
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  22.1.0
 |___|_|             

User:   thorkong@node248.cluster
Date:   Wed Jul 20 20:12:00 2022
Arch:   x86_64
Pid:    182955
Python: 3.10.5
gpaw:   /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.0)
scipy:  /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.8.1)
libxc:  5.2.3
units:  Angstrom and eV
cores: 32
OpenMP: True
OMP_NUM_THREADS: 1

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

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Cu-setup:
  name: Copper
  id: f1c4d45d90492f1bbfdcb091e8418fdf
  Z: 29.0
  valence: 11
  core: 18
  charge: 0.0
  file: /groups/kemi/thorkong/miniconda3/envs/gpaw22/share/gpaw/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: /groups/kemi/thorkong/miniconda3/envs/gpaw22/share/gpaw/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

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

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

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 600.000 eV
  Number of coefficients (min, max): 88905, 88994
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=2x2, blocksize=64
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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
  External potential:
    NoExternalPotential
 

XC parameters: BEEF-vdW with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 306.91 MiB
  Calculator: 1901.76 MiB
    Density: 57.43 MiB
      Arrays: 24.49 MiB
      Localized functions: 23.51 MiB
      Mixer: 9.42 MiB
    Hamiltonian: 16.50 MiB
      Arrays: 16.02 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.48 MiB
    Wavefunctions: 1827.84 MiB
      Arrays psit_nG: 866.37 MiB
      Eigensolver: 935.29 MiB
      Projections: 4.21 MiB
      Projectors: 2.55 MiB
      PW-descriptor: 19.44 MiB

Total number of cores used: 32
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 4
                      2 x 2 x 8 (xc only)

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

... initialized

Initializing position-dependent things.

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

      .-------------------------.  
     /|                         |  
    / |                         |  
   /  |                         |  
  /   |                         |  
 *    |                         |  
 |    |                         |  
 |    |                         |  
 |    |                         |  
 |    |                         |  
 |    |                         |  
 |    |                         |  
 |    |                         |  
 |    |                         |  
 |    |  Cu    Cu     Cu    Cu  |  
 |    |                         |  
 |  Cu|    Cu    Cu     Cu      |  
 |    |  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 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     3.905300    1.817608    8.616632    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.288297    1.817608    8.616632    ( 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     9.139304    1.817608    8.616632    ( 0.0000,  0.0000,  0.0000)
  70 Cu     6.522302    1.817608    8.616631    ( 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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:30:20 -7318.209686
iter:   2 20:33:23 -7299.100940  -1.63  -1.21
iter:   3 20:36:30 -7304.227730  -1.01  -1.28
iter:   4 20:39:29 -7278.496199  -1.13  -1.38
iter:   5 20:42:30 -7286.441750  -1.98  -1.61
iter:   6 20:45:33 -7273.209547  -2.18  -1.57
iter:   7 20:48:33 -7272.305868  -1.54  -1.69
iter:   8 20:51:33 -7269.910484  -2.88  -1.90
iter:   9 20:54:34 -7268.006687  -2.66  -2.03
iter:  10 20:57:33 -7267.580271  -2.70  -2.24
iter:  11 21:00:39 -7267.465541  -3.43  -2.62
iter:  12 21:03:40 -7267.459997c -3.54  -2.70
iter:  13 21:06:53 -7267.530339c -3.51  -2.83
iter:  14 21:09:54 -7267.437376c -4.91  -2.67
iter:  15 21:13:03 -7267.379269c -3.61  -2.83
iter:  16 21:16:05 -7267.392027c -4.37  -3.11
iter:  17 21:19:06 -7267.374716c -4.27  -3.09
iter:  18 21:22:02 -7267.373301c -5.21  -3.35
iter:  19 21:24:41 -7267.377716c -5.06  -3.49
iter:  20 21:27:27 -7267.375617c -4.62  -3.34
iter:  21 21:30:37 -7267.371445c -5.71  -3.46
iter:  22 21:33:25 -7267.370682c -6.44  -3.82
iter:  23 21:36:05 -7267.370525c -5.99  -4.00c
iter:  24 21:38:48 -7267.370480c -6.94  -4.19c
iter:  25 21:41:28 -7267.370439c -6.76  -4.28c
iter:  26 21:44:13 -7267.370398c -7.18  -4.42c
iter:  27 21:47:10 -7267.370422c -7.31  -4.60c
iter:  28 21:50:01 -7267.370392c -7.87c -4.61c

Converged after 28 iterations.

Dipole moment: (-96.144349, -0.227675, -0.049662) |e|*Ang

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

Kinetic:       +648.015085
Potential:     -733.159241
External:        +0.000000
XC:            -7180.421828
Entropy (-ST):   -1.012402
Local:           -1.298207
--------------------------
Free energy:   -7267.876593
Extrapolated:  -7267.370392

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   526      0.81736    0.56787
  0   527      0.92608    0.23584
  0   528      0.93422    0.21943
  0   529      1.00851    0.11076

  1   526      0.49894    1.81088
  1   527      0.58031    1.61858
  1   528      0.61685    1.49300
  1   529      0.77225    0.76735


Fermi level: 0.72486

No gap

Forces in eV/Ang:
  0 Cu   -0.15732   -0.07979   -0.27179
  1 Cu    0.01607    0.00375    0.13216
  2 Cu    0.01607    0.00375    0.13216
  3 Cu   -0.15732   -0.07979   -0.27179
  4 Cu    0.00132   -0.01344   -0.00206
  5 Cu    0.00162   -0.00004   -0.03119
  6 Cu    0.00162   -0.00004   -0.03119
  7 Cu    0.00131   -0.01344   -0.00206
  8 Cu   -0.00010    0.00037   -0.03633
  9 Cu    0.00019    0.00010    0.02396
 10 Cu    0.00019    0.00010    0.02396
 11 Cu   -0.00010    0.00037   -0.03633
 12 Cu    0.00017    0.00003   -0.01307
 13 Cu    0.00006    0.00014    0.02693
 14 Cu    0.00005    0.00014    0.02693
 15 Cu    0.00016    0.00003   -0.01307
 16 Cu    0.00014    0.01409    0.00776
 17 Cu    0.00031    0.00006    0.31846
 18 Cu    0.00032    0.00006    0.31846
 19 Cu    0.00014    0.01409    0.00776
 20 Cu    0.00031    0.18130   -0.17704
 21 Cu    0.26669    0.07191    0.44377
 22 Cu    0.26669    0.07191    0.44377
 23 Cu    0.00031    0.18130   -0.17704
 24 Cu   -0.12526    0.00841   -0.30975
 25 Cu   -0.00277   -0.00215    0.04908
 26 Cu   -0.00276   -0.00215    0.04908
 27 Cu   -0.12526    0.00841   -0.30975
 28 Cu    0.00115    0.01166   -0.00384
 29 Cu    0.00025   -0.00001    0.00479
 30 Cu    0.00025   -0.00001    0.00479
 31 Cu    0.00115    0.01166   -0.00384
 32 Cu   -0.00006   -0.00038   -0.03619
 33 Cu    0.00014    0.00007    0.00308
 34 Cu    0.00015    0.00007    0.00308
 35 Cu   -0.00007   -0.00038   -0.03619
 36 Cu    0.00017   -0.00024   -0.01268
 37 Cu    0.00029   -0.00010    0.06184
 38 Cu    0.00029   -0.00010    0.06185
 39 Cu    0.00017   -0.00024   -0.01268
 40 Cu    0.00014   -0.01416    0.00801
 41 Cu    0.00021    0.00000    0.05821
 42 Cu    0.00022    0.00000    0.05821
 43 Cu    0.00014   -0.01416    0.00801
 44 Cu    0.00031   -0.18138   -0.17702
 45 Cu    0.00017    0.00013   -0.08072
 46 Cu    0.00017    0.00013   -0.08072
 47 Cu    0.00031   -0.18138   -0.17702
 48 Cu   -0.15732   -0.07979   -0.27179
 49 Cu    0.01607    0.00375    0.13216
 50 Cu    0.01607    0.00375    0.13216
 51 Cu   -0.15732   -0.07979   -0.27179
 52 Cu    0.00131   -0.01344   -0.00206
 53 Cu    0.00162   -0.00004   -0.03119
 54 Cu    0.00162   -0.00004   -0.03119
 55 Cu    0.00131   -0.01344   -0.00206
 56 Cu   -0.00010    0.00037   -0.03633
 57 Cu    0.00018    0.00010    0.02396
 58 Cu    0.00019    0.00010    0.02396
 59 Cu   -0.00010    0.00037   -0.03633
 60 Cu    0.00017    0.00003   -0.01307
 61 Cu    0.00005    0.00014    0.02693
 62 Cu    0.00005    0.00014    0.02693
 63 Cu    0.00016    0.00003   -0.01307
 64 Cu    0.00014    0.01409    0.00776
 65 Cu    0.00031    0.00006    0.31846
 66 Cu    0.00031    0.00006    0.31846
 67 Cu    0.00014    0.01409    0.00776
 68 Cu    0.00031    0.18130   -0.17704
 69 Cu    0.26669    0.07191    0.44377
 70 Cu    0.26669    0.07191    0.44377
 71 Cu    0.00031    0.18130   -0.17704
 72 Cu   -0.12526    0.00841   -0.30975
 73 Cu   -0.00277   -0.00215    0.04908
 74 Cu   -0.00277   -0.00215    0.04908
 75 Cu   -0.12526    0.00841   -0.30975
 76 Cu    0.00115    0.01166   -0.00384
 77 Cu    0.00025   -0.00001    0.00479
 78 Cu    0.00026   -0.00001    0.00479
 79 Cu    0.00115    0.01166   -0.00384
 80 Cu   -0.00007   -0.00038   -0.03619
 81 Cu    0.00014    0.00007    0.00308
 82 Cu    0.00014    0.00007    0.00308
 83 Cu   -0.00007   -0.00038   -0.03619
 84 Cu    0.00017   -0.00024   -0.01268
 85 Cu    0.00029   -0.00010    0.06185
 86 Cu    0.00029   -0.00010    0.06184
 87 Cu    0.00017   -0.00024   -0.01268
 88 Cu    0.00014   -0.01416    0.00801
 89 Cu    0.00021    0.00000    0.05821
 90 Cu    0.00021    0.00000    0.05821
 91 Cu    0.00014   -0.01416    0.00801
 92 Cu    0.00031   -0.18138   -0.17702
 93 Cu    0.00017    0.00013   -0.08072
 94 Cu    0.00017    0.00013   -0.08072
 95 Cu    0.00031   -0.18138   -0.17702

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.878346   -0.007979   10.025493    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.587133    1.850875   11.269109    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.204135    1.850875   11.269109    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.261343   -0.007979   10.025493    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.277178   -0.001344   12.617348    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.202662    1.850496   13.912100    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.585660    1.850496   13.912100    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.894180   -0.001344   12.617348    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.894013    0.000037   15.232207    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.585500    1.850510   16.541774    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202502    1.850510   16.541774    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277011    0.000037   15.232207    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277029    0.000003   17.852886    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202498    1.850514   19.160493    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.585495    1.850514   19.160493    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894030    0.000003   17.852886    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894046    0.001409   20.479224    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.585544    1.850506   21.807912    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.202547    1.850506   21.807912    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277043    0.001409   20.479224    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.277086    0.018130   23.120087    ( 0.0000,  0.0000,  0.0000)
  21 Cu     3.931968    1.824799    8.661008    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.314966    1.824799    8.661008    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.894089    0.018130   23.120087    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.881552    3.701841   10.021697    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.585249    5.551285   11.260801    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.202252    5.551285   11.260801    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.264549    3.701841   10.021697    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.277161    3.702166   12.617171    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202525    5.551499   13.915698    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.585523    5.551499   13.915698    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894164    3.702166   12.617171    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.894017    3.700962   15.232221    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.585495    5.551507   16.539686    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202498    5.551507   16.539686    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277014    3.700962   15.232221    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277029    3.700976   17.852925    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.202521    5.551490   19.163984    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585519    5.551490   19.163985    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894031    3.700976   17.852925    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894046    3.699584   20.479249    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.585534    5.551500   21.781887    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.202537    5.551500   21.781887    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.277043    3.699584   20.479249    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.277086    3.682862   23.120089    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.202546    5.551513   24.332494    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.585543    5.551513   24.332494    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.894089    3.682862   23.120089    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.112350   -0.007979   10.025493    ( 0.0000,  0.0000,  0.0000)
  49 Cu     6.821138    1.850875   11.269109    ( 0.0000,  0.0000,  0.0000)
  50 Cu     9.438140    1.850875   11.269109    ( 0.0000,  0.0000,  0.0000)
  51 Cu     5.495348   -0.007979   10.025493    ( 0.0000,  0.0000,  0.0000)
  52 Cu     5.511182   -0.001344   12.617349    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.436667    1.850496   13.912100    ( 0.0000,  0.0000,  0.0000)
  54 Cu     6.819664    1.850496   13.912100    ( 0.0000,  0.0000,  0.0000)
  55 Cu     8.128184   -0.001344   12.617349    ( 0.0000,  0.0000,  0.0000)
  56 Cu     8.128018    0.000037   15.232207    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.819504    1.850510   16.541774    ( 0.0000,  0.0000,  0.0000)
  58 Cu     9.436507    1.850510   16.541774    ( 0.0000,  0.0000,  0.0000)
  59 Cu     5.511016    0.000037   15.232207    ( 0.0000,  0.0000,  0.0000)
  60 Cu     5.511033    0.000003   17.852886    ( 0.0000,  0.0000,  0.0000)
  61 Cu     9.436502    1.850514   19.160493    ( 0.0000,  0.0000,  0.0000)
  62 Cu     6.819500    1.850514   19.160493    ( 0.0000,  0.0000,  0.0000)
  63 Cu     8.128035    0.000003   17.852886    ( 0.0000,  0.0000,  0.0000)
  64 Cu     8.128050    0.001409   20.479224    ( 0.0000,  0.0000,  0.0000)
  65 Cu     6.819549    1.850506   21.807912    ( 0.0000,  0.0000,  0.0000)
  66 Cu     9.436551    1.850506   21.807912    ( 0.0000,  0.0000,  0.0000)
  67 Cu     5.511048    0.001409   20.479224    ( 0.0000,  0.0000,  0.0000)
  68 Cu     5.511091    0.018130   23.120087    ( 0.0000,  0.0000,  0.0000)
  69 Cu     9.165973    1.824799    8.661008    ( 0.0000,  0.0000,  0.0000)
  70 Cu     6.548971    1.824799    8.661008    ( 0.0000,  0.0000,  0.0000)
  71 Cu     8.128093    0.018130   23.120087    ( 0.0000,  0.0000,  0.0000)
  72 Cu     8.115556    3.701841   10.021697    ( 0.0000,  0.0000,  0.0000)
  73 Cu     6.819254    5.551285   11.260801    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.436256    5.551285   11.260801    ( 0.0000,  0.0000,  0.0000)
  75 Cu     5.498554    3.701841   10.021697    ( 0.0000,  0.0000,  0.0000)
  76 Cu     5.511166    3.702166   12.617171    ( 0.0000,  0.0000,  0.0000)
  77 Cu     9.436530    5.551499   13.915698    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.819528    5.551499   13.915698    ( 0.0000,  0.0000,  0.0000)
  79 Cu     8.128168    3.702166   12.617171    ( 0.0000,  0.0000,  0.0000)
  80 Cu     8.128021    3.700962   15.232221    ( 0.0000,  0.0000,  0.0000)
  81 Cu     6.819500    5.551507   16.539686    ( 0.0000,  0.0000,  0.0000)
  82 Cu     9.436502    5.551507   16.539686    ( 0.0000,  0.0000,  0.0000)
  83 Cu     5.511019    3.700962   15.232221    ( 0.0000,  0.0000,  0.0000)
  84 Cu     5.511033    3.700976   17.852925    ( 0.0000,  0.0000,  0.0000)
  85 Cu     9.436526    5.551490   19.163985    ( 0.0000,  0.0000,  0.0000)
  86 Cu     6.819524    5.551490   19.163984    ( 0.0000,  0.0000,  0.0000)
  87 Cu     8.128036    3.700976   17.852925    ( 0.0000,  0.0000,  0.0000)
  88 Cu     8.128050    3.699584   20.479249    ( 0.0000,  0.0000,  0.0000)
  89 Cu     6.819539    5.551500   21.781887    ( 0.0000,  0.0000,  0.0000)
  90 Cu     9.436541    5.551500   21.781887    ( 0.0000,  0.0000,  0.0000)
  91 Cu     5.511048    3.699584   20.479249    ( 0.0000,  0.0000,  0.0000)
  92 Cu     5.511091    3.682862   23.120089    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.436550    5.551513   24.332494    ( 0.0000,  0.0000,  0.0000)
  94 Cu     6.819548    5.551513   24.332493    ( 0.0000,  0.0000,  0.0000)
  95 Cu     8.128093    3.682862   23.120089    ( 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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:54:17 -7269.224278  -2.28
iter:   2 21:56:58 -7269.773294  -2.51  -2.25
iter:   3 21:59:37 -7268.330448  -2.99  -2.19
iter:   4 22:02:21 -7267.714658  -3.62  -2.45
iter:   5 22:04:48 -7267.657742  -3.72  -2.77
iter:   6 22:07:06 -7267.631764c -4.13  -3.02
iter:   7 22:09:31 -7267.622201c -4.39  -3.32
iter:   8 22:11:49 -7267.624138c -4.98  -3.50
iter:   9 22:14:05 -7267.621876c -5.51  -3.55
iter:  10 22:16:22 -7267.620452c -5.12  -3.82
iter:  11 22:18:50 -7267.620363c -5.98  -3.94
iter:  12 22:21:48 -7267.620006c -6.24  -4.01c
iter:  13 22:24:51 -7267.620068c -5.83  -4.14c
iter:  14 22:27:50 -7267.619923c -7.08  -4.32c
iter:  15 22:30:49 -7267.619847c -6.62  -4.40c
iter:  16 22:33:45 -7267.619808c -7.27  -4.55c
iter:  17 22:36:42 -7267.619803c -7.03  -4.63c
iter:  18 22:39:41 -7267.619820c -7.73c -4.72c

