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

User:   thorkong@node036.cluster
Date:   Thu Apr 28 13:36:47 2022
Arch:   x86_64
Pid:    61287
Python: 3.6.12
gpaw:   /software/kemi/gpaw/19.8.1/gpaw
_gpaw:  /software/kemi/gpaw/19.8.1/bin/gpaw-python
ase:    /software/kemi/ase/3.19.0/ase (version 3.19.0)
numpy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1)
scipy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1)
libxc:  4.2.3
units:  Angstrom and eV
cores:  32

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: /software/kemi/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: /software/kemi/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: -4322059.376747

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): 88905, 88994
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using Numpy's FFT
  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: 60*42*196 grid
  Fine grid: 120*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 120*84*392 grid
  Using the BEEF-vdW Exchange-Correlation functional
 

XC parameters: BEEF-vdW with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 269.56 MiB
  Calculator: 1861.30 MiB
    Density: 28.71 MiB
      Arrays: 12.25 MiB
      Localized functions: 11.76 MiB
      Mixer: 4.71 MiB
    Hamiltonian: 8.25 MiB
      Arrays: 8.01 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.24 MiB
    Wavefunctions: 1824.34 MiB
      Arrays psit_nG: 866.37 MiB
      Eigensolver: 935.29 MiB
      Projections: 2.10 MiB
      Projectors: 1.27 MiB
      PW-descriptor: 19.31 MiB

Total number of cores used: 32
Parallelization over k-points: 4
Domain decomposition: 2 x 1 x 4

Number of atoms: 96
Number of atomic orbitals: 1440
Number of bands in calculation: 638
Bands to converge: occupied states only
Number of valence electrons: 1056

... initialized

Initializing position-dependent things.

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

      .-------------------------.  
     /|                         |  
    / |                         |  
   /  |                         |  
  /   |                         |  
 *    |                         |  
 |    |                         |  
 |    |                         |  
 |    |                         |  
 |    |                         |  
 |    |                         |  
 |    |                         |  
 |    |                         |  
 |    |  Cu    Cu     Cu    Cu  |  
 |    |                         |  
 |    |                         |  
 |  CuCu   CuCu  CuCu   CuCu    |  
 |    |  Cu    Cu     Cu    Cu  |  
 |    |                         |  
 |Cu  CuCu   CuCu  CuCu   Cu    |  
 |  Cu|  CuCu  CuCu   CuCu  Cu  |  
 |    |                         |  
 |Cu  CuCu   CuCu  CuCu   Cu    |  
 |  Cu|  CuCu  CuCu   CuCu  Cu  |  
 |    |                         |  
 |Cu  | Cu     Cu    Cu         |  
 |  CuCu CuCuCuCuCuCu CuCuCuCu  |  
 |    |                         |  
 |Cu  | Cu     Cu    Cu         |  
 |  CuCu CuCuCuCuCuCu CuCuCuCu  |  
 |    |                         |  
 |    |                         |  
 |CuCuCuCu CuCuCuCuCuCu CuCu    |  
 |    |                         |  
 |    |                         |  
 |Cu  | Cu     Cu    Cu         |  
 |    |                         |  
 |    |                         |  
 |    |                         |  
 |    |                         |  
 |    |                         |  
 |    |                         |  
 |    .-------------------------.  
 |   /                         /   
 |  /                         /    
 | /                         /     
 |/                         /      
 *-------------------------*       

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     8.127965    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Cu     6.819464    1.850500   11.308501    ( 0.0000,  0.0000,  0.0000)
  50 Cu     9.436466    1.850500   11.308501    ( 0.0000,  0.0000,  0.0000)
  51 Cu     5.510963    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Cu     5.510963    0.000000   12.617002    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.436466    1.850500   13.925503    ( 0.0000,  0.0000,  0.0000)
  54 Cu     6.819464    1.850500   13.925503    ( 0.0000,  0.0000,  0.0000)
  55 Cu     8.127965    0.000000   12.617002    ( 0.0000,  0.0000,  0.0000)
  56 Cu     8.127965    0.000000   15.234004    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.819464    1.850500   16.542505    ( 0.0000,  0.0000,  0.0000)
  58 Cu     9.436466    1.850500   16.542505    ( 0.0000,  0.0000,  0.0000)
  59 Cu     5.510963    0.000000   15.234004    ( 0.0000,  0.0000,  0.0000)
  60 Cu     5.510963    0.000000   17.851007    ( 0.0000,  0.0000,  0.0000)
  61 Cu     9.436466    1.850500   19.159508    ( 0.0000,  0.0000,  0.0000)
  62 Cu     6.819464    1.850500   19.159508    ( 0.0000,  0.0000,  0.0000)
  63 Cu     8.127965    0.000000   17.851007    ( 0.0000,  0.0000,  0.0000)
  64 Cu     8.127965    0.000000   20.468009    ( 0.0000,  0.0000,  0.0000)
  65 Cu     6.819464    1.850500   21.776510    ( 0.0000,  0.0000,  0.0000)
  66 Cu     9.436466    1.850500   21.776510    ( 0.0000,  0.0000,  0.0000)
  67 Cu     5.510963    0.000000   20.468009    ( 0.0000,  0.0000,  0.0000)
  68 Cu     5.510963    0.000000   23.085011    ( 0.0000,  0.0000,  0.0000)
  69 Cu     9.436466    1.850500   24.393512    ( 0.0000,  0.0000,  0.0000)
  70 Cu     6.819464    1.850500   24.393512    ( 0.0000,  0.0000,  0.0000)
  71 Cu     8.127965    0.000000   23.085011    ( 0.0000,  0.0000,  0.0000)
  72 Cu     8.127965    3.701000   10.000000    ( 0.0000,  0.0000,  0.0000)
  73 Cu     6.819464    5.551500   11.308501    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.436466    5.551500   11.308501    ( 0.0000,  0.0000,  0.0000)
  75 Cu     5.510963    3.701000   10.000000    ( 0.0000,  0.0000,  0.0000)
  76 Cu     5.510963    3.701000   12.617002    ( 0.0000,  0.0000,  0.0000)
  77 Cu     9.436466    5.551500   13.925503    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.819464    5.551500   13.925503    ( 0.0000,  0.0000,  0.0000)
  79 Cu     8.127965    3.701000   12.617002    ( 0.0000,  0.0000,  0.0000)
  80 Cu     8.127965    3.701000   15.234004    ( 0.0000,  0.0000,  0.0000)
  81 Cu     6.819464    5.551500   16.542505    ( 0.0000,  0.0000,  0.0000)
  82 Cu     9.436466    5.551500   16.542505    ( 0.0000,  0.0000,  0.0000)
  83 Cu     5.510963    3.701000   15.234004    ( 0.0000,  0.0000,  0.0000)
  84 Cu     5.510963    3.701000   17.851007    ( 0.0000,  0.0000,  0.0000)
  85 Cu     9.436466    5.551500   19.159508    ( 0.0000,  0.0000,  0.0000)
  86 Cu     6.819464    5.551500   19.159508    ( 0.0000,  0.0000,  0.0000)
  87 Cu     8.127965    3.701000   17.851007    ( 0.0000,  0.0000,  0.0000)
  88 Cu     8.127965    3.701000   20.468009    ( 0.0000,  0.0000,  0.0000)
  89 Cu     6.819464    5.551500   21.776510    ( 0.0000,  0.0000,  0.0000)
  90 Cu     9.436466    5.551500   21.776510    ( 0.0000,  0.0000,  0.0000)
  91 Cu     5.510963    3.701000   20.468009    ( 0.0000,  0.0000,  0.0000)
  92 Cu     5.510963    3.701000   23.085011    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.436466    5.551500   24.393512    ( 0.0000,  0.0000,  0.0000)
  94 Cu     6.819464    5.551500   24.393512    ( 0.0000,  0.0000,  0.0000)
  95 Cu     8.127965    3.701000   23.085011    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   10.468009    0.000000    0.000000    60     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:  10.468009   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  13:39:53  +0.09   +inf  -7318.574745    3             
iter:   2  13:41:17  -1.64  -1.21  -7299.483488    34            
iter:   3  13:42:42  -0.99  -1.28  -7295.747881    36            
iter:   4  13:44:05  -1.27  -1.43  -7272.765174    38            
iter:   5  13:45:29  -2.42  -1.64  -7272.229353    3             
iter:   6  13:46:53  -1.61  -1.67  -7290.706490    36            
iter:   7  13:48:16  -2.13  -1.67  -7271.129536    3             
iter:   8  13:49:40  -2.90  -1.96  -7271.300136    3             
iter:   9  13:51:03  -2.63  -1.94  -7269.086644    3             
iter:  10  13:52:27  -3.03  -2.09  -7270.137526    3             
iter:  11  13:53:51  -3.69  -2.11  -7269.429347    3             
iter:  12  13:55:14  -2.56  -2.21  -7268.997331    32            
iter:  13  13:56:38  -2.96  -2.32  -7267.996218    3             
iter:  14  13:58:01  -3.92  -2.87  -7268.042350    3             
iter:  15  13:59:23  -3.65  -2.76  -7268.020211    3             
iter:  16  14:00:45  -4.62  -2.85  -7267.948701    3             
iter:  17  14:02:07  -5.09  -3.19  -7267.948190    3             
iter:  18  14:03:29  -5.39  -3.17  -7267.940157    2             
iter:  19  14:04:53  -5.65  -3.29  -7267.937297    2             
iter:  20  14:06:16  -5.38  -3.36  -7267.943446    2             
iter:  21  14:07:39  -4.62  -3.24  -7267.940177    2             
iter:  22  14:09:01  -4.98  -3.35  -7267.937035    2             
iter:  23  14:10:24  -5.66  -3.45  -7267.934637    2             
iter:  24  14:11:47  -5.59  -3.58  -7267.935990    2             
iter:  25  14:13:09  -5.72  -3.57  -7267.934543    2             
iter:  26  14:14:33  -6.03  -3.69  -7267.933700    2             
iter:  27  14:15:56  -6.82  -3.92  -7267.933445    2             
iter:  28  14:17:19  -6.17  -4.02  -7267.933193    2             
iter:  29  14:18:42  -6.95  -4.27  -7267.933193    2             
iter:  30  14:20:05  -8.14  -4.51  -7267.933151    2             

