines:                                  3.233     3.233   0.5% |
LCAO initialization:                        21.632     0.065   0.0% |
 LCAO eigensolver:                           3.468     0.004   0.0% |
  Calculate projections:                     0.000     0.000   0.0% |
  DenseAtomicCorrection:                     0.000     0.000   0.0% |
  Distribute overlap matrix:                 2.396     2.396   0.3% |
  Orbital Layouts:                           1.048     1.048   0.1% |
  Potential matrix:                          0.007     0.007   0.0% |
  Sum over cells:                            0.013     0.013   0.0% |
 LCAO to grid:                              17.095    17.095   2.4% ||
 Set positions (LCAO WFS):                   1.004     0.739   0.1% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.000     0.000   0.0% |
  ST tci:                                    0.097     0.097   0.0% |
  mktci:                                     0.164     0.164   0.0% |
PWDescriptor:                                0.080     0.080   0.0% |
Redistribute:                                0.002     0.002   0.0% |
SCF-cycle:                                 650.325     0.109   0.0% |
 Davidson:                                 419.211    98.397  14.0% |-----|
  Apply H:                                  32.542    31.358   4.5% |-|
   HMM T:                                    1.184     1.184   0.2% |
  Subspace diag:                            62.102     0.011   0.0% |
   calc_h_matrix:                           40.047     8.111   1.2% |
    Apply H:                                31.936    30.727   4.4% |-|
     HMM T:                                  1.209     1.209   0.2% |
   diagonalize:                              7.230     7.230   1.0% |
   rotate_psi:                              14.814    14.814   2.1% ||
  calc. matrices:                          121.897    57.388   8.2% |--|
   Apply H:                                 64.509    62.038   8.8% |---|
    HMM T:                                   2.471     2.471   0.4% |
  diagonalize:                              72.952    72.952  10.4% |---|
  rotate_psi:                               31.322    31.322   4.5% |-|
 Density:                                   42.547     0.002   0.0% |
  Atomic density matrices:                   0.371     0.371   0.1% |
  Mix:                                      22.280    22.280   3.2% ||
  Multipole moments:                         0.023     0.023   0.0% |
  Pseudo density:                           19.872    16.918   2.4% ||
   Symmetrize density:                       2.953     2.953   0.4% |
 Hamiltonian:                              186.486     0.540   0.1% |
  Atomic:                                    0.019     0.019   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:            19.117    19.117   2.7% ||
  Communicate:                               5.986     5.986   0.9% |
  Poisson:                                   0.072     0.072   0.0% |
  XC 3D grid:                              160.752    20.178   2.9% ||
   VdW-DF integral:                        140.574     4.362   0.6% |
    Convolution:                             8.797     8.797   1.3% ||
    FFT:                                     7.890     7.890   1.1% |
    gather:                                 48.111    48.111   6.8% |--|
    hmm1:                                    3.899     3.899   0.6% |
    hmm2:                                    8.013     8.013   1.1% |
    iFFT:                                   10.675    10.675   1.5% ||
    potential:                              48.828     1.013   0.1% |
     collect:                                7.739     7.739   1.1% |
     p1:                                    13.914    13.914   2.0% ||
     p2:                                    12.647    12.647   1.8% ||
     sum:                                   13.516    13.516   1.9% ||
    splines:                                 0.001     0.001   0.0% |
 Orthonormalize:                             1.973     0.001   0.0% |
  calc_s_matrix:                             0.213     0.213   0.0% |
  inverse-cholesky:                          0.146     0.146   0.0% |
  projections:                               1.196     1.196   0.2% |
  rotate_psi_s:                              0.417     0.417   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                       3.632     3.632   0.5% |
-------------------------------------------------------------------
Total:                                               702.985 100.0%

Date: Tue Feb 15 03:32:03 2022