Converged after 18 iterations.

Dipole moment: (-95.530464, -1.579537, -0.036343) |e|*Ang

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

Kinetic:       +645.334769
Potential:     -730.876717
External:        +0.000000
XC:            -7180.222856
Entropy (-ST):   -1.012267
Local:           -1.348883
--------------------------
Free energy:   -7268.125954
Extrapolated:  -7267.619820

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   526      0.81478    0.56290
  0   527      0.92421    0.23185
  0   528      0.93307    0.21430
  0   529      1.00612    0.10929

  1   526      0.48934    1.82056
  1   527      0.58771    1.58279
  1   528      0.61440    1.48785
  1   529      0.76861    0.76659


Fermi level: 0.72105

No gap

Forces in eV/Ang:
  0 Cu   -0.13518   -0.07806   -0.14328
  1 Cu   -0.00567   -0.00591    0.08190
  2 Cu   -0.00567   -0.00591    0.08190
  3 Cu   -0.13518   -0.07807   -0.14328
  4 Cu    0.00321   -0.01633   -0.04310
  5 Cu    0.00134   -0.00036   -0.00646
  6 Cu    0.00134   -0.00036   -0.00645
  7 Cu    0.00321   -0.01633   -0.04310
  8 Cu    0.00023    0.00667   -0.01151
  9 Cu    0.00005    0.00005    0.00323
 10 Cu    0.00005    0.00005    0.00323
 11 Cu    0.00023    0.00667   -0.01151
 12 Cu    0.00015   -0.00656    0.00075
 13 Cu    0.00007   -0.00004    0.05548
 14 Cu    0.00007   -0.00004    0.05548
 15 Cu    0.00015   -0.00656    0.00076
 16 Cu    0.00017    0.03662    0.00596
 17 Cu    0.00019   -0.00003    0.14268
 18 Cu    0.00019   -0.00003    0.14268
 19 Cu    0.00017    0.03662    0.00596
 20 Cu    0.00018    0.07671   -0.07626
 21 Cu    0.27944    0.05429    0.33359
 22 Cu    0.27945    0.05429    0.33359
 23 Cu    0.00018    0.07671   -0.07626
 24 Cu   -0.11969    0.04899   -0.15904
 25 Cu   -0.02586   -0.01801   -0.00642
 26 Cu   -0.02586   -0.01801   -0.00642
 27 Cu   -0.11969    0.04899   -0.15904
 28 Cu    0.00281    0.01684   -0.04892
 29 Cu    0.00042   -0.00063    0.00436
 30 Cu    0.00042   -0.00063    0.00436
 31 Cu    0.00281    0.01684   -0.04892
 32 Cu    0.00020   -0.00658   -0.01150
 33 Cu    0.00016   -0.00005    0.00593
 34 Cu    0.00016   -0.00005    0.00593
 35 Cu    0.00020   -0.00658   -0.01150
 36 Cu    0.00015    0.00665    0.00078
 37 Cu    0.00024   -0.00006    0.04239
 38 Cu    0.00024   -0.00006    0.04239
 39 Cu    0.00016    0.00665    0.00078
 40 Cu    0.00017   -0.03662    0.00610
 41 Cu    0.00017    0.00001    0.03198
 42 Cu    0.00017    0.00001    0.03198
 43 Cu    0.00017   -0.03662    0.00610
 44 Cu    0.00018   -0.07667   -0.07618
 45 Cu    0.00023    0.00004   -0.11576
 46 Cu    0.00023    0.00004   -0.11576
 47 Cu    0.00018   -0.07667   -0.07618
 48 Cu   -0.13518   -0.07807   -0.14328
 49 Cu   -0.00567   -0.00591    0.08190
 50 Cu   -0.00567   -0.00591    0.08190
 51 Cu   -0.13518   -0.07806   -0.14328
 52 Cu    0.00321   -0.01633   -0.04310
 53 Cu    0.00134   -0.00036   -0.00646
 54 Cu    0.00134   -0.00036   -0.00646
 55 Cu    0.00321   -0.01633   -0.04310
 56 Cu    0.00023    0.00667   -0.01151
 57 Cu    0.00005    0.00005    0.00323
 58 Cu    0.00005    0.00005    0.00323
 59 Cu    0.00023    0.00667   -0.01151
 60 Cu    0.00015   -0.00656    0.00075
 61 Cu    0.00007   -0.00004    0.05548
 62 Cu    0.00007   -0.00004    0.05548
 63 Cu    0.00015   -0.00656    0.00076
 64 Cu    0.00017    0.03662    0.00596
 65 Cu    0.00019   -0.00003    0.14268
 66 Cu    0.00019   -0.00003    0.14268
 67 Cu    0.00017    0.03662    0.00596
 68 Cu    0.00018    0.07671   -0.07626
 69 Cu    0.27944    0.05429    0.33359
 70 Cu    0.27944    0.05429    0.33359
 71 Cu    0.00018    0.07671   -0.07626
 72 Cu   -0.11969    0.04899   -0.15904
 73 Cu   -0.02586   -0.01801   -0.00642
 74 Cu   -0.02586   -0.01801   -0.00642
 75 Cu   -0.11969    0.04899   -0.15904
 76 Cu    0.00281    0.01684   -0.04892
 77 Cu    0.00042   -0.00063    0.00436
 78 Cu    0.00042   -0.00063    0.00436
 79 Cu    0.00281    0.01684   -0.04892
 80 Cu    0.00020   -0.00658   -0.01150
 81 Cu    0.00016   -0.00005    0.00593
 82 Cu    0.00016   -0.00005    0.00593
 83 Cu    0.00020   -0.00658   -0.01150
 84 Cu    0.00016    0.00665    0.00078
 85 Cu    0.00024   -0.00006    0.04239
 86 Cu    0.00024   -0.00006    0.04239
 87 Cu    0.00015    0.00665    0.00078
 88 Cu    0.00017   -0.03662    0.00610
 89 Cu    0.00017    0.00001    0.03198
 90 Cu    0.00017    0.00001    0.03198
 91 Cu    0.00017   -0.03662    0.00610
 92 Cu    0.00018   -0.07667   -0.07619
 93 Cu    0.00023    0.00004   -0.11576
 94 Cu    0.00023    0.00004   -0.11576
 95 Cu    0.00018   -0.07667   -0.07619

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.850323   -0.022190    9.977082    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.589995    1.851544   11.292650    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.206998    1.851544   11.292650    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.233322   -0.022190    9.977082    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.277412   -0.003739   12.616982    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.202950    1.850488   13.906545    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.585948    1.850488   13.906544    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.894413   -0.003739   12.616982    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.893996    0.000103   15.225736    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.585533    1.850528   16.546040    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202535    1.850528   16.546040    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.276994    0.000103   15.225735    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277058    0.000009   17.850558    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202508    1.850540   19.165289    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.585505    1.850540   19.165289    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894060    0.000009   17.850558    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894070    0.003920   20.480605    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.585600    1.850516   21.864636    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.202603    1.850516   21.864636    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277069    0.003920   20.480605    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.277142    0.050423   23.088554    ( 0.0000,  0.0000,  0.0000)
  21 Cu     3.979471    1.837608    8.740052    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.362469    1.837608    8.740053    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.894143    0.050423   23.088554    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.859241    3.703340    9.966524    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.584756    5.550903   11.269543    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.201759    5.550903   11.269543    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.242239    3.703340    9.966524    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.277366    3.704243   12.616487    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202570    5.551498   13.916550    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.585568    5.551498   13.916550    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894368    3.704243   12.616487    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.894005    3.700893   15.225775    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.585521    5.551519   16.540234    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202523    5.551518   16.540233    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277003    3.700893   15.225775    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277059    3.700933   17.850666    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.202574    5.551471   19.175000    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585571    5.551471   19.175001    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894061    3.700933   17.850666    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894070    3.697061   20.480676    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.585573    5.551500   21.792256    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.202575    5.551500   21.792256    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.277068    3.697061   20.480676    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.277142    3.650555   23.088558    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.202576    5.551537   24.318116    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.585573    5.551537   24.318115    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.894144    3.650555   23.088558    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.084328   -0.022190    9.977083    ( 0.0000,  0.0000,  0.0000)
  49 Cu     6.823999    1.851544   11.292649    ( 0.0000,  0.0000,  0.0000)
  50 Cu     9.441002    1.851544   11.292650    ( 0.0000,  0.0000,  0.0000)
  51 Cu     5.467326   -0.022190    9.977083    ( 0.0000,  0.0000,  0.0000)
  52 Cu     5.511416   -0.003739   12.616981    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.436954    1.850488   13.906545    ( 0.0000,  0.0000,  0.0000)
  54 Cu     6.819953    1.850488   13.906545    ( 0.0000,  0.0000,  0.0000)
  55 Cu     8.128418   -0.003739   12.616982    ( 0.0000,  0.0000,  0.0000)
  56 Cu     8.128001    0.000103   15.225736    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.819537    1.850528   16.546041    ( 0.0000,  0.0000,  0.0000)
  58 Cu     9.436539    1.850528   16.546040    ( 0.0000,  0.0000,  0.0000)
  59 Cu     5.510998    0.000103   15.225736    ( 0.0000,  0.0000,  0.0000)
  60 Cu     5.511063    0.000009   17.850558    ( 0.0000,  0.0000,  0.0000)
  61 Cu     9.436512    1.850540   19.165289    ( 0.0000,  0.0000,  0.0000)
  62 Cu     6.819509    1.850540   19.165289    ( 0.0000,  0.0000,  0.0000)
  63 Cu     8.128064    0.000009   17.850558    ( 0.0000,  0.0000,  0.0000)
  64 Cu     8.128076    0.003920   20.480605    ( 0.0000,  0.0000,  0.0000)
  65 Cu     6.819605    1.850516   21.864636    ( 0.0000,  0.0000,  0.0000)
  66 Cu     9.436607    1.850516   21.864636    ( 0.0000,  0.0000,  0.0000)
  67 Cu     5.511073    0.003920   20.480605    ( 0.0000,  0.0000,  0.0000)
  68 Cu     5.511146    0.050424   23.088553    ( 0.0000,  0.0000,  0.0000)
  69 Cu     9.213475    1.837608    8.740052    ( 0.0000,  0.0000,  0.0000)
  70 Cu     6.596473    1.837608    8.740052    ( 0.0000,  0.0000,  0.0000)
  71 Cu     8.128148    0.050424   23.088553    ( 0.0000,  0.0000,  0.0000)
  72 Cu     8.093245    3.703340    9.966524    ( 0.0000,  0.0000,  0.0000)
  73 Cu     6.818760    5.550903   11.269544    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.435763    5.550903   11.269544    ( 0.0000,  0.0000,  0.0000)
  75 Cu     5.476243    3.703339    9.966524    ( 0.0000,  0.0000,  0.0000)
  76 Cu     5.511370    3.704243   12.616487    ( 0.0000,  0.0000,  0.0000)
  77 Cu     9.436574    5.551498   13.916550    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.819573    5.551498   13.916550    ( 0.0000,  0.0000,  0.0000)
  79 Cu     8.128373    3.704243   12.616487    ( 0.0000,  0.0000,  0.0000)
  80 Cu     8.128010    3.700893   15.225775    ( 0.0000,  0.0000,  0.0000)
  81 Cu     6.819525    5.551519   16.540234    ( 0.0000,  0.0000,  0.0000)
  82 Cu     9.436528    5.551519   16.540234    ( 0.0000,  0.0000,  0.0000)
  83 Cu     5.511007    3.700893   15.225775    ( 0.0000,  0.0000,  0.0000)
  84 Cu     5.511064    3.700933   17.850666    ( 0.0000,  0.0000,  0.0000)
  85 Cu     9.436578    5.551471   19.175000    ( 0.0000,  0.0000,  0.0000)
  86 Cu     6.819575    5.551471   19.175000    ( 0.0000,  0.0000,  0.0000)
  87 Cu     8.128065    3.700933   17.850666    ( 0.0000,  0.0000,  0.0000)
  88 Cu     8.128075    3.697060   20.480676    ( 0.0000,  0.0000,  0.0000)
  89 Cu     6.819576    5.551500   21.792256    ( 0.0000,  0.0000,  0.0000)
  90 Cu     9.436579    5.551500   21.792256    ( 0.0000,  0.0000,  0.0000)
  91 Cu     5.511073    3.697061   20.480676    ( 0.0000,  0.0000,  0.0000)
  92 Cu     5.511146    3.650555   23.088558    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.436580    5.551537   24.318116    ( 0.0000,  0.0000,  0.0000)
  94 Cu     6.819578    5.551537   24.318116    ( 0.0000,  0.0000,  0.0000)
  95 Cu     8.128148    3.650555   23.088558    ( 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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:44:05 -7272.072766  -1.81
iter:   2 22:46:43 -7271.839876  -2.11  -2.04
iter:   3 22:49:29 -7269.676503  -2.65  -2.08
iter:   4 22:52:10 -7268.102036  -3.15  -2.23
iter:   5 22:54:53 -7267.916668  -3.28  -2.51
iter:   6 22:57:34 -7267.809822c -3.65  -2.75
iter:   7 23:00:23 -7267.785145c -3.93  -3.06
iter:   8 23:03:04 -7267.785708c -4.38  -3.19
iter:   9 23:05:50 -7267.783308c -5.36  -3.38
iter:  10 23:08:35 -7267.776780c -4.34  -3.44
iter:  11 23:11:20 -7267.775936c -5.67  -3.62
iter:  12 23:14:02 -7267.774279c -5.76  -3.67
iter:  13 23:16:47 -7267.774260c -5.12  -3.80
iter:  14 23:19:28 -7267.773980c -6.51  -4.04c
iter:  15 23:22:20 -7267.773578c -5.86  -4.13c
iter:  16 23:24:46 -7267.773597c -6.71  -4.20c
iter:  17 23:27:12 -7267.773502c -6.52  -4.31c
iter:  18 23:29:33 -7267.773506c -7.36  -4.45c
iter:  19 23:31:54 -7267.773507c -7.44c -4.55c

Converged after 19 iterations.