Converged after 30 iterations.

Dipole moment: (-93.851264, 0.000000, 0.001506) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4322059.376747)

Kinetic:       +649.785944
Potential:     -734.394962
External:        +0.000000
XC:            -7181.462359
Entropy (-ST):   -1.007590
Local:           -1.357977
--------------------------
Free energy:   -7268.436946
Extrapolated:  -7267.933151

Fermi level: 0.75525

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   526      0.53572    0.44991
  0   527      0.61366    0.40234
  0   528      0.64601    0.37442
  0   529      0.71903    0.29478

  1   526      0.83342    0.15698
  1   527      0.94899    0.06297
  1   528      0.95363    0.06045
  1   529      1.09337    0.01644


No gap

Forces in eV/Ang:
  0 Cu    0.00047    0.00000    0.26652
  1 Cu    0.00019   -0.00000   -0.27716
  2 Cu    0.00019    0.00000   -0.27716
  3 Cu    0.00047    0.00000    0.26652
  4 Cu    0.00033    0.00000   -0.01111
  5 Cu    0.00011   -0.00000   -0.02196
  6 Cu    0.00011   -0.00000   -0.02196
  7 Cu    0.00033    0.00000   -0.01111
  8 Cu    0.00024    0.00000    0.02126
  9 Cu    0.00004    0.00000   -0.01951
 10 Cu    0.00004   -0.00000   -0.01951
 11 Cu    0.00024    0.00000    0.02126
 12 Cu    0.00021    0.00000    0.01937
 13 Cu    0.00006    0.00000   -0.02092
 14 Cu    0.00006    0.00000   -0.02092
 15 Cu    0.00021    0.00000    0.01937
 16 Cu    0.00028    0.00000    0.02272
 17 Cu    0.00015   -0.00000    0.01214
 18 Cu    0.00015   -0.00000    0.01214
 19 Cu    0.00028    0.00000    0.02272
 20 Cu    0.00037    0.00000    0.27851
 21 Cu    0.00025   -0.00000   -0.26943
 22 Cu    0.00025    0.00000   -0.26943
 23 Cu    0.00037    0.00000    0.27851
 24 Cu    0.00047    0.00000    0.26652
 25 Cu    0.00019    0.00000   -0.27716
 26 Cu    0.00019   -0.00000   -0.27716
 27 Cu    0.00047    0.00000    0.26652
 28 Cu    0.00033    0.00000   -0.01111
 29 Cu    0.00011    0.00000   -0.02196
 30 Cu    0.00011    0.00000   -0.02196
 31 Cu    0.00033    0.00000   -0.01111
 32 Cu    0.00024    0.00000    0.02126
 33 Cu    0.00004   -0.00000   -0.01951
 34 Cu    0.00004    0.00000   -0.01951
 35 Cu    0.00024    0.00000    0.02126
 36 Cu    0.00021    0.00000    0.01937
 37 Cu    0.00006   -0.00000   -0.02092
 38 Cu    0.00006   -0.00000   -0.02092
 39 Cu    0.00021    0.00000    0.01937
 40 Cu    0.00028    0.00000    0.02272
 41 Cu    0.00015    0.00000    0.01214
 42 Cu    0.00015    0.00000    0.01214
 43 Cu    0.00028    0.00000    0.02272
 44 Cu    0.00037    0.00000    0.27851
 45 Cu    0.00025    0.00000   -0.26943
 46 Cu    0.00025   -0.00000   -0.26943
 47 Cu    0.00037    0.00000    0.27851
 48 Cu    0.00047    0.00000    0.26652
 49 Cu    0.00019   -0.00000   -0.27716
 50 Cu    0.00019    0.00000   -0.27716
 51 Cu    0.00047    0.00000    0.26652
 52 Cu    0.00033    0.00000   -0.01111
 53 Cu    0.00011    0.00000   -0.02196
 54 Cu    0.00011    0.00000   -0.02196
 55 Cu    0.00033    0.00000   -0.01111
 56 Cu    0.00024    0.00000    0.02126
 57 Cu    0.00004    0.00000   -0.01951
 58 Cu    0.00004   -0.00000   -0.01951
 59 Cu    0.00024    0.00000    0.02126
 60 Cu    0.00021    0.00000    0.01937
 61 Cu    0.00006   -0.00000   -0.02092
 62 Cu    0.00006   -0.00000   -0.02092
 63 Cu    0.00021    0.00000    0.01937
 64 Cu    0.00028    0.00000    0.02272
 65 Cu    0.00015   -0.00000    0.01214
 66 Cu    0.00015   -0.00000    0.01214
 67 Cu    0.00028    0.00000    0.02272
 68 Cu    0.00037    0.00000    0.27851
 69 Cu    0.00025    0.00000   -0.26943
 70 Cu    0.00025   -0.00000   -0.26943
 71 Cu    0.00037    0.00000    0.27851
 72 Cu    0.00047    0.00000    0.26652
 73 Cu    0.00019    0.00000   -0.27716
 74 Cu    0.00019   -0.00000   -0.27716
 75 Cu    0.00047    0.00000    0.26652
 76 Cu    0.00033    0.00000   -0.01111
 77 Cu    0.00011   -0.00000   -0.02196
 78 Cu    0.00011   -0.00000   -0.02196
 79 Cu    0.00033    0.00000   -0.01111
 80 Cu    0.00024    0.00000    0.02126
 81 Cu    0.00004   -0.00000   -0.01951
 82 Cu    0.00004    0.00000   -0.01951
 83 Cu    0.00024    0.00000    0.02126
 84 Cu    0.00021    0.00000    0.01937
 85 Cu    0.00006    0.00000   -0.02092
 86 Cu    0.00006    0.00000   -0.02092
 87 Cu    0.00021    0.00000    0.01937
 88 Cu    0.00028    0.00000    0.02272
 89 Cu    0.00015    0.00000    0.01214
 90 Cu    0.00015    0.00000    0.01214
 91 Cu    0.00028    0.00000    0.02272
 92 Cu    0.00037    0.00000    0.27851
 93 Cu    0.00025   -0.00000   -0.26943
 94 Cu    0.00025    0.00000   -0.26943
 95 Cu    0.00037    0.00000    0.27851