Dipole moment: (-94.258814, -3.919132, 0.002573) |e|*Ang

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

Kinetic:       +644.934088
Potential:     -730.586299
External:        +0.000000
XC:            -7180.281355
Entropy (-ST):   -1.013524
Local:           -1.333180
--------------------------
Free energy:   -7268.280269
Extrapolated:  -7267.773507

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   526      0.80813    0.55675
  0   527      0.91836    0.22713
  0   528      0.92880    0.20696
  0   529      1.00045    0.10673

  1   526      0.47274    1.83386
  1   527      0.59899    1.51495
  1   528      0.60696    1.48507
  1   529      0.76071    0.76528


Fermi level: 0.71288

No gap

Forces in eV/Ang:
  0 Cu   -0.08708   -0.09966    0.05865
  1 Cu   -0.03117   -0.01755    0.00232
  2 Cu   -0.03117   -0.01755    0.00232
  3 Cu   -0.08708   -0.09966    0.05865
  4 Cu    0.00568   -0.02464   -0.09714
  5 Cu    0.00052   -0.00061    0.03182
  6 Cu    0.00051   -0.00061    0.03182
  7 Cu    0.00568   -0.02464   -0.09714
  8 Cu    0.00081    0.01781    0.02623
  9 Cu   -0.00016   -0.00005   -0.03875
 10 Cu   -0.00017   -0.00005   -0.03874
 11 Cu    0.00081    0.01781    0.02622
 12 Cu    0.00011   -0.01580    0.02404
 13 Cu    0.00011   -0.00037    0.08453
 14 Cu    0.00012   -0.00037    0.08453
 15 Cu    0.00012   -0.01580    0.02404
 16 Cu    0.00022    0.07286    0.00006
 17 Cu    0.00023   -0.00019   -0.20743
 18 Cu    0.00023   -0.00019   -0.20743
 19 Cu    0.00021    0.07286    0.00006
 20 Cu    0.00019   -0.14211    0.12328
 21 Cu    0.27264   -0.00326    0.09639
 22 Cu    0.27264   -0.00326    0.09638
 23 Cu    0.00019   -0.14211    0.12328
 24 Cu   -0.10635    0.16075    0.09293
 25 Cu   -0.06152   -0.04020   -0.10776
 26 Cu   -0.06153   -0.04020   -0.10776
 27 Cu   -0.10636    0.16075    0.09292
 28 Cu    0.00505    0.02823   -0.10458
 29 Cu    0.00057   -0.00208   -0.00629
 30 Cu    0.00057   -0.00208   -0.00628
 31 Cu    0.00505    0.02823   -0.10458
 32 Cu    0.00068   -0.01752    0.02545
 33 Cu    0.00018   -0.00026    0.00233
 34 Cu    0.00018   -0.00026    0.00234
 35 Cu    0.00068   -0.01752    0.02545
 36 Cu    0.00012    0.01643    0.02340
 37 Cu    0.00019    0.00004    0.00062
 38 Cu    0.00020    0.00004    0.00061
 39 Cu    0.00012    0.01643    0.02340
 40 Cu    0.00023   -0.07276    0.00001
 41 Cu    0.00010    0.00002   -0.01388
 42 Cu    0.00010    0.00002   -0.01388
 43 Cu    0.00022   -0.07276    0.00001
 44 Cu    0.00017    0.14235    0.12347
 45 Cu    0.00037   -0.00008   -0.16598
 46 Cu    0.00037   -0.00008   -0.16598
 47 Cu    0.00018    0.14235    0.12347
 48 Cu   -0.08708   -0.09966    0.05865
 49 Cu   -0.03117   -0.01755    0.00232
 50 Cu   -0.03117   -0.01755    0.00232
 51 Cu   -0.08708   -0.09966    0.05865
 52 Cu    0.00568   -0.02464   -0.09714
 53 Cu    0.00052   -0.00061    0.03182
 54 Cu    0.00051   -0.00061    0.03182
 55 Cu    0.00568   -0.02464   -0.09714
 56 Cu    0.00081    0.01781    0.02622
 57 Cu   -0.00016   -0.00005   -0.03875
 58 Cu   -0.00016   -0.00005   -0.03875
 59 Cu    0.00081    0.01781    0.02622
 60 Cu    0.00011   -0.01580    0.02404
 61 Cu    0.00012   -0.00037    0.08453
 62 Cu    0.00012   -0.00037    0.08454
 63 Cu    0.00012   -0.01580    0.02404
 64 Cu    0.00021    0.07286    0.00006
 65 Cu    0.00023   -0.00019   -0.20743
 66 Cu    0.00023   -0.00019   -0.20743
 67 Cu    0.00021    0.07286    0.00006
 68 Cu    0.00019   -0.14212    0.12329
 69 Cu    0.27264   -0.00326    0.09639
 70 Cu    0.27264   -0.00326    0.09639
 71 Cu    0.00019   -0.14211    0.12328
 72 Cu   -0.10636    0.16075    0.09293
 73 Cu   -0.06152   -0.04021   -0.10776
 74 Cu   -0.06152   -0.04021   -0.10776
 75 Cu   -0.10636    0.16075    0.09292
 76 Cu    0.00505    0.02823   -0.10458
 77 Cu    0.00057   -0.00208   -0.00629
 78 Cu    0.00056   -0.00207   -0.00628
 79 Cu    0.00505    0.02823   -0.10458
 80 Cu    0.00068   -0.01752    0.02546
 81 Cu    0.00018   -0.00026    0.00233
 82 Cu    0.00018   -0.00026    0.00234
 83 Cu    0.00068   -0.01752    0.02545
 84 Cu    0.00012    0.01643    0.02340
 85 Cu    0.00020    0.00004    0.00061
 86 Cu    0.00020    0.00004    0.00062
 87 Cu    0.00012    0.01643    0.02340
 88 Cu    0.00022   -0.07276    0.00001
 89 Cu    0.00011    0.00002   -0.01388
 90 Cu    0.00010    0.00002   -0.01388
 91 Cu    0.00022   -0.07276    0.00001
 92 Cu    0.00018    0.14235    0.12347
 93 Cu    0.00037   -0.00008   -0.16598
 94 Cu    0.00037   -0.00008   -0.16598
 95 Cu    0.00018    0.14235    0.12347

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.837205   -0.034076    9.974136    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.587557    1.850006   11.296990    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.204559    1.850006   11.296991    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.220203   -0.034076    9.974136    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.277988   -0.006482   12.607758    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.203049    1.850428   13.908572    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.586047    1.850429   13.908572    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.894990   -0.006482   12.607757    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.894069    0.001794   15.227075    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.585523    1.850527   16.543134    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202526    1.850527   16.543134    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277067    0.001794   15.227075    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277074   -0.001480   17.852417    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202520    1.850510   19.174100    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.585518    1.850510   19.174100    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894076   -0.001480   17.852417    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894095    0.011230   20.480853    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.585632    1.850500   21.855010    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.202634    1.850500   21.855010    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277094    0.011230   20.480853    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.277169    0.042678   23.094657    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.013499    1.839544    8.762984    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.396497    1.839544    8.762984    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.894171    0.042678   23.094657    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.845305    3.718761    9.965624    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.578868    5.547045   11.260913    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.195871    5.547045   11.260913    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.228303    3.718761    9.965624    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.277878    3.707269   12.606506    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202632    5.551302   13.916107    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.585629    5.551302   13.916107    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894880    3.707269   12.606506    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.894067    3.699229   15.227047    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.585542    5.551496   16.540550    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202545    5.551496   16.540550    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277065    3.699229   15.227047    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277076    3.702475   17.852476    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.202601    5.551472   19.176987    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585599    5.551472   19.176988    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894078    3.702475   17.852476    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894095    3.689758   20.480927    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.585589    5.551502   21.792763    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.202591    5.551502   21.792763    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.277094    3.689758   20.480927    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.277168    3.658321   23.094679    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.202616    5.551533   24.299946    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.585613    5.551533   24.299946    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.894170    3.658321   23.094679    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.071209   -0.034076    9.974136    ( 0.0000,  0.0000,  0.0000)
  49 Cu     6.821561    1.850006   11.296990    ( 0.0000,  0.0000,  0.0000)
  50 Cu     9.438564    1.850006   11.296991    ( 0.0000,  0.0000,  0.0000)
  51 Cu     5.454207   -0.034076    9.974136    ( 0.0000,  0.0000,  0.0000)
  52 Cu     5.511993   -0.006482   12.607757    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.437054    1.850429   13.908572    ( 0.0000,  0.0000,  0.0000)
  54 Cu     6.820052    1.850429   13.908572    ( 0.0000,  0.0000,  0.0000)
  55 Cu     8.128995   -0.006482   12.607757    ( 0.0000,  0.0000,  0.0000)
  56 Cu     8.128074    0.001794   15.227075    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.819527    1.850527   16.543134    ( 0.0000,  0.0000,  0.0000)
  58 Cu     9.436530    1.850527   16.543134    ( 0.0000,  0.0000,  0.0000)
  59 Cu     5.511071    0.001794   15.227075    ( 0.0000,  0.0000,  0.0000)
  60 Cu     5.511079   -0.001480   17.852417    ( 0.0000,  0.0000,  0.0000)
  61 Cu     9.436525    1.850510   19.174100    ( 0.0000,  0.0000,  0.0000)
  62 Cu     6.819522    1.850510   19.174100    ( 0.0000,  0.0000,  0.0000)
  63 Cu     8.128081   -0.001480   17.852417    ( 0.0000,  0.0000,  0.0000)
  64 Cu     8.128100    0.011230   20.480853    ( 0.0000,  0.0000,  0.0000)
  65 Cu     6.819636    1.850500   21.855010    ( 0.0000,  0.0000,  0.0000)
  66 Cu     9.436638    1.850500   21.855010    ( 0.0000,  0.0000,  0.0000)
  67 Cu     5.511098    0.011230   20.480853    ( 0.0000,  0.0000,  0.0000)
  68 Cu     5.511173    0.042678   23.094657    ( 0.0000,  0.0000,  0.0000)
  69 Cu     9.247504    1.839544    8.762984    ( 0.0000,  0.0000,  0.0000)
  70 Cu     6.630501    1.839544    8.762984    ( 0.0000,  0.0000,  0.0000)
  71 Cu     8.128175    0.042678   23.094657    ( 0.0000,  0.0000,  0.0000)
  72 Cu     8.079309    3.718761    9.965624    ( 0.0000,  0.0000,  0.0000)
  73 Cu     6.812873    5.547045   11.260913    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.429875    5.547045   11.260913    ( 0.0000,  0.0000,  0.0000)
  75 Cu     5.462307    3.718760    9.965624    ( 0.0000,  0.0000,  0.0000)
  76 Cu     5.511882    3.707269   12.606506    ( 0.0000,  0.0000,  0.0000)
  77 Cu     9.436636    5.551302   13.916107    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.819634    5.551302   13.916107    ( 0.0000,  0.0000,  0.0000)
  79 Cu     8.128885    3.707269   12.606506    ( 0.0000,  0.0000,  0.0000)
  80 Cu     8.128072    3.699229   15.227047    ( 0.0000,  0.0000,  0.0000)
  81 Cu     6.819547    5.551496   16.540550    ( 0.0000,  0.0000,  0.0000)
  82 Cu     9.436549    5.551496   16.540550    ( 0.0000,  0.0000,  0.0000)
  83 Cu     5.511069    3.699229   15.227047    ( 0.0000,  0.0000,  0.0000)
  84 Cu     5.511080    3.702475   17.852476    ( 0.0000,  0.0000,  0.0000)
  85 Cu     9.436605    5.551472   19.176988    ( 0.0000,  0.0000,  0.0000)
  86 Cu     6.819603    5.551472   19.176987    ( 0.0000,  0.0000,  0.0000)
  87 Cu     8.128082    3.702475   17.852476    ( 0.0000,  0.0000,  0.0000)
  88 Cu     8.128100    3.689758   20.480926    ( 0.0000,  0.0000,  0.0000)
  89 Cu     6.819593    5.551502   21.792763    ( 0.0000,  0.0000,  0.0000)
  90 Cu     9.436596    5.551502   21.792763    ( 0.0000,  0.0000,  0.0000)
  91 Cu     5.511098    3.689758   20.480926    ( 0.0000,  0.0000,  0.0000)
  92 Cu     5.511172    3.658321   23.094679    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.436620    5.551533   24.299946    ( 0.0000,  0.0000,  0.0000)
  94 Cu     6.819618    5.551533   24.299946    ( 0.0000,  0.0000,  0.0000)
  95 Cu     8.128175    3.658321   23.094679    ( 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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:35:42 -7269.006634  -2.49
iter:   2 23:38:13 -7269.445503  -2.62  -2.33
iter:   3 23:41:12 -7268.375315  -3.13  -2.27
iter:   4 23:44:11 -7267.911955  -3.90  -2.51
iter:   5 23:47:10 -7267.883959c -3.97  -2.96
iter:   6 23:50:10 -7267.878084c -4.45  -3.18
iter:   7 23:53:08 -7267.873420c -4.62  -3.46
iter:   8 23:56:05 -7267.873896c -5.40  -3.71
iter:   9 23:59:02 -7267.873375c -5.92  -3.77
iter:  10 00:01:59 -7267.873591c -5.94  -3.85
iter:  11 00:04:38 -7267.873583c -6.14  -3.90
iter:  12 00:07:26 -7267.872703c -5.83  -3.90
iter:  13 00:10:09 -7267.872576c -6.52  -4.12c
iter:  14 00:12:54 -7267.872524c -6.35  -4.20c
iter:  15 00:15:38 -7267.872545c -6.80  -4.39c
iter:  16 00:18:29 -7267.872497c -7.02  -4.66c
iter:  17 00:21:12 -7267.872485c -7.86c -4.65c

Converged after 17 iterations.

Dipole moment: (-93.517042, -1.901391, 0.002939) |e|*Ang

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

Kinetic:       +644.818639
Potential:     -730.458959
External:        +0.000000
XC:            -7180.395775
Entropy (-ST):   -1.015391
Local:           -1.328693
--------------------------
Free energy:   -7268.380181
Extrapolated:  -7267.872485

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   526      0.80815    0.54476
  0   527      0.91576    0.22636
  0   528      0.92716    0.20448
  0   529      0.99443    0.10985

  1   526      0.47000    1.83349
  1   527      0.60378    1.48583
  1   528      0.60406    1.48473
  1   529      0.75799    0.76408


Fermi level: 0.70990

No gap

Forces in eV/Ang:
  0 Cu   -0.04012   -0.05110    0.04454
  1 Cu   -0.03687   -0.00766   -0.00518
  2 Cu   -0.03687   -0.00766   -0.00519
  3 Cu   -0.04013   -0.05110    0.04454
  4 Cu   -0.00006   -0.02736   -0.04560
  5 Cu    0.00104    0.00122   -0.00002
  6 Cu    0.00104    0.00122   -0.00002
  7 Cu   -0.00006   -0.02736   -0.04560
  8 Cu    0.00086    0.00074    0.01221
  9 Cu   -0.00008   -0.00010    0.00457
 10 Cu   -0.00008   -0.00010    0.00457
 11 Cu    0.00086    0.00074    0.01221
 12 Cu    0.00008    0.00268    0.02144
 13 Cu    0.00015   -0.00003    0.00005
 14 Cu    0.00015   -0.00003    0.00005
 15 Cu    0.00008    0.00268    0.02144
 16 Cu    0.00019    0.01344    0.01322
 17 Cu    0.00024   -0.00003   -0.11888
 18 Cu    0.00024   -0.00003   -0.11888
 19 Cu    0.00019    0.01344    0.01322
 20 Cu    0.00016   -0.07053    0.07731
 21 Cu    0.20259   -0.00134    0.07280
 22 Cu    0.20259   -0.00134    0.07280
 23 Cu    0.00016   -0.07053    0.07731
 24 Cu   -0.05806    0.08465    0.06567
 25 Cu   -0.06931   -0.01039   -0.06532
 26 Cu   -0.06931   -0.01039   -0.06533
 27 Cu   -0.05806    0.08465    0.06567
 28 Cu   -0.00076    0.01406   -0.04169
 29 Cu    0.00161   -0.00070   -0.01462
 30 Cu    0.00161   -0.00070   -0.01462
 31 Cu   -0.00076    0.01406   -0.04170
 32 Cu    0.00077   -0.00185    0.01098
 33 Cu    0.00030    0.00011    0.00098
 34 Cu    0.00030    0.00011    0.00098
 35 Cu    0.00077   -0.00185    0.01098
 36 Cu    0.00008   -0.00254    0.02119
 37 Cu    0.00017    0.00013    0.01118
 38 Cu    0.00017    0.00013    0.01118
 39 Cu    0.00008   -0.00254    0.02119
 40 Cu    0.00020   -0.01349    0.01304
 41 Cu    0.00013    0.00001   -0.08031
 42 Cu    0.00013    0.00001   -0.08031
 43 Cu    0.00020   -0.01349    0.01304
 44 Cu    0.00015    0.07061    0.07735
 45 Cu    0.00042   -0.00004   -0.06153
 46 Cu    0.00041   -0.00004   -0.06153
 47 Cu    0.00015    0.07060    0.07735
 48 Cu   -0.04013   -0.05110    0.04454
 49 Cu   -0.03687   -0.00766   -0.00518
 50 Cu   -0.03687   -0.00766   -0.00518
 51 Cu   -0.04013   -0.05110    0.04454
 52 Cu   -0.00006   -0.02736   -0.04559
 53 Cu    0.00104    0.00122   -0.00002
 54 Cu    0.00104    0.00122   -0.00002
 55 Cu   -0.00006   -0.02736   -0.04560
 56 Cu    0.00086    0.00073    0.01221
 57 Cu   -0.00008   -0.00010    0.00457
 58 Cu   -0.00008   -0.00010    0.00457
 59 Cu    0.00086    0.00074    0.01221
 60 Cu    0.00008    0.00268    0.02144
 61 Cu    0.00015   -0.00003    0.00005
 62 Cu    0.00015   -0.00003    0.00005
 63 Cu    0.00008    0.00268    0.02144
 64 Cu    0.00019    0.01344    0.01322
 65 Cu    0.00024   -0.00003   -0.11889
 66 Cu    0.00024   -0.00003   -0.11889
 67 Cu    0.00019    0.01344    0.01322
 68 Cu    0.00016   -0.07053    0.07731
 69 Cu    0.20259   -0.00134    0.07280
 70 Cu    0.20259   -0.00134    0.07280
 71 Cu    0.00016   -0.07053    0.07731
 72 Cu   -0.05806    0.08465    0.06567
 73 Cu   -0.06931   -0.01039   -0.06533
 74 Cu   -0.06931   -0.01039   -0.06533
 75 Cu   -0.05806    0.08465    0.06567
 76 Cu   -0.00076    0.01406   -0.04169
 77 Cu    0.00161   -0.00070   -0.01462
 78 Cu    0.00161   -0.00070   -0.01462
 79 Cu   -0.00076    0.01406   -0.04169
 80 Cu    0.00077   -0.00185    0.01098
 81 Cu    0.00030    0.00011    0.00098
 82 Cu    0.00030    0.00011    0.00098
 83 Cu    0.00077   -0.00185    0.01098
 84 Cu    0.00008   -0.00254    0.02119
 85 Cu    0.00017    0.00013    0.01118
 86 Cu    0.00017    0.00013    0.01118
 87 Cu    0.00008   -0.00254    0.02119
 88 Cu    0.00020   -0.01349    0.01304
 89 Cu    0.00013    0.00001   -0.08031
 90 Cu    0.00013    0.00001   -0.08031
 91 Cu    0.00020   -0.01349    0.01304
 92 Cu    0.00015    0.07061    0.07735
 93 Cu    0.00042   -0.00004   -0.06153
 94 Cu    0.00042   -0.00004   -0.06153
 95 Cu    0.00015    0.07061    0.07735

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.813755   -0.055323    9.968868    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.583199    1.847257   11.304750    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.200201    1.847257   11.304750    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.196752   -0.055323    9.968868    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.279019   -0.011385   12.591269    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.203226    1.850323   13.912196    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.586224    1.850323   13.912196    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.896021   -0.011385   12.591268    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.894200    0.004816   15.229470    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.585506    1.850524   16.537939    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202508    1.850524   16.537939    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277198    0.004816   15.229470    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277102   -0.004142   17.855741    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202543    1.850455   19.189851    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.585541    1.850455   19.189851    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894105   -0.004142   17.855741    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894140    0.024297   20.481295    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.585688    1.850470   21.837803    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.202690    1.850470   21.837803    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277137    0.024297   20.481296    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.277217    0.028832   23.105566    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.074325    1.843005    8.803974    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.457323    1.843005    8.803973    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.894220    0.028832   23.105566    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.820394    3.746326    9.964017    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.568344    5.540148   11.245487    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.185346    5.540148   11.245487    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.203391    3.746326    9.964016    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.278793    3.712677   12.588664    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202741    5.550952   13.915314    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.585739    5.550951   13.915314    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.895796    3.712677   12.588664    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.894178    3.696254   15.229320    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.585581    5.551457   16.541115    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202583    5.551457   16.541115    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277176    3.696254   15.229319    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277106    3.705231   17.855713    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.202650    5.551473   19.180539    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585648    5.551473   19.180539    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894108    3.705231   17.855713    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894141    3.676704   20.481374    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.585618    5.551506   21.793669    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.202621    5.551506   21.793669    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.277139    3.676704   20.481375    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.277215    3.672202   23.105621    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.202687    5.551527   24.267468    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.585685    5.551527   24.267468    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.894217    3.672202   23.105620    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.047759   -0.055323    9.968868    ( 0.0000,  0.0000,  0.0000)
  49 Cu     6.817204    1.847257   11.304750    ( 0.0000,  0.0000,  0.0000)
  50 Cu     9.434206    1.847257   11.304750    ( 0.0000,  0.0000,  0.0000)
  51 Cu     5.430757   -0.055323    9.968868    ( 0.0000,  0.0000,  0.0000)
  52 Cu     5.513023   -0.011385   12.591269    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.437231    1.850323   13.912196    ( 0.0000,  0.0000,  0.0000)
  54 Cu     6.820228    1.850323   13.912196    ( 0.0000,  0.0000,  0.0000)
  55 Cu     8.130026   -0.011385   12.591268    ( 0.0000,  0.0000,  0.0000)
  56 Cu     8.128204    0.004816   15.229470    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.819511    1.850524   16.537939    ( 0.0000,  0.0000,  0.0000)
  58 Cu     9.436513    1.850524   16.537939    ( 0.0000,  0.0000,  0.0000)
  59 Cu     5.511202    0.004816   15.229469    ( 0.0000,  0.0000,  0.0000)
  60 Cu     5.511107   -0.004142   17.855741    ( 0.0000,  0.0000,  0.0000)
  61 Cu     9.436547    1.850455   19.189851    ( 0.0000,  0.0000,  0.0000)
  62 Cu     6.819545    1.850455   19.189851    ( 0.0000,  0.0000,  0.0000)
  63 Cu     8.128110   -0.004142   17.855741    ( 0.0000,  0.0000,  0.0000)
  64 Cu     8.128144    0.024297   20.481295    ( 0.0000,  0.0000,  0.0000)
  65 Cu     6.819693    1.850470   21.837803    ( 0.0000,  0.0000,  0.0000)
  66 Cu     9.436695    1.850470   21.837803    ( 0.0000,  0.0000,  0.0000)
  67 Cu     5.511142    0.024297   20.481295    ( 0.0000,  0.0000,  0.0000)
  68 Cu     5.511222    0.028832   23.105566    ( 0.0000,  0.0000,  0.0000)
  69 Cu     9.308329    1.843005    8.803974    ( 0.0000,  0.0000,  0.0000)
  70 Cu     6.691327    1.843005    8.803974    ( 0.0000,  0.0000,  0.0000)
  71 Cu     8.128224    0.028832   23.105566    ( 0.0000,  0.0000,  0.0000)
  72 Cu     8.054398    3.746326    9.964017    ( 0.0000,  0.0000,  0.0000)
  73 Cu     6.802349    5.540148   11.245487    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.419351    5.540148   11.245487    ( 0.0000,  0.0000,  0.0000)
  75 Cu     5.437396    3.746326    9.964017    ( 0.0000,  0.0000,  0.0000)
  76 Cu     5.512798    3.712677   12.588665    ( 0.0000,  0.0000,  0.0000)
  77 Cu     9.436746    5.550952   13.915314    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.819743    5.550952   13.915314    ( 0.0000,  0.0000,  0.0000)
  79 Cu     8.129800    3.712677   12.588664    ( 0.0000,  0.0000,  0.0000)
  80 Cu     8.128183    3.696254   15.229320    ( 0.0000,  0.0000,  0.0000)
  81 Cu     6.819586    5.551457   16.541115    ( 0.0000,  0.0000,  0.0000)
  82 Cu     9.436588    5.551457   16.541115    ( 0.0000,  0.0000,  0.0000)
  83 Cu     5.511181    3.696254   15.229319    ( 0.0000,  0.0000,  0.0000)
  84 Cu     5.511110    3.705231   17.855713    ( 0.0000,  0.0000,  0.0000)
  85 Cu     9.436655    5.551473   19.180539    ( 0.0000,  0.0000,  0.0000)
  86 Cu     6.819653    5.551473   19.180539    ( 0.0000,  0.0000,  0.0000)
  87 Cu     8.128112    3.705231   17.855713    ( 0.0000,  0.0000,  0.0000)
  88 Cu     8.128146    3.676704   20.481374    ( 0.0000,  0.0000,  0.0000)
  89 Cu     6.819623    5.551506   21.793669    ( 0.0000,  0.0000,  0.0000)
  90 Cu     9.436625    5.551506   21.793669    ( 0.0000,  0.0000,  0.0000)
  91 Cu     5.511143    3.676704   20.481374    ( 0.0000,  0.0000,  0.0000)
  92 Cu     5.511219    3.672202   23.105621    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.436692    5.551527   24.267468    ( 0.0000,  0.0000,  0.0000)
  94 Cu     6.819689    5.551527   24.267468    ( 0.0000,  0.0000,  0.0000)
  95 Cu     8.128221    3.672202   23.105621    ( 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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:25:29 -7271.220879  -1.98
iter:   2 00:28:12 -7269.848629  -2.22  -2.09
iter:   3 00:30:50 -7268.771899  -2.97  -2.21
iter:   4 00:33:30 -7268.093660  -3.49  -2.38
iter:   5 00:36:09 -7267.940400  -3.49  -2.67
iter:   6 00:38:52 -7267.923770c -3.97  -2.95
iter:   7 00:41:39 -7267.910849c -4.20  -3.21
iter:   8 00:44:19 -7267.912336c -4.75  -3.43
iter:   9 00:46:47 -7267.910331c -5.09  -3.52
iter:  10 00:49:15 -7267.909140c -5.64  -3.70
iter:  11 00:51:41 -7267.908457c -5.45  -3.82
iter:  12 00:54:14 -7267.907904c -5.77  -3.86
iter:  13 00:56:35 -7267.907627c -6.42  -3.92
iter:  14 00:58:54 -7267.907692c -5.98  -4.04c
iter:  15 01:02:01 -7267.907754c -6.43  -4.23c
iter:  16 01:05:02 -7267.907568c -6.85  -4.27c
iter:  17 01:08:06 -7267.907545c -6.94  -4.39c
iter:  18 01:11:13 -7267.907504c -7.51c -4.57c

Converged after 18 iterations.