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------.  
     /|                         |  
    / |                         |  
   /  |                         |  
  /   |                         |  
 *    |                         |  
 |    |                         |  
 |    |                         |  
 |    |                         |  
 |    |                         |  
 |    |                         |  
 |    |                         |  
 |    |                         |  
 |    |  Cu    Cu     Cu    Cu  |  
 |    |                         |  
 |    |                         |  
 |  CuCu   CuCu  CuCu   CuCu    |  
 |    |  Cu    Cu     Cu    Cu  |  
 |    |                         |  
 |Cu  CuCu   CuCu  CuCu   Cu    |  
 |  Cu|  CuCu  CuCu   CuCu  Cu  |  
 |    |                         |  
 |Cu  CuCu   CuCu  CuCu   Cu    |  
 |  Cu|  CuCu  CuCu   CuCu  Cu  |  
 |    |                         |  
 |Cu  | Cu     Cu    Cu         |  
 |  CuCu CuCuCuCuCuCu CuCuCuCu  |  
 |    |                         |  
 |Cu  | Cu     Cu    Cu         |  
 |  CuCu CuCuCuCuCuCu CuCuCuCu  |  
 |    |                         |  
 |    |                         |  
 |CuCuCuCu CuCuCuCuCuCu CuCu    |  
 |    |                         |  
 |    |                         |  
 |Cu  | Cu     Cu    Cu         |  
 |    |                         |  
 |    |                         |  
 |    |                         |  
 |    |                         |  
 |    |                         |  
 |    |                         |  
 |    .-------------------------.  
 |   /                         /   
 |  /                         /    
 | /                         /     
 |/                         /      
 *-------------------------*       

Positions:
   0 Cu     2.894007    0.000000   10.026652    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.585478    1.850500   11.280785    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.202481    1.850500   11.280785    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.277005    0.000000   10.026652    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.276991    0.000000   12.615891    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.202472    1.850500   13.923307    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.585470    1.850500   13.923307    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.893993    0.000000   12.615891    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.893984    0.000000   15.236130    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.585463    1.850500   16.540555    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202465    1.850500   16.540555    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.276982    0.000000   15.236130    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.276979    0.000000   17.852944    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202468    1.850500   19.157416    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.585466    1.850500   19.157416    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.893982    0.000000   17.852944    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.893988    0.000000   20.470281    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.585475    1.850500   21.777724    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.202477    1.850500   21.777724    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.276986    0.000000   20.470281    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.276995    0.000000   23.112862    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.202486    1.850500   24.366569    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.585484    1.850500   24.366569    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.893998    0.000000   23.112862    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.894007    3.701000   10.026652    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.585478    5.551500   11.280785    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.202481    5.551500   11.280785    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.277005    3.701000   10.026652    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.276991    3.701000   12.615891    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202472    5.551500   13.923307    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.585470    5.551500   13.923307    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.893993    3.701000   12.615891    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.893984    3.701000   15.236130    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.585463    5.551500   16.540555    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202465    5.551500   16.540555    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.276982    3.701000   15.236130    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.276979    3.701000   17.852944    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.202468    5.551500   19.157416    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585466    5.551500   19.157416    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.893982    3.701000   17.852944    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.893988    3.701000   20.470281    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.585475    5.551500   21.777724    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.202477    5.551500   21.777724    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.276986    3.701000   20.470281    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.276995    3.701000   23.112862    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.202486    5.551500   24.366569    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.585484    5.551500   24.366569    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.893997    3.701000   23.112862    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.128012    0.000000   10.026652    ( 0.0000,  0.0000,  0.0000)
  49 Cu     6.819483    1.850500   11.280785    ( 0.0000,  0.0000,  0.0000)
  50 Cu     9.436485    1.850500   11.280785    ( 0.0000,  0.0000,  0.0000)
  51 Cu     5.511010    0.000000   10.026652    ( 0.0000,  0.0000,  0.0000)
  52 Cu     5.510995    0.000000   12.615891    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.436476    1.850500   13.923307    ( 0.0000,  0.0000,  0.0000)
  54 Cu     6.819474    1.850500   13.923307    ( 0.0000,  0.0000,  0.0000)
  55 Cu     8.127998    0.000000   12.615891    ( 0.0000,  0.0000,  0.0000)
  56 Cu     8.127989    0.000000   15.236130    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.819468    1.850500   16.540555    ( 0.0000,  0.0000,  0.0000)
  58 Cu     9.436470    1.850500   16.540555    ( 0.0000,  0.0000,  0.0000)
  59 Cu     5.510986    0.000000   15.236130    ( 0.0000,  0.0000,  0.0000)
  60 Cu     5.510984    0.000000   17.852944    ( 0.0000,  0.0000,  0.0000)
  61 Cu     9.436472    1.850500   19.157416    ( 0.0000,  0.0000,  0.0000)
  62 Cu     6.819470    1.850500   19.157416    ( 0.0000,  0.0000,  0.0000)
  63 Cu     8.127986    0.000000   17.852944    ( 0.0000,  0.0000,  0.0000)
  64 Cu     8.127993    0.000000   20.470281    ( 0.0000,  0.0000,  0.0000)
  65 Cu     6.819479    1.850500   21.777724    ( 0.0000,  0.0000,  0.0000)
  66 Cu     9.436481    1.850500   21.777724    ( 0.0000,  0.0000,  0.0000)
  67 Cu     5.510990    0.000000   20.470281    ( 0.0000,  0.0000,  0.0000)
  68 Cu     5.511000    0.000000   23.112862    ( 0.0000,  0.0000,  0.0000)
  69 Cu     9.436491    1.850500   24.366569    ( 0.0000,  0.0000,  0.0000)
  70 Cu     6.819489    1.850500   24.366569    ( 0.0000,  0.0000,  0.0000)
  71 Cu     8.128002    0.000000   23.112862    ( 0.0000,  0.0000,  0.0000)
  72 Cu     8.128012    3.701000   10.026652    ( 0.0000,  0.0000,  0.0000)
  73 Cu     6.819483    5.551500   11.280785    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.436485    5.551500   11.280785    ( 0.0000,  0.0000,  0.0000)
  75 Cu     5.511010    3.701000   10.026652    ( 0.0000,  0.0000,  0.0000)
  76 Cu     5.510995    3.701000   12.615891    ( 0.0000,  0.0000,  0.0000)
  77 Cu     9.436476    5.551500   13.923307    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.819474    5.551500   13.923307    ( 0.0000,  0.0000,  0.0000)
  79 Cu     8.127998    3.701000   12.615891    ( 0.0000,  0.0000,  0.0000)
  80 Cu     8.127989    3.701000   15.236130    ( 0.0000,  0.0000,  0.0000)
  81 Cu     6.819468    5.551500   16.540555    ( 0.0000,  0.0000,  0.0000)
  82 Cu     9.436470    5.551500   16.540555    ( 0.0000,  0.0000,  0.0000)
  83 Cu     5.510986    3.701000   15.236130    ( 0.0000,  0.0000,  0.0000)
  84 Cu     5.510984    3.701000   17.852944    ( 0.0000,  0.0000,  0.0000)
  85 Cu     9.436472    5.551500   19.157416    ( 0.0000,  0.0000,  0.0000)
  86 Cu     6.819470    5.551500   19.157416    ( 0.0000,  0.0000,  0.0000)
  87 Cu     8.127986    3.701000   17.852944    ( 0.0000,  0.0000,  0.0000)
  88 Cu     8.127993    3.701000   20.470281    ( 0.0000,  0.0000,  0.0000)
  89 Cu     6.819479    5.551500   21.777724    ( 0.0000,  0.0000,  0.0000)
  90 Cu     9.436481    5.551500   21.777724    ( 0.0000,  0.0000,  0.0000)
  91 Cu     5.510991    3.701000   20.470281    ( 0.0000,  0.0000,  0.0000)
  92 Cu     5.511000    3.701000   23.112862    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.436491    5.551500   24.366569    ( 0.0000,  0.0000,  0.0000)
  94 Cu     6.819489    5.551500   24.366569    ( 0.0000,  0.0000,  0.0000)
  95 Cu     8.128002    3.701000   23.112862    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   10.468009    0.000000    0.000000    60     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:  10.468009   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  14:21:56  -1.96   +inf  -7275.708865    35            
iter:   2  14:23:19  -1.82  -1.89  -7271.321951    35            
iter:   3  14:24:43  -2.83  -2.14  -7268.158583    35            
iter:   4  14:26:06  -3.96  -2.82  -7268.137731    2             
iter:   5  14:27:29  -4.00  -2.92  -7268.215714    3             
iter:   6  14:28:52  -4.38  -2.83  -7268.116878    2             
iter:   7  14:30:14  -4.72  -3.28  -7268.109650    3             
iter:   8  14:31:36  -5.34  -3.51  -7268.109760    2             
iter:   9  14:33:00  -5.21  -3.56  -7268.108659    3             
iter:  10  14:34:24  -5.17  -3.76  -7268.109056    2             
iter:  11  14:35:47  -5.70  -3.73  -7268.108625    2             
iter:  12  14:37:10  -6.12  -3.79  -7268.107873    2             
iter:  13  14:38:34  -5.88  -3.94  -7268.107630    2             
iter:  14  14:39:56  -6.13  -4.15  -7268.107455    2             
iter:  15  14:41:18  -6.79  -4.31  -7268.107528    2             
iter:  16  14:42:41  -6.37  -4.43  -7268.107521    2             
iter:  17  14:44:04  -7.70  -4.63  -7268.107550    2             

Converged after 17 iterations.