Dipole moment: (-92.011315, 1.687974, 0.007422) |e|*Ang

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

Kinetic:       +646.696462
Potential:     -731.927054
External:        +0.000000
XC:            -7180.857300
Entropy (-ST):   -1.018673
Local:           -1.310275
--------------------------
Free energy:   -7268.416840
Extrapolated:  -7267.907504

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   526      0.80923    0.52354
  0   527      0.91132    0.22655
  0   528      0.92465    0.20111
  0   529      0.98459    0.11568

  1   526      0.46662    1.83202
  1   527      0.59877    1.48835
  1   528      0.61406    1.42798
  1   529      0.75248    0.76953


Fermi level: 0.70555

No gap

Forces in eV/Ang:
  0 Cu    0.04636    0.02314    0.01344
  1 Cu   -0.04540    0.00814   -0.00314
  2 Cu   -0.04539    0.00814   -0.00314
  3 Cu    0.04636    0.02314    0.01344
  4 Cu   -0.01071   -0.03196    0.04305
  5 Cu    0.00197    0.00372   -0.05671
  6 Cu    0.00198    0.00372   -0.05671
  7 Cu   -0.01071   -0.03196    0.04305
  8 Cu    0.00091   -0.02815   -0.01885
  9 Cu    0.00014    0.00004    0.07393
 10 Cu    0.00014    0.00004    0.07393
 11 Cu    0.00091   -0.02815   -0.01885
 12 Cu    0.00002    0.03424    0.01552
 13 Cu    0.00028    0.00059   -0.14227
 14 Cu    0.00028    0.00059   -0.14227
 15 Cu    0.00001    0.03424    0.01552
 16 Cu    0.00013   -0.09192    0.03505
 17 Cu    0.00018    0.00024    0.05083
 18 Cu    0.00019    0.00024    0.05083
 19 Cu    0.00013   -0.09192    0.03504
 20 Cu    0.00015    0.06976   -0.01731
 21 Cu    0.06883    0.00332    0.00580
 22 Cu    0.06883    0.00332    0.00580
 23 Cu    0.00015    0.06976   -0.01731
 24 Cu    0.03363   -0.04204    0.00365
 25 Cu   -0.08685    0.04881    0.01900
 26 Cu   -0.08685    0.04882    0.01899
 27 Cu    0.03363   -0.04204    0.00365
 28 Cu   -0.01189   -0.01105    0.06636
 29 Cu    0.00350    0.00140   -0.02840
 30 Cu    0.00350    0.00141   -0.02840
 31 Cu   -0.01189   -0.01105    0.06636
 32 Cu    0.00091    0.02459   -0.02043
 33 Cu    0.00049    0.00052   -0.00474
 34 Cu    0.00049    0.00052   -0.00474
 35 Cu    0.00091    0.02459   -0.02043
 36 Cu    0.00002   -0.03491    0.01581
 37 Cu    0.00012    0.00025    0.03245
 38 Cu    0.00011    0.00025    0.03245
 39 Cu    0.00002   -0.03491    0.01582
 40 Cu    0.00013    0.09156    0.03465
 41 Cu    0.00018   -0.00003   -0.20595
 42 Cu    0.00018   -0.00003   -0.20594
 43 Cu    0.00013    0.09156    0.03464
 44 Cu    0.00015   -0.06995   -0.01754
 45 Cu    0.00023    0.00007    0.12602
 46 Cu    0.00023    0.00007    0.12602
 47 Cu    0.00015   -0.06995   -0.01753
 48 Cu    0.04635    0.02314    0.01344
 49 Cu   -0.04540    0.00814   -0.00314
 50 Cu   -0.04539    0.00814   -0.00314
 51 Cu    0.04636    0.02314    0.01344
 52 Cu   -0.01071   -0.03196    0.04304
 53 Cu    0.00197    0.00372   -0.05671
 54 Cu    0.00198    0.00372   -0.05671
 55 Cu   -0.01071   -0.03196    0.04305
 56 Cu    0.00092   -0.02815   -0.01885
 57 Cu    0.00014    0.00004    0.07393
 58 Cu    0.00014    0.00004    0.07393
 59 Cu    0.00091   -0.02815   -0.01885
 60 Cu    0.00002    0.03424    0.01552
 61 Cu    0.00028    0.00059   -0.14227
 62 Cu    0.00028    0.00059   -0.14227
 63 Cu    0.00002    0.03424    0.01552
 64 Cu    0.00013   -0.09192    0.03505
 65 Cu    0.00018    0.00024    0.05083
 66 Cu    0.00019    0.00024    0.05083
 67 Cu    0.00013   -0.09192    0.03505
 68 Cu    0.00015    0.06976   -0.01731
 69 Cu    0.06883    0.00332    0.00580
 70 Cu    0.06883    0.00332    0.00580
 71 Cu    0.00015    0.06976   -0.01731
 72 Cu    0.03363   -0.04204    0.00365
 73 Cu   -0.08685    0.04882    0.01899
 74 Cu   -0.08685    0.04882    0.01899
 75 Cu    0.03363   -0.04203    0.00365
 76 Cu   -0.01189   -0.01104    0.06636
 77 Cu    0.00350    0.00140   -0.02840
 78 Cu    0.00350    0.00140   -0.02840
 79 Cu   -0.01189   -0.01104    0.06636
 80 Cu    0.00091    0.02459   -0.02043
 81 Cu    0.00049    0.00052   -0.00474
 82 Cu    0.00049    0.00052   -0.00474
 83 Cu    0.00091    0.02459   -0.02043
 84 Cu    0.00002   -0.03491    0.01582
 85 Cu    0.00012    0.00025    0.03245
 86 Cu    0.00012    0.00025    0.03245
 87 Cu    0.00002   -0.03491    0.01582
 88 Cu    0.00013    0.09156    0.03465
 89 Cu    0.00018   -0.00003   -0.20595
 90 Cu    0.00018   -0.00003   -0.20594
 91 Cu    0.00013    0.09156    0.03465
 92 Cu    0.00015   -0.06995   -0.01754
 93 Cu    0.00023    0.00007    0.12602
 94 Cu    0.00023    0.00007    0.12602
 95 Cu    0.00015   -0.06995   -0.01753

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.818467   -0.052793    9.970969    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.579546    1.847954   11.303909    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.196549    1.847954   11.303909    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.201465   -0.052793    9.970969    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.278128   -0.013840   12.595063    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.203377    1.850626   13.907641    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.586375    1.850626   13.907641    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.895130   -0.013840   12.595063    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.894272    0.002480   15.228022    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.585517    1.850528   16.543942    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202519    1.850528   16.543942    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277269    0.002479   15.228022    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277103   -0.001320   17.856982    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202565    1.850504   19.177948    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.585563    1.850504   19.177948    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894105   -0.001320   17.856982    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894149    0.016565   20.484100    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.585701    1.850490   21.841160    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.202703    1.850490   21.841160    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277147    0.016565   20.484101    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.277228    0.034124   23.104563    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.077896    1.842968    8.802202    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.460894    1.842968    8.802202    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.894230    0.034124   23.104563    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.823993    3.742391    9.965387    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.561508    5.544236   11.247140    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.178510    5.544236   11.247141    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.206991    3.742391    9.965386    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.277810    3.711645   12.594378    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.203022    5.551072   13.913012    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.586020    5.551072   13.913012    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894812    3.711645   12.594378    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.894250    3.698302   15.227745    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.585620    5.551499   16.540710    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202622    5.551499   16.540710    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277248    3.698302   15.227745    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277106    3.702354   17.856978    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.202658    5.551493   19.182895    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585656    5.551493   19.182895    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894109    3.702354   17.856978    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894150    3.684407   20.484146    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.585632    5.551503   21.776772    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.202634    5.551503   21.776772    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.277148    3.684407   20.484146    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.277225    3.666894   23.104598    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.202704    5.551532   24.278540    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.585702    5.551532   24.278540    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.894227    3.666894   23.104598    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.052471   -0.052793    9.970969    ( 0.0000,  0.0000,  0.0000)
  49 Cu     6.813551    1.847954   11.303909    ( 0.0000,  0.0000,  0.0000)
  50 Cu     9.430553    1.847954   11.303909    ( 0.0000,  0.0000,  0.0000)
  51 Cu     5.435469   -0.052793    9.970969    ( 0.0000,  0.0000,  0.0000)
  52 Cu     5.512133   -0.013840   12.595063    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.437382    1.850626   13.907641    ( 0.0000,  0.0000,  0.0000)
  54 Cu     6.820380    1.850626   13.907641    ( 0.0000,  0.0000,  0.0000)
  55 Cu     8.129135   -0.013840   12.595062    ( 0.0000,  0.0000,  0.0000)
  56 Cu     8.128276    0.002479   15.228022    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.819521    1.850528   16.543942    ( 0.0000,  0.0000,  0.0000)
  58 Cu     9.436523    1.850528   16.543942    ( 0.0000,  0.0000,  0.0000)
  59 Cu     5.511274    0.002480   15.228021    ( 0.0000,  0.0000,  0.0000)
  60 Cu     5.511107   -0.001320   17.856982    ( 0.0000,  0.0000,  0.0000)
  61 Cu     9.436569    1.850504   19.177948    ( 0.0000,  0.0000,  0.0000)
  62 Cu     6.819567    1.850504   19.177948    ( 0.0000,  0.0000,  0.0000)
  63 Cu     8.128110   -0.001320   17.856982    ( 0.0000,  0.0000,  0.0000)
  64 Cu     8.128154    0.016565   20.484100    ( 0.0000,  0.0000,  0.0000)
  65 Cu     6.819705    1.850490   21.841159    ( 0.0000,  0.0000,  0.0000)
  66 Cu     9.436708    1.850490   21.841160    ( 0.0000,  0.0000,  0.0000)
  67 Cu     5.511151    0.016565   20.484100    ( 0.0000,  0.0000,  0.0000)
  68 Cu     5.511232    0.034124   23.104563    ( 0.0000,  0.0000,  0.0000)
  69 Cu     9.311901    1.842968    8.802202    ( 0.0000,  0.0000,  0.0000)
  70 Cu     6.694898    1.842968    8.802202    ( 0.0000,  0.0000,  0.0000)
  71 Cu     8.128234    0.034124   23.104563    ( 0.0000,  0.0000,  0.0000)
  72 Cu     8.057997    3.742391    9.965387    ( 0.0000,  0.0000,  0.0000)
  73 Cu     6.795513    5.544235   11.247141    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.412515    5.544236   11.247141    ( 0.0000,  0.0000,  0.0000)
  75 Cu     5.440995    3.742391    9.965387    ( 0.0000,  0.0000,  0.0000)
  76 Cu     5.511814    3.711645   12.594378    ( 0.0000,  0.0000,  0.0000)
  77 Cu     9.437026    5.551072   13.913012    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.820024    5.551072   13.913012    ( 0.0000,  0.0000,  0.0000)
  79 Cu     8.128816    3.711645   12.594378    ( 0.0000,  0.0000,  0.0000)
  80 Cu     8.128255    3.698302   15.227745    ( 0.0000,  0.0000,  0.0000)
  81 Cu     6.819624    5.551499   16.540710    ( 0.0000,  0.0000,  0.0000)
  82 Cu     9.436626    5.551499   16.540710    ( 0.0000,  0.0000,  0.0000)
  83 Cu     5.511253    3.698302   15.227745    ( 0.0000,  0.0000,  0.0000)
  84 Cu     5.511111    3.702354   17.856978    ( 0.0000,  0.0000,  0.0000)
  85 Cu     9.436662    5.551493   19.182895    ( 0.0000,  0.0000,  0.0000)
  86 Cu     6.819660    5.551493   19.182895    ( 0.0000,  0.0000,  0.0000)
  87 Cu     8.128113    3.702354   17.856978    ( 0.0000,  0.0000,  0.0000)
  88 Cu     8.128155    3.684407   20.484146    ( 0.0000,  0.0000,  0.0000)
  89 Cu     6.819636    5.551503   21.776772    ( 0.0000,  0.0000,  0.0000)
  90 Cu     9.436638    5.551503   21.776772    ( 0.0000,  0.0000,  0.0000)
  91 Cu     5.511152    3.684407   20.484146    ( 0.0000,  0.0000,  0.0000)
  92 Cu     5.511230    3.666894   23.104598    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.436709    5.551532   24.278540    ( 0.0000,  0.0000,  0.0000)
  94 Cu     6.819706    5.551532   24.278540    ( 0.0000,  0.0000,  0.0000)
  95 Cu     8.128232    3.666894   23.104598    ( 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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:16:10 -7269.803020  -2.72
iter:   2 01:19:17 -7278.047751  -2.24  -2.22
iter:   3 01:22:19 -7268.291966  -2.57  -1.84
iter:   4 01:25:25 -7267.974222  -4.01  -2.59
iter:   5 01:28:30 -7267.949896c -4.80  -3.05
iter:   6 01:31:07 -7267.944453c -4.10  -3.18
iter:   7 01:33:53 -7267.941425c -5.22  -3.52
iter:   8 01:36:34 -7267.940400c -5.38  -3.70
iter:   9 01:39:13 -7267.940111c -5.68  -3.82
iter:  10 01:41:54 -7267.940160c -6.25  -4.00
iter:  11 01:45:01 -7267.940114c -6.25  -4.06c
iter:  12 01:47:42 -7267.940024c -6.45  -4.14c
iter:  13 01:50:22 -7267.939904c -6.55  -4.19c
iter:  14 01:53:06 -7267.939861c -7.34  -4.46c
iter:  15 01:55:49 -7267.939847c -8.05c -4.68c

Converged after 15 iterations.