Dipole moment: (-93.862540, 0.000000, -0.001805) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4322059.376747)

Kinetic:       +649.892126
Potential:     -734.231894
External:        +0.000000
XC:            -7181.932143
Entropy (-ST):   -1.011835
Local:           -1.329721
--------------------------
Free energy:   -7268.613467
Extrapolated:  -7268.107550

Fermi level: 0.74863

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   526      0.50866    0.45840
  0   527      0.60554    0.40352
  0   528      0.63986    0.37398
  0   529      0.70608    0.30239

  1   526      0.82849    0.15516
  1   527      0.94452    0.06179
  1   528      0.94891    0.05946
  1   529      1.08912    0.01607


No gap

Forces in eV/Ang:
  0 Cu    0.00035    0.00000    0.14175
  1 Cu    0.00011    0.00000   -0.12515
  2 Cu    0.00011   -0.00000   -0.12515
  3 Cu    0.00034    0.00000    0.14175
  4 Cu    0.00029    0.00000    0.00648
  5 Cu    0.00015    0.00000   -0.04850
  6 Cu    0.00015    0.00000   -0.04850
  7 Cu    0.00029    0.00000    0.00648
  8 Cu    0.00021    0.00000    0.00348
  9 Cu    0.00009    0.00000   -0.00315
 10 Cu    0.00010   -0.00000   -0.00315
 11 Cu    0.00021    0.00000    0.00348
 12 Cu    0.00017    0.00000    0.00554
 13 Cu    0.00013   -0.00000   -0.00130
 14 Cu    0.00013   -0.00000   -0.00130
 15 Cu    0.00017    0.00000    0.00554
 16 Cu    0.00023    0.00000    0.04943
 17 Cu    0.00020   -0.00000   -0.00585
 18 Cu    0.00020    0.00000   -0.00585
 19 Cu    0.00023    0.00000    0.04943
 20 Cu    0.00019    0.00000    0.12474
 21 Cu    0.00018    0.00000   -0.13864
 22 Cu    0.00018   -0.00000   -0.13864
 23 Cu    0.00019    0.00000    0.12475
 24 Cu    0.00035    0.00000    0.14175
 25 Cu    0.00011   -0.00000   -0.12515
 26 Cu    0.00011    0.00000   -0.12515
 27 Cu    0.00034    0.00000    0.14175
 28 Cu    0.00029    0.00000    0.00648
 29 Cu    0.00015   -0.00000   -0.04850
 30 Cu    0.00015   -0.00000   -0.04850
 31 Cu    0.00029    0.00000    0.00648
 32 Cu    0.00021    0.00000    0.00348
 33 Cu    0.00009   -0.00000   -0.00315
 34 Cu    0.00010    0.00000   -0.00315
 35 Cu    0.00021    0.00000    0.00348
 36 Cu    0.00017    0.00000    0.00554
 37 Cu    0.00013    0.00000   -0.00130
 38 Cu    0.00013    0.00000   -0.00130
 39 Cu    0.00017    0.00000    0.00554
 40 Cu    0.00023    0.00000    0.04944
 41 Cu    0.00020    0.00000   -0.00585
 42 Cu    0.00020   -0.00000   -0.00585
 43 Cu    0.00023    0.00000    0.04944
 44 Cu    0.00019    0.00000    0.12475
 45 Cu    0.00018   -0.00000   -0.13864
 46 Cu    0.00018    0.00000   -0.13864
 47 Cu    0.00019    0.00000    0.12474
 48 Cu    0.00034    0.00000    0.14175
 49 Cu    0.00011    0.00000   -0.12515
 50 Cu    0.00011    0.00000   -0.12515
 51 Cu    0.00034    0.00000    0.14175
 52 Cu    0.00029    0.00000    0.00648
 53 Cu    0.00015    0.00000   -0.04850
 54 Cu    0.00015    0.00000   -0.04850
 55 Cu    0.00029    0.00000    0.00648
 56 Cu    0.00021    0.00000    0.00348
 57 Cu    0.00010    0.00000   -0.00315
 58 Cu    0.00010   -0.00000   -0.00315
 59 Cu    0.00021    0.00000    0.00348
 60 Cu    0.00017    0.00000    0.00554
 61 Cu    0.00013    0.00000   -0.00130
 62 Cu    0.00013    0.00000   -0.00130
 63 Cu    0.00017    0.00000    0.00554
 64 Cu    0.00023    0.00000    0.04943
 65 Cu    0.00020    0.00000   -0.00585
 66 Cu    0.00020    0.00000   -0.00585
 67 Cu    0.00023    0.00000    0.04944
 68 Cu    0.00019    0.00000    0.12474
 69 Cu    0.00018   -0.00000   -0.13864
 70 Cu    0.00018   -0.00000   -0.13864
 71 Cu    0.00019    0.00000    0.12475
 72 Cu    0.00034    0.00000    0.14175
 73 Cu    0.00011   -0.00000   -0.12515
 74 Cu    0.00011   -0.00000   -0.12515
 75 Cu    0.00034    0.00000    0.14175
 76 Cu    0.00029    0.00000    0.00648
 77 Cu    0.00015   -0.00000   -0.04850
 78 Cu    0.00015   -0.00000   -0.04850
 79 Cu    0.00029    0.00000    0.00648
 80 Cu    0.00021    0.00000    0.00348
 81 Cu    0.00010   -0.00000   -0.00315
 82 Cu    0.00010    0.00000   -0.00315
 83 Cu    0.00021    0.00000    0.00348
 84 Cu    0.00017    0.00000    0.00554
 85 Cu    0.00013   -0.00000   -0.00130
 86 Cu    0.00013   -0.00000   -0.00130
 87 Cu    0.00017    0.00000    0.00554
 88 Cu    0.00023    0.00000    0.04943
 89 Cu    0.00020   -0.00000   -0.00585
 90 Cu    0.00020   -0.00000   -0.00585
 91 Cu    0.00023    0.00000    0.04943
 92 Cu    0.00019    0.00000    0.12475
 93 Cu    0.00018    0.00000   -0.13864
 94 Cu    0.00018    0.00000   -0.13864
 95 Cu    0.00019    0.00000    0.12475

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------.  
     /|                         |  
    / |                         |  
   /  |                         |  
  /   |                         |  
 *    |                         |  
 |    |                         |  
 |    |                         |  
 |    |                         |  
 |    |                         |  
 |    |                         |  
 |    |                         |  
 |    |                         |  
 |    |                         |  
 |    |  Cu    Cu     Cu    Cu  |  
 |    |                         |  
 |  CuCu   CuCu  CuCu   CuCu    |  
 |    |  Cu    Cu     Cu    Cu  |  
 |    |                         |  
 |CuCuCuCu CuCuCuCuCuCu CuCu    |  
 |    |  Cu    Cu     Cu    Cu  |  
 |    |                         |  
 |Cu  CuCu   CuCu  CuCu   Cu    |  
 |  Cu|  CuCu  CuCu   CuCu  Cu  |  
 |    |                         |  
 |Cu  | Cu     Cu    Cu         |  
 |  CuCu CuCuCuCuCuCu CuCuCuCu  |  
 |    |                         |  
 |Cu  | Cu     Cu    Cu         |  
 |  CuCu   CuCu  CuCu   CuCu    |  
 |    |  Cu    Cu     Cu    Cu  |  
 |    |                         |  
 |CuCuCuCu CuCuCuCuCuCu CuCu    |  
 |    |                         |  
 |    |                         |  
 |Cu  | Cu     Cu    Cu         |  
 |    |                         |  
 |    |                         |  
 |    |                         |  
 |    |                         |  
 |    |                         |  
 |    |                         |  
 |    .-------------------------.  
 |   /                         /   
 |  /                         /    
 | /                         /     
 |/                         /      
 *-------------------------*       

Positions:
   0 Cu     2.894071    0.000000   10.062896    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.585505    1.850500   11.243095    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.202507    1.850500   11.243095    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.277069    0.000000   10.062896    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.277036    0.000000   12.614380    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.202486    1.850500   13.920321    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.585484    1.850500   13.920320    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.894038    0.000000   12.614380    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.894016    0.000000   15.239021    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.585469    1.850500   16.537902    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202471    1.850500   16.537902    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277014    0.000000   15.239021    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277008    0.000000   17.855579    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202477    1.850500   19.154571    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.585475    1.850500   19.154571    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894010    0.000000   17.855578    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894026    0.000000   20.473371    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.585496    1.850500   21.779374    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.202498    1.850500   21.779374    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277024    0.000000   20.473371    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.277046    0.000000   23.150735    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.202520    1.850500   24.329929    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.585518    1.850500   24.329929    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.894048    0.000000   23.150736    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.894071    3.701000   10.062896    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.585505    5.551500   11.243095    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.202507    5.551500   11.243095    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.277069    3.701000   10.062895    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.277036    3.701000   12.614380    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202486    5.551500   13.920321    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.585484    5.551500   13.920320    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894038    3.701000   12.614380    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.894016    3.701000   15.239021    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.585469    5.551500   16.537902    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202471    5.551500   16.537902    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277014    3.701000   15.239021    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277008    3.701000   17.855578    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.202477    5.551500   19.154571    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585475    5.551500   19.154571    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894010    3.701000   17.855578    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894026    3.701000   20.473371    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.585496    5.551500   21.779374    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.202498    5.551500   21.779374    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.277024    3.701000   20.473371    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.277046    3.701000   23.150736    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.202520    5.551500   24.329929    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.585518    5.551500   24.329929    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.894048    3.701000   23.150736    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.128076    0.000000   10.062896    ( 0.0000,  0.0000,  0.0000)
  49 Cu     6.819509    1.850500   11.243095    ( 0.0000,  0.0000,  0.0000)
  50 Cu     9.436511    1.850500   11.243095    ( 0.0000,  0.0000,  0.0000)
  51 Cu     5.511074    0.000000   10.062896    ( 0.0000,  0.0000,  0.0000)
  52 Cu     5.511040    0.000000   12.614380    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.436491    1.850500   13.920320    ( 0.0000,  0.0000,  0.0000)
  54 Cu     6.819489    1.850500   13.920321    ( 0.0000,  0.0000,  0.0000)
  55 Cu     8.128042    0.000000   12.614380    ( 0.0000,  0.0000,  0.0000)
  56 Cu     8.128021    0.000000   15.239021    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.819473    1.850500   16.537902    ( 0.0000,  0.0000,  0.0000)
  58 Cu     9.436475    1.850500   16.537902    ( 0.0000,  0.0000,  0.0000)
  59 Cu     5.511019    0.000000   15.239021    ( 0.0000,  0.0000,  0.0000)
  60 Cu     5.511012    0.000000   17.855578    ( 0.0000,  0.0000,  0.0000)
  61 Cu     9.436481    1.850500   19.154571    ( 0.0000,  0.0000,  0.0000)
  62 Cu     6.819479    1.850500   19.154571    ( 0.0000,  0.0000,  0.0000)
  63 Cu     8.128015    0.000000   17.855579    ( 0.0000,  0.0000,  0.0000)
  64 Cu     8.128031    0.000000   20.473371    ( 0.0000,  0.0000,  0.0000)
  65 Cu     6.819500    1.850500   21.779374    ( 0.0000,  0.0000,  0.0000)
  66 Cu     9.436502    1.850500   21.779374    ( 0.0000,  0.0000,  0.0000)
  67 Cu     5.511028    0.000000   20.473371    ( 0.0000,  0.0000,  0.0000)
  68 Cu     5.511050    0.000000   23.150736    ( 0.0000,  0.0000,  0.0000)
  69 Cu     9.436525    1.850500   24.329929    ( 0.0000,  0.0000,  0.0000)
  70 Cu     6.819523    1.850500   24.329929    ( 0.0000,  0.0000,  0.0000)
  71 Cu     8.128052    0.000000   23.150736    ( 0.0000,  0.0000,  0.0000)
  72 Cu     8.128076    3.701000   10.062895    ( 0.0000,  0.0000,  0.0000)
  73 Cu     6.819509    5.551500   11.243095    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.436511    5.551500   11.243095    ( 0.0000,  0.0000,  0.0000)
  75 Cu     5.511074    3.701000   10.062896    ( 0.0000,  0.0000,  0.0000)
  76 Cu     5.511040    3.701000   12.614380    ( 0.0000,  0.0000,  0.0000)
  77 Cu     9.436491    5.551500   13.920320    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.819489    5.551500   13.920321    ( 0.0000,  0.0000,  0.0000)
  79 Cu     8.128042    3.701000   12.614380    ( 0.0000,  0.0000,  0.0000)
  80 Cu     8.128021    3.701000   15.239021    ( 0.0000,  0.0000,  0.0000)
  81 Cu     6.819473    5.551500   16.537902    ( 0.0000,  0.0000,  0.0000)
  82 Cu     9.436475    5.551500   16.537902    ( 0.0000,  0.0000,  0.0000)
  83 Cu     5.511019    3.701000   15.239021    ( 0.0000,  0.0000,  0.0000)
  84 Cu     5.511013    3.701000   17.855578    ( 0.0000,  0.0000,  0.0000)
  85 Cu     9.436481    5.551500   19.154571    ( 0.0000,  0.0000,  0.0000)
  86 Cu     6.819479    5.551500   19.154571    ( 0.0000,  0.0000,  0.0000)
  87 Cu     8.128015    3.701000   17.855578    ( 0.0000,  0.0000,  0.0000)
  88 Cu     8.128031    3.701000   20.473371    ( 0.0000,  0.0000,  0.0000)
  89 Cu     6.819500    5.551500   21.779374    ( 0.0000,  0.0000,  0.0000)
  90 Cu     9.436502    5.551500   21.779374    ( 0.0000,  0.0000,  0.0000)
  91 Cu     5.511028    3.701000   20.473371    ( 0.0000,  0.0000,  0.0000)
  92 Cu     5.511050    3.701000   23.150736    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.436525    5.551500   24.329929    ( 0.0000,  0.0000,  0.0000)
  94 Cu     6.819523    5.551500   24.329929    ( 0.0000,  0.0000,  0.0000)
  95 Cu     8.128052    3.701000   23.150736    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   10.468009    0.000000    0.000000    60     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:  10.468009   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  14:45:54  -1.72   +inf  -7281.302302    34            
iter:   2  14:47:17  -1.56  -1.78  -7274.787087    35            
iter:   3  14:48:39  -2.43  -1.99  -7269.303704    35            
iter:   4  14:50:02  -3.35  -2.31  -7268.315086    3             
iter:   5  14:51:25  -4.31  -2.69  -7268.199879    3             
iter:   6  14:52:46  -3.75  -2.81  -7268.155160    3             
iter:   7  14:54:10  -4.53  -3.20  -7268.152361    2             
iter:   8  14:55:32  -4.68  -3.24  -7268.146756    3             
iter:   9  14:56:55  -5.49  -3.54  -7268.145912    2             
iter:  10  14:58:16  -4.88  -3.60  -7268.145822    3             
iter:  11  14:59:40  -5.45  -3.66  -7268.144915    2             
iter:  12  15:01:03  -6.22  -3.81  -7268.144914    2             
iter:  13  15:02:26  -5.51  -3.80  -7268.144084    2             
iter:  14  15:03:50  -6.03  -4.18  -7268.144043    2             
iter:  15  15:05:13  -6.61  -4.27  -7268.143828    2             
iter:  16  15:06:35  -6.21  -4.32  -7268.143741    2             
iter:  17  15:07:59  -6.72  -4.43  -7268.143714    2             
iter:  18  15:09:21  -6.90  -4.55  -7268.143708    2             
iter:  19  15:10:44  -7.36  -4.67  -7268.143721    2             
iter:  20  15:12:08  -8.15  -4.82  -7268.143693    2             

Converged after 20 iterations.