Dipole moment: (-92.264811, 1.975854, 0.004400) |e|*Ang

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

Kinetic:       +646.311062
Potential:     -731.702571
External:        +0.000000
XC:            -7180.730556
Entropy (-ST):   -1.018008
Local:           -1.308778
--------------------------
Free energy:   -7268.448850
Extrapolated:  -7267.939847

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   526      0.80520    0.53865
  0   527      0.91149    0.22590
  0   528      0.92407    0.20188
  0   529      0.99044    0.10932

  1   526      0.46607    1.83262
  1   527      0.59858    1.48847
  1   528      0.61182    1.43648
  1   529      0.75638    0.75045


Fermi level: 0.70539

No gap

Forces in eV/Ang:
  0 Cu    0.03643    0.02474    0.01330
  1 Cu   -0.03840   -0.00012    0.00330
  2 Cu   -0.03840   -0.00012    0.00330
  3 Cu    0.03643    0.02474    0.01330
  4 Cu   -0.01543   -0.01091    0.02207
  5 Cu    0.00095   -0.00650   -0.01755
  6 Cu    0.00095   -0.00650   -0.01755
  7 Cu   -0.01543   -0.01091    0.02207
  8 Cu    0.00099   -0.00343   -0.00560
  9 Cu    0.00025   -0.00013    0.00124
 10 Cu    0.00025   -0.00013    0.00124
 11 Cu    0.00099   -0.00343   -0.00560
 12 Cu    0.00008   -0.00740    0.01019
 13 Cu    0.00018    0.00006   -0.03052
 14 Cu    0.00018    0.00006   -0.03052
 15 Cu    0.00008   -0.00740    0.01019
 16 Cu    0.00017   -0.00915   -0.00377
 17 Cu    0.00019    0.00007   -0.00357
 18 Cu    0.00019    0.00007   -0.00357
 19 Cu    0.00017   -0.00915   -0.00377
 20 Cu    0.00015    0.00819   -0.00297
 21 Cu    0.06554   -0.00137    0.00530
 22 Cu    0.06554   -0.00138    0.00530
 23 Cu    0.00015    0.00819   -0.00297
 24 Cu    0.02433   -0.02021    0.02090
 25 Cu   -0.06129    0.01380    0.01323
 26 Cu   -0.06129    0.01380    0.01323
 27 Cu    0.02433   -0.02021    0.02090
 28 Cu   -0.01601    0.00287    0.02687
 29 Cu    0.00195   -0.00294   -0.01694
 30 Cu    0.00195   -0.00294   -0.01694
 31 Cu   -0.01601    0.00287    0.02687
 32 Cu    0.00101    0.00386   -0.00238
 33 Cu    0.00054   -0.00086    0.00972
 34 Cu    0.00054   -0.00086    0.00971
 35 Cu    0.00101    0.00386   -0.00238
 36 Cu    0.00008    0.00738    0.00957
 37 Cu    0.00010    0.00005   -0.02976
 38 Cu    0.00010    0.00005   -0.02976
 39 Cu    0.00008    0.00738    0.00957
 40 Cu    0.00017    0.00927   -0.00387
 41 Cu    0.00026   -0.00005   -0.03309
 42 Cu    0.00026   -0.00005   -0.03309
 43 Cu    0.00017    0.00927   -0.00387
 44 Cu    0.00015   -0.00823   -0.00308
 45 Cu    0.00028   -0.00002    0.01628
 46 Cu    0.00028   -0.00002    0.01628
 47 Cu    0.00015   -0.00823   -0.00308
 48 Cu    0.03643    0.02474    0.01330
 49 Cu   -0.03840   -0.00012    0.00330
 50 Cu   -0.03840   -0.00012    0.00330
 51 Cu    0.03643    0.02474    0.01330
 52 Cu   -0.01543   -0.01091    0.02207
 53 Cu    0.00095   -0.00650   -0.01755
 54 Cu    0.00095   -0.00650   -0.01755
 55 Cu   -0.01543   -0.01092    0.02207
 56 Cu    0.00099   -0.00343   -0.00560
 57 Cu    0.00025   -0.00013    0.00124
 58 Cu    0.00025   -0.00013    0.00124
 59 Cu    0.00099   -0.00343   -0.00560
 60 Cu    0.00008   -0.00740    0.01019
 61 Cu    0.00018    0.00006   -0.03052
 62 Cu    0.00018    0.00006   -0.03052
 63 Cu    0.00008   -0.00740    0.01019
 64 Cu    0.00017   -0.00915   -0.00377
 65 Cu    0.00019    0.00007   -0.00357
 66 Cu    0.00018    0.00007   -0.00357
 67 Cu    0.00017   -0.00915   -0.00377
 68 Cu    0.00015    0.00819   -0.00297
 69 Cu    0.06554   -0.00137    0.00530
 70 Cu    0.06554   -0.00137    0.00530
 71 Cu    0.00015    0.00819   -0.00297
 72 Cu    0.02433   -0.02021    0.02090
 73 Cu   -0.06129    0.01380    0.01323
 74 Cu   -0.06129    0.01380    0.01323
 75 Cu    0.02433   -0.02021    0.02090
 76 Cu   -0.01601    0.00287    0.02687
 77 Cu    0.00195   -0.00294   -0.01694
 78 Cu    0.00195   -0.00294   -0.01694
 79 Cu   -0.01601    0.00287    0.02687
 80 Cu    0.00101    0.00386   -0.00238
 81 Cu    0.00054   -0.00086    0.00971
 82 Cu    0.00054   -0.00086    0.00971
 83 Cu    0.00101    0.00386   -0.00238
 84 Cu    0.00008    0.00738    0.00957
 85 Cu    0.00010    0.00005   -0.02976
 86 Cu    0.00010    0.00005   -0.02976
 87 Cu    0.00008    0.00738    0.00957
 88 Cu    0.00017    0.00927   -0.00387
 89 Cu    0.00026   -0.00005   -0.03309
 90 Cu    0.00026   -0.00005   -0.03309
 91 Cu    0.00017    0.00927   -0.00387
 92 Cu    0.00015   -0.00823   -0.00308
 93 Cu    0.00028   -0.00002    0.01628
 94 Cu    0.00028   -0.00002    0.01628
 95 Cu    0.00015   -0.00823   -0.00308

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.822846   -0.050256    9.973071    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.573701    1.847893   11.304475    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.190703    1.847893   11.304475    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.205844   -0.050256    9.973071    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.276034   -0.015913   12.597629    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.203533    1.849824   13.904863    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.586531    1.849824   13.904863    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.893036   -0.015913   12.597629    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.894420    0.001824   15.227237    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.585549    1.850511   16.544754    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202552    1.850511   16.544754    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277418    0.001824   15.227237    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277115   -0.001975   17.858709    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202593    1.850515   19.172903    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.585591    1.850516   19.172903    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894117   -0.001975   17.858709    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894174    0.014838   20.484078    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.585730    1.850501   21.839895    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.202732    1.850501   21.839895    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277172    0.014838   20.484078    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.277252    0.035053   23.104836    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.090067    1.842890    8.804357    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.473065    1.842890    8.804357    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.894254    0.035053   23.104836    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.826499    3.740654    9.968608    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.551850    5.546308   11.248209    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.168852    5.546308   11.248209    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.209497    3.740655    9.968608    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.275618    3.712138   12.597804    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.203327    5.550690   13.910387    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.586324    5.550690   13.910387    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892620    3.712138   12.597804    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.894399    3.698970   15.227352    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.585698    5.551392   16.541936    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202700    5.551392   16.541936    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277397    3.698970   15.227352    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277119    3.703003   17.858622    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.202674    5.551503   19.179529    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585672    5.551503   19.179529    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894121    3.703003   17.858622    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894175    3.686146   20.484105    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.585669    5.551496   21.769721    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.202671    5.551496   21.769721    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.277173    3.686146   20.484105    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.277249    3.665960   23.104855    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.202747    5.551529   24.280730    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.585745    5.551529   24.280730    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.894251    3.665960   23.104855    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.056851   -0.050256    9.973071    ( 0.0000,  0.0000,  0.0000)
  49 Cu     6.807705    1.847893   11.304475    ( 0.0000,  0.0000,  0.0000)
  50 Cu     9.424708    1.847893   11.304475    ( 0.0000,  0.0000,  0.0000)
  51 Cu     5.439848   -0.050256    9.973071    ( 0.0000,  0.0000,  0.0000)
  52 Cu     5.510038   -0.015913   12.597629    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.437538    1.849824   13.904863    ( 0.0000,  0.0000,  0.0000)
  54 Cu     6.820535    1.849824   13.904863    ( 0.0000,  0.0000,  0.0000)
  55 Cu     8.127041   -0.015913   12.597629    ( 0.0000,  0.0000,  0.0000)
  56 Cu     8.128424    0.001824   15.227237    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.819554    1.850511   16.544754    ( 0.0000,  0.0000,  0.0000)
  58 Cu     9.436556    1.850511   16.544754    ( 0.0000,  0.0000,  0.0000)
  59 Cu     5.511422    0.001824   15.227237    ( 0.0000,  0.0000,  0.0000)
  60 Cu     5.511119   -0.001975   17.858709    ( 0.0000,  0.0000,  0.0000)
  61 Cu     9.436598    1.850516   19.172903    ( 0.0000,  0.0000,  0.0000)
  62 Cu     6.819595    1.850516   19.172903    ( 0.0000,  0.0000,  0.0000)
  63 Cu     8.128121   -0.001975   17.858709    ( 0.0000,  0.0000,  0.0000)
  64 Cu     8.128179    0.014838   20.484078    ( 0.0000,  0.0000,  0.0000)
  65 Cu     6.819734    1.850501   21.839895    ( 0.0000,  0.0000,  0.0000)
  66 Cu     9.436736    1.850501   21.839895    ( 0.0000,  0.0000,  0.0000)
  67 Cu     5.511177    0.014838   20.484078    ( 0.0000,  0.0000,  0.0000)
  68 Cu     5.511256    0.035053   23.104836    ( 0.0000,  0.0000,  0.0000)
  69 Cu     9.324071    1.842890    8.804357    ( 0.0000,  0.0000,  0.0000)
  70 Cu     6.707069    1.842890    8.804357    ( 0.0000,  0.0000,  0.0000)
  71 Cu     8.128258    0.035053   23.104836    ( 0.0000,  0.0000,  0.0000)
  72 Cu     8.060504    3.740654    9.968608    ( 0.0000,  0.0000,  0.0000)
  73 Cu     6.785854    5.546308   11.248209    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.402857    5.546308   11.248209    ( 0.0000,  0.0000,  0.0000)
  75 Cu     5.443501    3.740654    9.968609    ( 0.0000,  0.0000,  0.0000)
  76 Cu     5.509623    3.712138   12.597804    ( 0.0000,  0.0000,  0.0000)
  77 Cu     9.437331    5.550690   13.910387    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.820329    5.550690   13.910387    ( 0.0000,  0.0000,  0.0000)
  79 Cu     8.126625    3.712138   12.597804    ( 0.0000,  0.0000,  0.0000)
  80 Cu     8.128404    3.698970   15.227352    ( 0.0000,  0.0000,  0.0000)
  81 Cu     6.819703    5.551392   16.541936    ( 0.0000,  0.0000,  0.0000)
  82 Cu     9.436705    5.551392   16.541936    ( 0.0000,  0.0000,  0.0000)
  83 Cu     5.511402    3.698970   15.227352    ( 0.0000,  0.0000,  0.0000)
  84 Cu     5.511123    3.703003   17.858622    ( 0.0000,  0.0000,  0.0000)
  85 Cu     9.436679    5.551503   19.179529    ( 0.0000,  0.0000,  0.0000)
  86 Cu     6.819677    5.551503   19.179529    ( 0.0000,  0.0000,  0.0000)
  87 Cu     8.128126    3.703003   17.858622    ( 0.0000,  0.0000,  0.0000)
  88 Cu     8.128180    3.686146   20.484105    ( 0.0000,  0.0000,  0.0000)
  89 Cu     6.819674    5.551496   21.769721    ( 0.0000,  0.0000,  0.0000)
  90 Cu     9.436676    5.551496   21.769721    ( 0.0000,  0.0000,  0.0000)
  91 Cu     5.511178    3.686146   20.484105    ( 0.0000,  0.0000,  0.0000)
  92 Cu     5.511253    3.665960   23.104855    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.436752    5.551529   24.280730    ( 0.0000,  0.0000,  0.0000)
  94 Cu     6.819750    5.551529   24.280730    ( 0.0000,  0.0000,  0.0000)
  95 Cu     8.128256    3.665959   23.104855    ( 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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:00:05 -7268.462661  -3.22
iter:   2 02:02:48 -7270.223954  -2.83  -2.52
iter:   3 02:05:37 -7268.024187  -3.22  -2.16
iter:   4 02:08:16 -7267.954357  -4.62  -2.91
iter:   5 02:11:04 -7267.949912c -5.10  -3.37
iter:   6 02:13:58 -7267.949187c -4.97  -3.56
iter:   7 02:16:38 -7267.948919c -6.16  -3.88
iter:   8 02:19:21 -7267.948572c -5.73  -3.93
iter:   9 02:22:02 -7267.948608c -6.46  -4.20c
iter:  10 02:24:54 -7267.948521c -6.59  -4.30c
iter:  11 02:27:22 -7267.948545c -7.13  -4.31c
iter:  12 02:29:52 -7267.948473c -6.90  -4.43c
iter:  13 02:32:07 -7267.948476c -7.80c -4.63c

Converged after 13 iterations.

Dipole moment: (-92.424481, 2.220189, -0.001584) |e|*Ang

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

Kinetic:       +645.503512
Potential:     -730.953825
External:        +0.000000
XC:            -7180.681845
Entropy (-ST):   -1.018101
Local:           -1.307268
--------------------------
Free energy:   -7268.457527
Extrapolated:  -7267.948476

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   526      0.80315    0.54346
  0   527      0.90993    0.22736
  0   528      0.92252    0.20320
  0   529      0.99042    0.10848

  1   526      0.46585    1.83169
  1   527      0.59692    1.49163
  1   528      0.61051    1.43842
  1   529      0.75579    0.74936