Dipole moment: (-93.883374, 0.000000, -0.000749) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4322059.376747)

Kinetic:       +654.433032
Potential:     -737.925029
External:        +0.000000
XC:            -7182.866071
Entropy (-ST):   -1.017672
Local:           -1.276790
--------------------------
Free energy:   -7268.652529
Extrapolated:  -7268.143693

Fermi level: 0.73670

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   526      0.47443    0.46615
  0   527      0.59040    0.40600
  0   528      0.62710    0.37475
  0   529      0.69230    0.30461

  1   526      0.81787    0.15376
  1   527      0.93457    0.06072
  1   528      0.93870    0.05856
  1   529      1.07746    0.01603


No gap

Forces in eV/Ang:
  0 Cu    0.00021    0.00000   -0.05077
  1 Cu    0.00032    0.00000    0.07969
  2 Cu    0.00032    0.00000    0.07969
  3 Cu    0.00021    0.00000   -0.05077
  4 Cu    0.00023    0.00000    0.03624
  5 Cu    0.00020    0.00000   -0.06961
  6 Cu    0.00020    0.00000   -0.06961
  7 Cu    0.00023    0.00000    0.03624
  8 Cu    0.00016    0.00000   -0.03342
  9 Cu    0.00017   -0.00000    0.01276
 10 Cu    0.00017    0.00000    0.01276
 11 Cu    0.00015    0.00000   -0.03342
 12 Cu    0.00011    0.00000   -0.01167
 13 Cu    0.00021   -0.00000    0.03412
 14 Cu    0.00021   -0.00000    0.03412
 15 Cu    0.00011    0.00000   -0.01167
 16 Cu    0.00015    0.00000    0.06953
 17 Cu    0.00026    0.00000   -0.03760
 18 Cu    0.00026    0.00000   -0.03760
 19 Cu    0.00015    0.00000    0.06953
 20 Cu    0.00023    0.00000   -0.08112
 21 Cu    0.00017    0.00000    0.05506
 22 Cu    0.00017   -0.00000    0.05506
 23 Cu    0.00023    0.00000   -0.08113
 24 Cu    0.00021    0.00000   -0.05077
 25 Cu    0.00032   -0.00000    0.07969
 26 Cu    0.00032   -0.00000    0.07969
 27 Cu    0.00021    0.00000   -0.05077
 28 Cu    0.00023    0.00000    0.03624
 29 Cu    0.00020   -0.00000   -0.06961
 30 Cu    0.00020   -0.00000   -0.06961
 31 Cu    0.00023    0.00000    0.03624
 32 Cu    0.00015    0.00000   -0.03342
 33 Cu    0.00017    0.00000    0.01276
 34 Cu    0.00017   -0.00000    0.01276
 35 Cu    0.00016    0.00000   -0.03342
 36 Cu    0.00011    0.00000   -0.01167
 37 Cu    0.00021    0.00000    0.03412
 38 Cu    0.00021    0.00000    0.03412
 39 Cu    0.00011    0.00000   -0.01167
 40 Cu    0.00015    0.00000    0.06953
 41 Cu    0.00026   -0.00000   -0.03760
 42 Cu    0.00026   -0.00000   -0.03760
 43 Cu    0.00015    0.00000    0.06953
 44 Cu    0.00023    0.00000   -0.08113
 45 Cu    0.00017   -0.00000    0.05506
 46 Cu    0.00017    0.00000    0.05506
 47 Cu    0.00023    0.00000   -0.08112
 48 Cu    0.00021    0.00000   -0.05077
 49 Cu    0.00032    0.00000    0.07969
 50 Cu    0.00032    0.00000    0.07969
 51 Cu    0.00021    0.00000   -0.05077
 52 Cu    0.00023    0.00000    0.03624
 53 Cu    0.00020    0.00000   -0.06961
 54 Cu    0.00020   -0.00000   -0.06961
 55 Cu    0.00023    0.00000    0.03624
 56 Cu    0.00016    0.00000   -0.03342
 57 Cu    0.00017   -0.00000    0.01276
 58 Cu    0.00017   -0.00000    0.01276
 59 Cu    0.00016    0.00000   -0.03342
 60 Cu    0.00011    0.00000   -0.01167
 61 Cu    0.00021    0.00000    0.03412
 62 Cu    0.00021    0.00000    0.03412
 63 Cu    0.00011    0.00000   -0.01167
 64 Cu    0.00015    0.00000    0.06953
 65 Cu    0.00026    0.00000   -0.03760
 66 Cu    0.00026    0.00000   -0.03760
 67 Cu    0.00015    0.00000    0.06953
 68 Cu    0.00023    0.00000   -0.08113
 69 Cu    0.00018   -0.00000    0.05506
 70 Cu    0.00017    0.00000    0.05506
 71 Cu    0.00023    0.00000   -0.08113
 72 Cu    0.00021    0.00000   -0.05077
 73 Cu    0.00032   -0.00000    0.07969
 74 Cu    0.00032   -0.00000    0.07969
 75 Cu    0.00021    0.00000   -0.05077
 76 Cu    0.00023    0.00000    0.03624
 77 Cu    0.00020   -0.00000   -0.06961
 78 Cu    0.00020    0.00000   -0.06961
 79 Cu    0.00023    0.00000    0.03624
 80 Cu    0.00015    0.00000   -0.03342
 81 Cu    0.00017    0.00000    0.01276
 82 Cu    0.00017    0.00000    0.01276
 83 Cu    0.00015    0.00000   -0.03342
 84 Cu    0.00011    0.00000   -0.01167
 85 Cu    0.00021   -0.00000    0.03412
 86 Cu    0.00021   -0.00000    0.03412
 87 Cu    0.00011    0.00000   -0.01167
 88 Cu    0.00015    0.00000    0.06953
 89 Cu    0.00026   -0.00000   -0.03760
 90 Cu    0.00026   -0.00000   -0.03760
 91 Cu    0.00015    0.00000    0.06953
 92 Cu    0.00023    0.00000   -0.08113
 93 Cu    0.00018    0.00000    0.05506
 94 Cu    0.00017   -0.00000    0.05506
 95 Cu    0.00023    0.00000   -0.08113

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------------.  
     /|                         |  
    / |                         |  
   /  |                         |  
  /   |                         |  
 *    |                         |  
 |    |                         |  
 |    |                         |  
 |    |                         |  
 |    |                         |  
 |    |                         |  
 |    |                         |  
 |    |                         |  
 |    |                         |  
 |    |  Cu    Cu     Cu    Cu  |  
 |    |                         |  
 |  CuCu   CuCu  CuCu   CuCu    |  
 |    |  Cu    Cu     Cu    Cu  |  
 |    |                         |  
 |CuCuCuCu CuCuCuCuCuCu CuCu    |  
 |    |  Cu    Cu     Cu    Cu  |  
 |    |                         |  
 |Cu  CuCu   CuCu  CuCu   Cu    |  
 |  Cu|  CuCu  CuCu   CuCu  Cu  |  
 |    |                         |  
 |Cu  | Cu     Cu    Cu         |  
 |  CuCu CuCuCuCuCuCu CuCuCuCu  |  
 |    |                         |  
 |Cu  | Cu     Cu    Cu         |  
 |  CuCu   CuCu  CuCu   CuCu    |  
 |    |  Cu    Cu     Cu    Cu  |  
 |    |                         |  
 |CuCuCuCu CuCuCuCuCuCu CuCu    |  
 |    |                         |  
 |    |                         |  
 |Cu  | Cu     Cu    Cu         |  
 |    |                         |  
 |    |                         |  
 |    |                         |  
 |    |                         |  
 |    |                         |  
 |    |                         |  
 |    .-------------------------.  
 |   /                         /   
 |  /                         /    
 | /                         /     
 |/                         /      
 *-------------------------*       