Fermi level: 0.70457

No gap

Forces in eV/Ang:
  0 Cu    0.02406    0.01566    0.01509
  1 Cu   -0.02749   -0.00022    0.01576
  2 Cu   -0.02749   -0.00022    0.01576
  3 Cu    0.02406    0.01566    0.01509
  4 Cu   -0.02001    0.00464    0.00763
  5 Cu   -0.00155   -0.00358    0.00132
  6 Cu   -0.00155   -0.00358    0.00132
  7 Cu   -0.02001    0.00464    0.00763
  8 Cu    0.00108   -0.00290    0.00389
  9 Cu    0.00043   -0.00061   -0.00865
 10 Cu    0.00043   -0.00061   -0.00865
 11 Cu    0.00108   -0.00290    0.00389
 12 Cu    0.00017   -0.00162   -0.00882
 13 Cu    0.00013    0.00016    0.00059
 14 Cu    0.00013    0.00016    0.00059
 15 Cu    0.00017   -0.00162   -0.00882
 16 Cu    0.00017    0.01069   -0.00930
 17 Cu    0.00016   -0.00002   -0.00847
 18 Cu    0.00016   -0.00002   -0.00847
 19 Cu    0.00017    0.01069   -0.00930
 20 Cu    0.00017   -0.00224   -0.00341
 21 Cu    0.05255    0.00267   -0.00166
 22 Cu    0.05255    0.00267   -0.00166
 23 Cu    0.00017   -0.00224   -0.00341
 24 Cu    0.01640   -0.01055    0.02316
 25 Cu   -0.02419    0.00039    0.00109
 26 Cu   -0.02419    0.00039    0.00109
 27 Cu    0.01639   -0.01055    0.02316
 28 Cu   -0.01977   -0.00257    0.00612
 29 Cu   -0.00112   -0.00244    0.00873
 30 Cu   -0.00112   -0.00244    0.00873
 31 Cu   -0.01977   -0.00257    0.00612
 32 Cu    0.00112   -0.00045    0.00391
 33 Cu    0.00060    0.00053   -0.00629
 34 Cu    0.00060    0.00053   -0.00629
 35 Cu    0.00112   -0.00045    0.00391
 36 Cu    0.00017    0.00113   -0.00792
 37 Cu    0.00005   -0.00016   -0.01737
 38 Cu    0.00005   -0.00016   -0.01737
 39 Cu    0.00017    0.00113   -0.00792
 40 Cu    0.00017   -0.01057   -0.00960
 41 Cu    0.00027    0.00004    0.01902
 42 Cu    0.00027    0.00004    0.01901
 43 Cu    0.00017   -0.01057   -0.00960
 44 Cu    0.00017    0.00225   -0.00337
 45 Cu    0.00026   -0.00003   -0.00711
 46 Cu    0.00026   -0.00003   -0.00711
 47 Cu    0.00017    0.00225   -0.00337
 48 Cu    0.02406    0.01566    0.01509
 49 Cu   -0.02749   -0.00022    0.01576
 50 Cu   -0.02749   -0.00022    0.01576
 51 Cu    0.02406    0.01566    0.01509
 52 Cu   -0.02001    0.00464    0.00763
 53 Cu   -0.00155   -0.00358    0.00132
 54 Cu   -0.00155   -0.00358    0.00132
 55 Cu   -0.02001    0.00464    0.00763
 56 Cu    0.00108   -0.00290    0.00389
 57 Cu    0.00043   -0.00061   -0.00865
 58 Cu    0.00043   -0.00061   -0.00865
 59 Cu    0.00108   -0.00290    0.00389
 60 Cu    0.00017   -0.00162   -0.00882
 61 Cu    0.00013    0.00016    0.00059
 62 Cu    0.00013    0.00016    0.00059
 63 Cu    0.00017   -0.00162   -0.00882
 64 Cu    0.00017    0.01069   -0.00930
 65 Cu    0.00016   -0.00002   -0.00847
 66 Cu    0.00016   -0.00002   -0.00847
 67 Cu    0.00017    0.01069   -0.00930
 68 Cu    0.00017   -0.00224   -0.00341
 69 Cu    0.05255    0.00267   -0.00166
 70 Cu    0.05255    0.00267   -0.00166
 71 Cu    0.00017   -0.00224   -0.00341
 72 Cu    0.01639   -0.01055    0.02316
 73 Cu   -0.02419    0.00039    0.00109
 74 Cu   -0.02419    0.00039    0.00109
 75 Cu    0.01639   -0.01055    0.02316
 76 Cu   -0.01977   -0.00257    0.00612
 77 Cu   -0.00112   -0.00244    0.00873
 78 Cu   -0.00112   -0.00244    0.00873
 79 Cu   -0.01977   -0.00257    0.00612
 80 Cu    0.00112   -0.00045    0.00391
 81 Cu    0.00060    0.00053   -0.00629
 82 Cu    0.00060    0.00053   -0.00629
 83 Cu    0.00112   -0.00045    0.00391
 84 Cu    0.00017    0.00113   -0.00792
 85 Cu    0.00005   -0.00016   -0.01737
 86 Cu    0.00005   -0.00016   -0.01737
 87 Cu    0.00017    0.00113   -0.00792
 88 Cu    0.00017   -0.01057   -0.00960
 89 Cu    0.00027    0.00004    0.01902
 90 Cu    0.00027    0.00004    0.01901
 91 Cu    0.00017   -0.01057   -0.00960
 92 Cu    0.00017    0.00225   -0.00337
 93 Cu    0.00026   -0.00003   -0.00711
 94 Cu    0.00026   -0.00003   -0.00711
 95 Cu    0.00017    0.00225   -0.00337

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.828198   -0.047426    9.976431    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.565315    1.847806   11.307886    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.182317    1.847806   11.307886    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.211196   -0.047426    9.976431    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.271563   -0.016945   12.599794    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.203384    1.848925   13.903039    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.586382    1.848925   13.903039    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.888565   -0.016945   12.599794    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.894695    0.000708   15.227355    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.585639    1.850401   16.544689    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202641    1.850401   16.544689    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277693    0.000708   15.227355    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277151   -0.002064   17.858456    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202634    1.850555   19.169150    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.585631    1.850555   19.169150    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894153   -0.002064   17.858456    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894220    0.015033   20.483168    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.585777    1.850505   21.837796    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.202779    1.850505   21.837796    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277217    0.015033   20.483168    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.277296    0.035524   23.104720    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.109648    1.843612    8.807856    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.492645    1.843612    8.807856    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.894298    0.035524   23.104720    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.829394    3.739087    9.973884    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.541184    5.547750   11.248228    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.158186    5.547750   11.248228    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.212392    3.739087    9.973883    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.271116    3.712058   12.600438    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.203342    5.550109   13.910152    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.586339    5.550109   13.910152    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.888118    3.712058   12.600438    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.894681    3.699454   15.227605    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.585846    5.551444   16.541341    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202849    5.551444   16.541341    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277679    3.699454   15.227605    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277156    3.703001   17.858488    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.202695    5.551484   19.175943    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585693    5.551484   19.175943    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894158    3.703001   17.858488    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894220    3.685971   20.483128    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.585737    5.551499   21.766092    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.202739    5.551499   21.766092    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.277218    3.685971   20.483128    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.277294    3.665485   23.104736    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.202819    5.551524   24.280723    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.585817    5.551524   24.280724    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.894296    3.665485   23.104736    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.062202   -0.047426    9.976432    ( 0.0000,  0.0000,  0.0000)
  49 Cu     6.799319    1.847806   11.307886    ( 0.0000,  0.0000,  0.0000)
  50 Cu     9.416321    1.847806   11.307886    ( 0.0000,  0.0000,  0.0000)
  51 Cu     5.445200   -0.047426    9.976432    ( 0.0000,  0.0000,  0.0000)
  52 Cu     5.505567   -0.016945   12.599794    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.437388    1.848925   13.903039    ( 0.0000,  0.0000,  0.0000)
  54 Cu     6.820386    1.848925   13.903039    ( 0.0000,  0.0000,  0.0000)
  55 Cu     8.122570   -0.016945   12.599794    ( 0.0000,  0.0000,  0.0000)
  56 Cu     8.128700    0.000708   15.227355    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.819643    1.850401   16.544689    ( 0.0000,  0.0000,  0.0000)
  58 Cu     9.436645    1.850401   16.544689    ( 0.0000,  0.0000,  0.0000)
  59 Cu     5.511697    0.000708   15.227355    ( 0.0000,  0.0000,  0.0000)
  60 Cu     5.511155   -0.002064   17.858456    ( 0.0000,  0.0000,  0.0000)
  61 Cu     9.436638    1.850555   19.169150    ( 0.0000,  0.0000,  0.0000)
  62 Cu     6.819636    1.850555   19.169149    ( 0.0000,  0.0000,  0.0000)
  63 Cu     8.128157   -0.002064   17.858456    ( 0.0000,  0.0000,  0.0000)
  64 Cu     8.128224    0.015033   20.483168    ( 0.0000,  0.0000,  0.0000)
  65 Cu     6.819781    1.850505   21.837796    ( 0.0000,  0.0000,  0.0000)
  66 Cu     9.436784    1.850505   21.837796    ( 0.0000,  0.0000,  0.0000)
  67 Cu     5.511222    0.015033   20.483168    ( 0.0000,  0.0000,  0.0000)
  68 Cu     5.511301    0.035524   23.104720    ( 0.0000,  0.0000,  0.0000)
  69 Cu     9.343652    1.843612    8.807856    ( 0.0000,  0.0000,  0.0000)
  70 Cu     6.726650    1.843612    8.807856    ( 0.0000,  0.0000,  0.0000)
  71 Cu     8.128303    0.035524   23.104720    ( 0.0000,  0.0000,  0.0000)
  72 Cu     8.063398    3.739087    9.973884    ( 0.0000,  0.0000,  0.0000)
  73 Cu     6.775188    5.547750   11.248228    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.392190    5.547750   11.248228    ( 0.0000,  0.0000,  0.0000)
  75 Cu     5.446396    3.739087    9.973884    ( 0.0000,  0.0000,  0.0000)
  76 Cu     5.505121    3.712058   12.600438    ( 0.0000,  0.0000,  0.0000)
  77 Cu     9.437346    5.550109   13.910152    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.820344    5.550109   13.910152    ( 0.0000,  0.0000,  0.0000)
  79 Cu     8.122123    3.712058   12.600438    ( 0.0000,  0.0000,  0.0000)
  80 Cu     8.128686    3.699454   15.227605    ( 0.0000,  0.0000,  0.0000)
  81 Cu     6.819851    5.551444   16.541341    ( 0.0000,  0.0000,  0.0000)
  82 Cu     9.436853    5.551444   16.541341    ( 0.0000,  0.0000,  0.0000)
  83 Cu     5.511683    3.699454   15.227605    ( 0.0000,  0.0000,  0.0000)
  84 Cu     5.511160    3.703001   17.858488    ( 0.0000,  0.0000,  0.0000)
  85 Cu     9.436700    5.551484   19.175943    ( 0.0000,  0.0000,  0.0000)
  86 Cu     6.819697    5.551485   19.175943    ( 0.0000,  0.0000,  0.0000)
  87 Cu     8.128162    3.703001   17.858488    ( 0.0000,  0.0000,  0.0000)
  88 Cu     8.128225    3.685971   20.483128    ( 0.0000,  0.0000,  0.0000)
  89 Cu     6.819741    5.551499   21.766092    ( 0.0000,  0.0000,  0.0000)
  90 Cu     9.436744    5.551499   21.766092    ( 0.0000,  0.0000,  0.0000)
  91 Cu     5.511223    3.685971   20.483128    ( 0.0000,  0.0000,  0.0000)
  92 Cu     5.511298    3.665485   23.104736    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.436823    5.551524   24.280724    ( 0.0000,  0.0000,  0.0000)
  94 Cu     6.819821    5.551524   24.280723    ( 0.0000,  0.0000,  0.0000)
  95 Cu     8.128300    3.665485   23.104736    ( 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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:35:48 -7268.450223  -3.19
iter:   2 02:38:11 -7269.984550  -2.84  -2.51
iter:   3 02:40:29 -7268.040852  -3.25  -2.19
iter:   4 02:42:48 -7267.958704  -4.60  -2.89
iter:   5 02:45:11 -7267.955519c -5.42  -3.45
iter:   6 02:47:36 -7267.955418c -5.43  -3.71
iter:   7 02:50:00 -7267.955082c -6.16  -3.88
iter:   8 02:52:45 -7267.954919c -6.09  -4.05c
iter:   9 02:55:44 -7267.955108c -6.30  -4.26c
iter:  10 02:58:44 -7267.954896c -6.59  -4.32c
iter:  11 03:01:57 -7267.954882c -7.02  -4.65c
iter:  12 03:05:10 -7267.954860c -7.09  -4.66c
iter:  13 03:08:16 -7267.954841c -7.61c -4.80c

Converged after 13 iterations.

Dipole moment: (-92.524773, 2.056894, -0.003767) |e|*Ang

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

Kinetic:       +646.431423
Potential:     -731.723299
External:        +0.000000
XC:            -7180.849315
Entropy (-ST):   -1.018556
Local:           -1.304370
--------------------------
Free energy:   -7268.464119
Extrapolated:  -7267.954841

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   526      0.80096    0.55112
  0   527      0.90822    0.23030
  0   528      0.92080    0.20588
  0   529      0.99025    0.10839

  1   526      0.46656    1.83017
  1   527      0.59488    1.49835
  1   528      0.61052    1.43731
  1   529      0.75579    0.74809


Fermi level: 0.70430

No gap

Forces in eV/Ang:
  0 Cu    0.01565    0.01099    0.01048
  1 Cu   -0.01645   -0.00072    0.01165
  2 Cu   -0.01645   -0.00072    0.01165
  3 Cu    0.01565    0.01099    0.01048
  4 Cu   -0.02194    0.00340    0.00516
  5 Cu   -0.00610   -0.00109    0.02411
  6 Cu   -0.00610   -0.00108    0.02411
  7 Cu   -0.02194    0.00340    0.00516
  8 Cu    0.00066    0.00527    0.00363
  9 Cu    0.00072   -0.00099   -0.01750
 10 Cu    0.00072   -0.00099   -0.01750
 11 Cu    0.00066    0.00527    0.00363
 12 Cu    0.00032   -0.00050   -0.01380
 13 Cu    0.00012   -0.00059    0.01716
 14 Cu    0.00012   -0.00059    0.01716
 15 Cu    0.00032   -0.00050   -0.01380
 16 Cu    0.00016    0.01069   -0.00983
 17 Cu    0.00015    0.00008   -0.00501
 18 Cu    0.00015    0.00008   -0.00501
 19 Cu    0.00016    0.01069   -0.00983
 20 Cu    0.00020   -0.00500   -0.00909
 21 Cu    0.03336    0.00520   -0.00783
 22 Cu    0.03336    0.00520   -0.00783
 23 Cu    0.00020   -0.00500   -0.00909
 24 Cu    0.01324   -0.00747    0.01584
 25 Cu    0.00931   -0.00561    0.00136
 26 Cu    0.00931   -0.00561    0.00137
 27 Cu    0.01324   -0.00747    0.01584
 28 Cu   -0.02108    0.00382    0.00099
 29 Cu   -0.00671   -0.00167    0.01181
 30 Cu   -0.00671   -0.00167    0.01181
 31 Cu   -0.02108    0.00382    0.00099
 32 Cu    0.00072   -0.00912    0.00305
 33 Cu    0.00072   -0.00079   -0.00582
 34 Cu    0.00072   -0.00079   -0.00582
 35 Cu    0.00072   -0.00912    0.00305
 36 Cu    0.00031    0.00043   -0.01408
 37 Cu    0.00004    0.00013   -0.00155
 38 Cu    0.00004    0.00013   -0.00155
 39 Cu    0.00031    0.00043   -0.01408
 40 Cu    0.00016   -0.01055   -0.00923
 41 Cu    0.00025   -0.00004    0.03433
 42 Cu    0.00025   -0.00004    0.03433
 43 Cu    0.00016   -0.01054   -0.00923
 44 Cu    0.00020    0.00501   -0.00919
 45 Cu    0.00022   -0.00003   -0.01829
 46 Cu    0.00021   -0.00003   -0.01829
 47 Cu    0.00020    0.00501   -0.00919
 48 Cu    0.01565    0.01099    0.01048
 49 Cu   -0.01645   -0.00072    0.01165
 50 Cu   -0.01645   -0.00072    0.01165
 51 Cu    0.01565    0.01099    0.01048
 52 Cu   -0.02194    0.00340    0.00516
 53 Cu   -0.00610   -0.00108    0.02411
 54 Cu   -0.00610   -0.00109    0.02411
 55 Cu   -0.02194    0.00340    0.00516
 56 Cu    0.00066    0.00527    0.00363
 57 Cu    0.00072   -0.00099   -0.01750
 58 Cu    0.00072   -0.00099   -0.01750
 59 Cu    0.00066    0.00527    0.00363
 60 Cu    0.00032   -0.00050   -0.01380
 61 Cu    0.00012   -0.00059    0.01716
 62 Cu    0.00012   -0.00059    0.01716
 63 Cu    0.00032   -0.00050   -0.01380
 64 Cu    0.00016    0.01069   -0.00983
 65 Cu    0.00015    0.00008   -0.00501
 66 Cu    0.00015    0.00008   -0.00501
 67 Cu    0.00016    0.01069   -0.00983
 68 Cu    0.00020   -0.00500   -0.00909
 69 Cu    0.03336    0.00520   -0.00783
 70 Cu    0.03336    0.00520   -0.00783
 71 Cu    0.00020   -0.00500   -0.00909
 72 Cu    0.01324   -0.00747    0.01584
 73 Cu    0.00931   -0.00561    0.00137
 74 Cu    0.00931   -0.00561    0.00136
 75 Cu    0.01324   -0.00747    0.01584
 76 Cu   -0.02108    0.00382    0.00099
 77 Cu   -0.00671   -0.00167    0.01181
 78 Cu   -0.00671   -0.00167    0.01181
 79 Cu   -0.02108    0.00381    0.00099
 80 Cu    0.00072   -0.00912    0.00305
 81 Cu    0.00072   -0.00079   -0.00582
 82 Cu    0.00072   -0.00079   -0.00582
 83 Cu    0.00072   -0.00912    0.00305
 84 Cu    0.00031    0.00043   -0.01408
 85 Cu    0.00004    0.00013   -0.00155
 86 Cu    0.00004    0.00013   -0.00155
 87 Cu    0.00031    0.00043   -0.01408
 88 Cu    0.00016   -0.01054   -0.00922
 89 Cu    0.00025   -0.00004    0.03433
 90 Cu    0.00025   -0.00004    0.03433
 91 Cu    0.00016   -0.01054   -0.00923
 92 Cu    0.00020    0.00501   -0.00919
 93 Cu    0.00021   -0.00003   -0.01829
 94 Cu    0.00021   -0.00003   -0.01829
 95 Cu    0.00020    0.00501   -0.00919