Positions:
   0 Cu     2.894078    0.000000   10.052672    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.585526    1.850500   11.255893    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.202528    1.850500   11.255893    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.277075    0.000000   10.052672    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.277046    0.000000   12.617554    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.202500    1.850500   13.915219    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.585498    1.850500   13.915219    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.894049    0.000000   12.617554    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.894023    0.000000   15.235840    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.585481    1.850500   16.539378    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202483    1.850500   16.539378    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277021    0.000000   15.235840    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277012    0.000000   17.854193    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202492    1.850500   19.157800    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.585490    1.850500   19.157800    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894014    0.000000   17.854193    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894032    0.000000   20.478448    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.585513    1.850500   21.776066    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.202515    1.850500   21.776066    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277029    0.000000   20.478448    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.277055    0.000000   23.137791    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.202529    1.850500   24.340566    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.585526    1.850500   24.340566    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.894058    0.000000   23.137791    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.894078    3.701000   10.052672    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.585526    5.551500   11.255893    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.202528    5.551500   11.255893    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.277075    3.701000   10.052672    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.277046    3.701000   12.617555    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202500    5.551500   13.915219    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.585498    5.551500   13.915219    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894049    3.701000   12.617555    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.894023    3.701000   15.235840    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.585481    5.551500   16.539378    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202483    5.551500   16.539378    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277021    3.701000   15.235840    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277012    3.701000   17.854193    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.202492    5.551500   19.157800    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585490    5.551500   19.157800    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894014    3.701000   17.854193    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894032    3.701000   20.478448    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.585513    5.551500   21.776066    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.202515    5.551500   21.776066    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.277029    3.701000   20.478448    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.277055    3.701000   23.137791    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.202529    5.551500   24.340566    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.585526    5.551500   24.340566    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.894058    3.701000   23.137791    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.128082    0.000000   10.052672    ( 0.0000,  0.0000,  0.0000)
  49 Cu     6.819531    1.850500   11.255893    ( 0.0000,  0.0000,  0.0000)
  50 Cu     9.436533    1.850500   11.255893    ( 0.0000,  0.0000,  0.0000)
  51 Cu     5.511080    0.000000   10.052672    ( 0.0000,  0.0000,  0.0000)
  52 Cu     5.511051    0.000000   12.617555    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.436505    1.850500   13.915219    ( 0.0000,  0.0000,  0.0000)
  54 Cu     6.819502    1.850500   13.915219    ( 0.0000,  0.0000,  0.0000)
  55 Cu     8.128053    0.000000   12.617555    ( 0.0000,  0.0000,  0.0000)
  56 Cu     8.128028    0.000000   15.235840    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.819486    1.850500   16.539378    ( 0.0000,  0.0000,  0.0000)
  58 Cu     9.436488    1.850500   16.539378    ( 0.0000,  0.0000,  0.0000)
  59 Cu     5.511026    0.000000   15.235840    ( 0.0000,  0.0000,  0.0000)
  60 Cu     5.511016    0.000000   17.854193    ( 0.0000,  0.0000,  0.0000)
  61 Cu     9.436497    1.850500   19.157800    ( 0.0000,  0.0000,  0.0000)
  62 Cu     6.819495    1.850500   19.157800    ( 0.0000,  0.0000,  0.0000)
  63 Cu     8.128019    0.000000   17.854193    ( 0.0000,  0.0000,  0.0000)
  64 Cu     8.128036    0.000000   20.478448    ( 0.0000,  0.0000,  0.0000)
  65 Cu     6.819518    1.850500   21.776066    ( 0.0000,  0.0000,  0.0000)
  66 Cu     9.436520    1.850500   21.776066    ( 0.0000,  0.0000,  0.0000)
  67 Cu     5.511034    0.000000   20.478448    ( 0.0000,  0.0000,  0.0000)
  68 Cu     5.511060    0.000000   23.137791    ( 0.0000,  0.0000,  0.0000)
  69 Cu     9.436533    1.850500   24.340566    ( 0.0000,  0.0000,  0.0000)
  70 Cu     6.819531    1.850500   24.340565    ( 0.0000,  0.0000,  0.0000)
  71 Cu     8.128062    0.000000   23.137791    ( 0.0000,  0.0000,  0.0000)
  72 Cu     8.128082    3.701000   10.052672    ( 0.0000,  0.0000,  0.0000)
  73 Cu     6.819531    5.551500   11.255893    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.436533    5.551500   11.255893    ( 0.0000,  0.0000,  0.0000)
  75 Cu     5.511080    3.701000   10.052672    ( 0.0000,  0.0000,  0.0000)
  76 Cu     5.511051    3.701000   12.617555    ( 0.0000,  0.0000,  0.0000)
  77 Cu     9.436505    5.551500   13.915219    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.819502    5.551500   13.915219    ( 0.0000,  0.0000,  0.0000)
  79 Cu     8.128053    3.701000   12.617555    ( 0.0000,  0.0000,  0.0000)
  80 Cu     8.128028    3.701000   15.235840    ( 0.0000,  0.0000,  0.0000)
  81 Cu     6.819486    5.551500   16.539378    ( 0.0000,  0.0000,  0.0000)
  82 Cu     9.436488    5.551500   16.539378    ( 0.0000,  0.0000,  0.0000)
  83 Cu     5.511026    3.701000   15.235840    ( 0.0000,  0.0000,  0.0000)
  84 Cu     5.511016    3.701000   17.854193    ( 0.0000,  0.0000,  0.0000)
  85 Cu     9.436497    5.551500   19.157800    ( 0.0000,  0.0000,  0.0000)
  86 Cu     6.819495    5.551500   19.157800    ( 0.0000,  0.0000,  0.0000)
  87 Cu     8.128019    3.701000   17.854193    ( 0.0000,  0.0000,  0.0000)
  88 Cu     8.128036    3.701000   20.478448    ( 0.0000,  0.0000,  0.0000)
  89 Cu     6.819518    5.551500   21.776066    ( 0.0000,  0.0000,  0.0000)
  90 Cu     9.436520    5.551500   21.776066    ( 0.0000,  0.0000,  0.0000)
  91 Cu     5.511034    3.701000   20.478448    ( 0.0000,  0.0000,  0.0000)
  92 Cu     5.511060    3.701000   23.137791    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.436533    5.551500   24.340566    ( 0.0000,  0.0000,  0.0000)
  94 Cu     6.819531    5.551500   24.340565    ( 0.0000,  0.0000,  0.0000)
  95 Cu     8.128062    3.701000   23.137791    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   10.468009    0.000000    0.000000    60     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:  10.468009   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  15:13:57  -2.62   +inf  -7269.123370    3             
iter:   2  15:15:20  -2.85  -2.34  -7268.491575    36            
iter:   3  15:16:43  -3.65  -2.61  -7268.289063    3             
iter:   4  15:18:07  -4.07  -2.81  -7268.248743    2             
iter:   5  15:19:30  -4.06  -2.90  -7268.169230    3             
iter:   6  15:20:53  -4.98  -3.39  -7268.165813    2             
iter:   7  15:22:17  -5.09  -3.59  -7268.164914    3             
iter:   8  15:23:38  -5.47  -3.85  -7268.164383    2             
iter:   9  15:25:02  -6.16  -4.03  -7268.164623    2             
iter:  10  15:26:24  -7.16  -4.17  -7268.164436    2             
iter:  11  15:27:48  -6.35  -4.22  -7268.164387    2             
iter:  12  15:29:11  -6.16  -4.21  -7268.164361    2             
iter:  13  15:30:34  -6.49  -4.40  -7268.164346    2             
iter:  14  15:31:58  -7.04  -4.66  -7268.164229    2             
iter:  15  15:33:20  -7.20  -4.73  -7268.164170    2             
iter:  16  15:34:43  -7.16  -4.74  -7268.164200    2             
iter:  17  15:36:06  -7.32  -4.91  -7268.164166    2             
iter:  18  15:37:29  -8.57  -4.89  -7268.164167    2             

Converged after 18 iterations.

Dipole moment: (-93.878278, 0.000000, 0.000108) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4322059.376747)

Kinetic:       +652.921612
Potential:     -736.726625
External:        +0.000000
XC:            -7182.574660
Entropy (-ST):   -1.014999
Local:           -1.276994
--------------------------
Free energy:   -7268.671667
Extrapolated:  -7268.164167

Fermi level: 0.73955

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   526      0.48065    0.46507
  0   527      0.59231    0.40671
  0   528      0.63096    0.37381
  0   529      0.69348    0.30660

  1   526      0.82130    0.15314
  1   527      0.93769    0.06059
  1   528      0.94192    0.05837
  1   529      1.07978    0.01611


No gap

Forces in eV/Ang:
  0 Cu    0.00021    0.00000    0.01097
  1 Cu    0.00021    0.00000    0.00980
  2 Cu    0.00021   -0.00000    0.00980
  3 Cu    0.00021    0.00000    0.01097
  4 Cu    0.00025    0.00000   -0.00144
  5 Cu    0.00017    0.00000   -0.02464
  6 Cu    0.00017    0.00000   -0.02464
  7 Cu    0.00025    0.00000   -0.00144
  8 Cu    0.00016    0.00000   -0.01350
  9 Cu    0.00015    0.00000   -0.00274
 10 Cu    0.00015    0.00000   -0.00274
 11 Cu    0.00016    0.00000   -0.01350
 12 Cu    0.00014    0.00000    0.00304
 13 Cu    0.00017   -0.00000    0.01326
 14 Cu    0.00017    0.00000    0.01326
 15 Cu    0.00014    0.00000    0.00304
 16 Cu    0.00015    0.00000    0.02416
 17 Cu    0.00025    0.00000    0.00054
 18 Cu    0.00025   -0.00000    0.00054
 19 Cu    0.00015    0.00000    0.02416
 20 Cu    0.00017    0.00000   -0.01091
 21 Cu    0.00013    0.00000   -0.00987
 22 Cu    0.00013   -0.00000   -0.00987
 23 Cu    0.00017    0.00000   -0.01091
 24 Cu    0.00021    0.00000    0.01097
 25 Cu    0.00021   -0.00000    0.00980
 26 Cu    0.00021    0.00000    0.00980
 27 Cu    0.00021    0.00000    0.01097
 28 Cu    0.00025    0.00000   -0.00144
 29 Cu    0.00017   -0.00000   -0.02464
 30 Cu    0.00017   -0.00000   -0.02464
 31 Cu    0.00025    0.00000   -0.00144
 32 Cu    0.00016    0.00000   -0.01350
 33 Cu    0.00015   -0.00000   -0.00274
 34 Cu    0.00015   -0.00000   -0.00274
 35 Cu    0.00016    0.00000   -0.01350
 36 Cu    0.00014    0.00000    0.00304
 37 Cu    0.00017    0.00000    0.01326
 38 Cu    0.00017   -0.00000    0.01326
 39 Cu    0.00014    0.00000    0.00304
 40 Cu    0.00015    0.00000    0.02416
 41 Cu    0.00025   -0.00000    0.00054
 42 Cu    0.00025    0.00000    0.00054
 43 Cu    0.00015    0.00000    0.02416
 44 Cu    0.00017    0.00000   -0.01091
 45 Cu    0.00013   -0.00000   -0.00987
 46 Cu    0.00013    0.00000   -0.00987
 47 Cu    0.00017    0.00000   -0.01091
 48 Cu    0.00021    0.00000    0.01097
 49 Cu    0.00021    0.00000    0.00980
 50 Cu    0.00021   -0.00000    0.00980
 51 Cu    0.00021    0.00000    0.01097
 52 Cu    0.00025    0.00000   -0.00144
 53 Cu    0.00017    0.00000   -0.02464
 54 Cu    0.00017    0.00000   -0.02464
 55 Cu    0.00025    0.00000   -0.00144
 56 Cu    0.00016    0.00000   -0.01350
 57 Cu    0.00015    0.00000   -0.00274
 58 Cu    0.00015    0.00000   -0.00274
 59 Cu    0.00016    0.00000   -0.01350
 60 Cu    0.00014    0.00000    0.00304
 61 Cu    0.00017    0.00000    0.01326
 62 Cu    0.00017    0.00000    0.01326
 63 Cu    0.00014    0.00000    0.00304
 64 Cu    0.00015    0.00000    0.02416
 65 Cu    0.00025    0.00000    0.00054
 66 Cu    0.00025    0.00000    0.00054
 67 Cu    0.00015    0.00000    0.02416
 68 Cu    0.00017    0.00000   -0.01091
 69 Cu    0.00013   -0.00000   -0.00987
 70 Cu    0.00013    0.00000   -0.00987
 71 Cu    0.00017    0.00000   -0.01091
 72 Cu    0.00021    0.00000    0.01097
 73 Cu    0.00021   -0.00000    0.00980
 74 Cu    0.00021    0.00000    0.00980
 75 Cu    0.00021    0.00000    0.01097
 76 Cu    0.00025    0.00000   -0.00144
 77 Cu    0.00017   -0.00000   -0.02464
 78 Cu    0.00017   -0.00000   -0.02464
 79 Cu    0.00025    0.00000   -0.00144
 80 Cu    0.00016    0.00000   -0.01350
 81 Cu    0.00015   -0.00000   -0.00274
 82 Cu    0.00015   -0.00000   -0.00274
 83 Cu    0.00016    0.00000   -0.01350
 84 Cu    0.00014    0.00000    0.00304
 85 Cu    0.00017   -0.00000    0.01326
 86 Cu    0.00017   -0.00000    0.01326
 87 Cu    0.00014    0.00000    0.00304
 88 Cu    0.00015    0.00000    0.02416
 89 Cu    0.00025   -0.00000    0.00054
 90 Cu    0.00025   -0.00000    0.00054
 91 Cu    0.00015    0.00000    0.02416
 92 Cu    0.00017    0.00000   -0.01091
 93 Cu    0.00013    0.00000   -0.00987
 94 Cu    0.00013   -0.00000   -0.00987
 95 Cu    0.00017    0.00000   -0.01091

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    22.427    22.247   0.3% |
 Symmetrize density:                         0.180     0.180   0.0% |
Forces:                                     70.670    70.670   1.0% |
Hamiltonian:                                34.720     0.155   0.0% |
 Atomic:                                     1.212     0.004   0.0% |
  XC Correction:                             1.208     1.208   0.0% |
 Calculate atomic Hamiltonians:              5.067     5.067   0.1% |
 Communicate:                                0.052     0.052   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.014     0.014   0.0% |
 XC 3D grid:                                28.219     5.232   0.1% |
  VdW-DF integral:                          22.987     1.009   0.0% |
   Convolution:                              1.771     1.771   0.0% |
   FFT:                                      1.064     1.064   0.0% |
   gather:                                   5.128     5.128   0.1% |
   hmm1:                                     0.906     0.906   0.0% |
   hmm2:                                     1.122     1.122   0.0% |
   iFFT:                                     1.332     1.332   0.0% |
   potential:                                6.687     0.146   0.0% |
    collect:                                 0.514     0.514   0.0% |
    p1:                                      3.700     3.700   0.1% |
    p2:                                      1.723     1.723   0.0% |
    sum:                                     0.604     0.604   0.0% |
   splines:                                  3.968     3.968   0.1% |
LCAO initialization:                        95.863     0.122   0.0% |
 LCAO eigensolver:                           9.177     0.009   0.0% |
  Calculate projections:                     0.000     0.000   0.0% |
  DenseAtomicCorrection:                     0.000     0.000   0.0% |
  Distribute overlap matrix:                 4.877     4.877   0.1% |
  Orbital Layouts:                           4.018     4.018   0.1% |
  Potential matrix:                          0.064     0.064   0.0% |
  Sum over cells:                            0.209     0.209   0.0% |
 LCAO to grid:                              84.618    84.618   1.2% |
 Set positions (LCAO WFS):                   1.946     1.488   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.000     0.000   0.0% |
  ST tci:                                    0.305     0.305   0.0% |
  mktci:                                     0.148     0.148   0.0% |
PWDescriptor:                                0.074     0.074   0.0% |
Redistribute:                                0.002     0.002   0.0% |
SCF-cycle:                                7014.601     0.116   0.0% |
 Davidson:                                5746.843   979.579  13.5% |----|
  Apply H:                                 808.371   802.723  11.1% |---|
   HMM T:                                    5.648     5.648   0.1% |
  Subspace diag:                          1085.495     0.014   0.0% |
   calc_h_matrix:                          887.777    86.502   1.2% |
    Apply H:                               801.275   795.609  11.0% |---|
     HMM T:                                  5.666     5.666   0.1% |
   diagonalize:                             23.580    23.580   0.3% |
   rotate_psi:                             174.124   174.124   2.4% ||
  calc. matrices:                         2203.166   605.482   8.3% |--|
   Apply H:                               1597.684  1586.463  21.9% |--------|
    HMM T:                                  11.220    11.220   0.2% |
  diagonalize:                             326.041   326.041   4.5% |-|
  rotate_psi:                              344.192   344.192   4.7% |-|
 Density:                                  627.540     0.003   0.0% |
  Atomic density matrices:                   0.851     0.851   0.0% |
  Mix:                                     142.993   142.993   2.0% ||
  Multipole moments:                         0.042     0.042   0.0% |
  Pseudo density:                          483.651   478.785   6.6% |--|
   Symmetrize density:                       4.867     4.867   0.1% |
 Hamiltonian:                              622.030     3.202   0.0% |
  Atomic:                                   24.559     0.074   0.0% |
   XC Correction:                           24.484    24.484   0.3% |
  Calculate atomic Hamiltonians:           104.808   104.808   1.4% ||
  Communicate:                               1.591     1.591   0.0% |
  Poisson:                                   0.275     0.275   0.0% |
  XC 3D grid:                              487.595   104.539   1.4% ||
   VdW-DF integral:                        383.057    19.668   0.3% |
    Convolution:                            34.851    34.851   0.5% |
    FFT:                                    20.613    20.613   0.3% |
    gather:                                102.887   102.887   1.4% ||
    hmm1:                                   18.057    18.057   0.2% |
    hmm2:                                   21.062    21.062   0.3% |
    iFFT:                                   27.891    27.891   0.4% |
    potential:                             138.026     3.118   0.0% |
     collect:                               11.269    11.269   0.2% |
     p1:                                    74.559    74.559   1.0% |
     p2:                                    36.183    36.183   0.5% |
     sum:                                   12.897    12.897   0.2% |
    splines:                                 0.001     0.001   0.0% |
 Orthonormalize:                            18.072     0.001   0.0% |
  calc_s_matrix:                             2.011     2.011   0.0% |
  inverse-cholesky:                          0.614     0.614   0.0% |
  projections:                              11.331    11.331   0.2% |
  rotate_psi_s:                              4.115     4.115   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      21.501    21.501   0.3% |
-------------------------------------------------------------------
Total:                                              7259.860 100.0%

Memory usage: 1.67 GiB
Date: Thu Apr 28 15:37:47 2022