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.835348   -0.043265    9.980677    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.555287    1.847660   11.312211    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.172289    1.847660   11.312211    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.218346   -0.043264    9.980677    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.264408   -0.018068   12.602952    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.202286    1.848026   13.904829    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.585283    1.848026   13.904829    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.881410   -0.018068   12.602952    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.895025    0.000552   15.227598    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.585829    1.850160   16.542602    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202832    1.850160   16.542602    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.278022    0.000552   15.227598    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277232   -0.002048   17.856650    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202691    1.850480   19.167122    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.585689    1.850480   19.167122    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894234   -0.002048   17.856650    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894284    0.015617   20.481348    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.585842    1.850527   21.835892    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.202844    1.850527   21.835892    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277282    0.015618   20.481348    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.277367    0.035920   23.102969    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.132390    1.845071    8.810219    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.515388    1.845071    8.810219    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.894369    0.035920   23.102969    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.834011    3.736333    9.980414    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.532670    5.548670   11.248819    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.149672    5.548670   11.248819    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.217009    3.736333    9.980414    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.264049    3.712840   12.603642    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202287    5.549381   13.910924    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.585284    5.549381   13.910924    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.881051    3.712840   12.603642    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.895025    3.698538   15.227924    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.586089    5.551300   16.540333    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203091    5.551300   16.540333    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.278023    3.698538   15.227924    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277237    3.702914   17.856670    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.202721    5.551504   19.173138    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585719    5.551504   19.173138    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894239    3.702914   17.856669    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894284    3.685424   20.481369    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.585833    5.551492   21.765521    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.202835    5.551492   21.765521    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.277282    3.685424   20.481369    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.277365    3.665087   23.102957    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.202915    5.551516   24.279028    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.585913    5.551516   24.279028    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.894368    3.665087   23.102957    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.069352   -0.043264    9.980677    ( 0.0000,  0.0000,  0.0000)
  49 Cu     6.789291    1.847660   11.312212    ( 0.0000,  0.0000,  0.0000)
  50 Cu     9.406293    1.847660   11.312211    ( 0.0000,  0.0000,  0.0000)
  51 Cu     5.452350   -0.043264    9.980677    ( 0.0000,  0.0000,  0.0000)
  52 Cu     5.498412   -0.018068   12.602952    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.436290    1.848026   13.904829    ( 0.0000,  0.0000,  0.0000)
  54 Cu     6.819288    1.848026   13.904829    ( 0.0000,  0.0000,  0.0000)
  55 Cu     8.115414   -0.018068   12.602953    ( 0.0000,  0.0000,  0.0000)
  56 Cu     8.129029    0.000552   15.227598    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.819834    1.850160   16.542602    ( 0.0000,  0.0000,  0.0000)
  58 Cu     9.436836    1.850160   16.542602    ( 0.0000,  0.0000,  0.0000)
  59 Cu     5.512027    0.000552   15.227598    ( 0.0000,  0.0000,  0.0000)
  60 Cu     5.511236   -0.002048   17.856650    ( 0.0000,  0.0000,  0.0000)
  61 Cu     9.436695    1.850480   19.167122    ( 0.0000,  0.0000,  0.0000)
  62 Cu     6.819693    1.850480   19.167122    ( 0.0000,  0.0000,  0.0000)
  63 Cu     8.128238   -0.002048   17.856650    ( 0.0000,  0.0000,  0.0000)
  64 Cu     8.128288    0.015617   20.481348    ( 0.0000,  0.0000,  0.0000)
  65 Cu     6.819846    1.850527   21.835892    ( 0.0000,  0.0000,  0.0000)
  66 Cu     9.436848    1.850527   21.835892    ( 0.0000,  0.0000,  0.0000)
  67 Cu     5.511286    0.015617   20.481348    ( 0.0000,  0.0000,  0.0000)
  68 Cu     5.511372    0.035920   23.102969    ( 0.0000,  0.0000,  0.0000)
  69 Cu     9.366395    1.845071    8.810219    ( 0.0000,  0.0000,  0.0000)
  70 Cu     6.749392    1.845071    8.810219    ( 0.0000,  0.0000,  0.0000)
  71 Cu     8.128374    0.035920   23.102969    ( 0.0000,  0.0000,  0.0000)
  72 Cu     8.068015    3.736333    9.980414    ( 0.0000,  0.0000,  0.0000)
  73 Cu     6.766674    5.548670   11.248819    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.383676    5.548670   11.248818    ( 0.0000,  0.0000,  0.0000)
  75 Cu     5.451013    3.736333    9.980414    ( 0.0000,  0.0000,  0.0000)
  76 Cu     5.498053    3.712840   12.603642    ( 0.0000,  0.0000,  0.0000)
  77 Cu     9.436291    5.549381   13.910924    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.819289    5.549381   13.910924    ( 0.0000,  0.0000,  0.0000)
  79 Cu     8.115056    3.712840   12.603642    ( 0.0000,  0.0000,  0.0000)
  80 Cu     8.129029    3.698538   15.227923    ( 0.0000,  0.0000,  0.0000)
  81 Cu     6.820094    5.551300   16.540333    ( 0.0000,  0.0000,  0.0000)
  82 Cu     9.437096    5.551300   16.540333    ( 0.0000,  0.0000,  0.0000)
  83 Cu     5.512027    3.698538   15.227924    ( 0.0000,  0.0000,  0.0000)
  84 Cu     5.511241    3.702914   17.856670    ( 0.0000,  0.0000,  0.0000)
  85 Cu     9.436726    5.551504   19.173138    ( 0.0000,  0.0000,  0.0000)
  86 Cu     6.819724    5.551504   19.173138    ( 0.0000,  0.0000,  0.0000)
  87 Cu     8.128244    3.702914   17.856670    ( 0.0000,  0.0000,  0.0000)
  88 Cu     8.128289    3.685424   20.481369    ( 0.0000,  0.0000,  0.0000)
  89 Cu     6.819837    5.551492   21.765521    ( 0.0000,  0.0000,  0.0000)
  90 Cu     9.436839    5.551492   21.765521    ( 0.0000,  0.0000,  0.0000)
  91 Cu     5.511287    3.685424   20.481369    ( 0.0000,  0.0000,  0.0000)
  92 Cu     5.511370    3.665087   23.102957    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.436919    5.551516   24.279028    ( 0.0000,  0.0000,  0.0000)
  94 Cu     6.819917    5.551516   24.279028    ( 0.0000,  0.0000,  0.0000)
  95 Cu     8.128372    3.665087   23.102957    ( 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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:13:13 -7268.621730  -3.04
iter:   2 03:16:11 -7270.070899  -2.75  -2.44
iter:   3 03:19:20 -7268.144607  -3.17  -2.19
iter:   4 03:22:10 -7267.963344  -4.33  -2.72
iter:   5 03:24:46 -7267.960498c -5.45  -3.45
iter:   6 03:27:28 -7267.960186c -5.58  -3.71
iter:   7 03:30:13 -7267.959733c -5.85  -3.84
iter:   8 03:33:07 -7267.959599c -6.31  -4.05c
iter:   9 03:35:49 -7267.959714c -5.97  -4.16c
iter:  10 03:38:29 -7267.959551c -6.64  -4.41c
iter:  11 03:41:09 -7267.959604c -6.47  -4.50c
iter:  12 03:43:58 -7267.959607c -7.95c -4.61c

Converged after 12 iterations.

Dipole moment: (-92.603646, 1.529448, -0.002700) |e|*Ang

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

Kinetic:       +646.902053
Potential:     -732.053144
External:        +0.000000
XC:            -7181.000622
Entropy (-ST):   -1.019008
Local:           -1.298391
--------------------------
Free energy:   -7268.469111
Extrapolated:  -7267.959607

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   526      0.80041    0.55618
  0   527      0.90744    0.23336
  0   528      0.92025    0.20823
  0   529      0.98960    0.10980

  1   526      0.46787    1.82925
  1   527      0.59379    1.50510
  1   528      0.61125    1.43727
  1   529      0.75589    0.75098


Fermi level: 0.70502

No gap

Forces in eV/Ang:
  0 Cu    0.00658    0.00309    0.00918
  1 Cu   -0.00352   -0.00147    0.01360
  2 Cu   -0.00352   -0.00147    0.01360
  3 Cu    0.00658    0.00309    0.00918
  4 Cu   -0.01772    0.00510    0.00134
  5 Cu   -0.01138    0.00250    0.01825
  6 Cu   -0.01139    0.00250    0.01825
  7 Cu   -0.01772    0.00510    0.00134
  8 Cu   -0.00091   -0.00252    0.00290
  9 Cu    0.00097   -0.00111   -0.00543
 10 Cu    0.00097   -0.00111   -0.00543
 11 Cu   -0.00091   -0.00252    0.00290
 12 Cu    0.00051    0.00079   -0.01424
 13 Cu    0.00016    0.00011    0.01246
 14 Cu    0.00016    0.00011    0.01246
 15 Cu    0.00051    0.00079   -0.01424
 16 Cu    0.00014    0.00204   -0.01168
 17 Cu    0.00014   -0.00013   -0.00333
 18 Cu    0.00014   -0.00013   -0.00333
 19 Cu    0.00014    0.00204   -0.01168
 20 Cu    0.00023   -0.00526   -0.00931
 21 Cu    0.01054    0.00473   -0.00542
 22 Cu    0.01054    0.00473   -0.00542
 23 Cu    0.00023   -0.00526   -0.00931
 24 Cu    0.00977   -0.00156    0.00947
 25 Cu    0.03792   -0.00573    0.00240
 26 Cu    0.03792   -0.00573    0.00240
 27 Cu    0.00977   -0.00156    0.00947
 28 Cu   -0.01662    0.00120   -0.00126
 29 Cu   -0.01332    0.00036    0.01744
 30 Cu   -0.01332    0.00036    0.01744
 31 Cu   -0.01662    0.00120   -0.00126
 32 Cu   -0.00085   -0.00087    0.00133
 33 Cu    0.00074   -0.00148   -0.00835
 34 Cu    0.00074   -0.00148   -0.00835
 35 Cu   -0.00085   -0.00087    0.00133
 36 Cu    0.00050   -0.00177   -0.01408
 37 Cu    0.00011   -0.00036    0.00809
 38 Cu    0.00011   -0.00036    0.00809
 39 Cu    0.00050   -0.00177   -0.01408
 40 Cu    0.00014   -0.00230   -0.01206
 41 Cu    0.00019    0.00019    0.02061
 42 Cu    0.00019    0.00019    0.02061
 43 Cu    0.00013   -0.00230   -0.01206
 44 Cu    0.00023    0.00538   -0.00906
 45 Cu    0.00016   -0.00006   -0.01800
 46 Cu    0.00016   -0.00006   -0.01800
 47 Cu    0.00023    0.00538   -0.00906
 48 Cu    0.00658    0.00309    0.00919
 49 Cu   -0.00352   -0.00147    0.01360
 50 Cu   -0.00352   -0.00147    0.01360
 51 Cu    0.00658    0.00309    0.00919
 52 Cu   -0.01772    0.00511    0.00134
 53 Cu   -0.01138    0.00250    0.01825
 54 Cu   -0.01139    0.00250    0.01825
 55 Cu   -0.01772    0.00510    0.00134
 56 Cu   -0.00091   -0.00252    0.00290
 57 Cu    0.00097   -0.00111   -0.00543
 58 Cu    0.00097   -0.00111   -0.00543
 59 Cu   -0.00091   -0.00252    0.00290
 60 Cu    0.00051    0.00079   -0.01424
 61 Cu    0.00016    0.00011    0.01246
 62 Cu    0.00016    0.00011    0.01246
 63 Cu    0.00051    0.00079   -0.01424
 64 Cu    0.00014    0.00204   -0.01168
 65 Cu    0.00014   -0.00013   -0.00333
 66 Cu    0.00014   -0.00013   -0.00333
 67 Cu    0.00014    0.00204   -0.01168
 68 Cu    0.00023   -0.00526   -0.00931
 69 Cu    0.01054    0.00473   -0.00542
 70 Cu    0.01054    0.00473   -0.00542
 71 Cu    0.00023   -0.00526   -0.00931
 72 Cu    0.00977   -0.00156    0.00947
 73 Cu    0.03792   -0.00573    0.00240
 74 Cu    0.03792   -0.00573    0.00240
 75 Cu    0.00977   -0.00155    0.00947
 76 Cu   -0.01662    0.00120   -0.00126
 77 Cu   -0.01332    0.00036    0.01744
 78 Cu   -0.01332    0.00036    0.01744
 79 Cu   -0.01662    0.00120   -0.00126
 80 Cu   -0.00085   -0.00087    0.00133
 81 Cu    0.00074   -0.00149   -0.00835
 82 Cu    0.00074   -0.00148   -0.00835
 83 Cu   -0.00085   -0.00087    0.00133
 84 Cu    0.00050   -0.00177   -0.01408
 85 Cu    0.00011   -0.00036    0.00809
 86 Cu    0.00011   -0.00036    0.00809
 87 Cu    0.00050   -0.00177   -0.01408
 88 Cu    0.00013   -0.00230   -0.01206
 89 Cu    0.00019    0.00019    0.02061
 90 Cu    0.00019    0.00018    0.02061
 91 Cu    0.00013   -0.00230   -0.01206
 92 Cu    0.00023    0.00538   -0.00906
 93 Cu    0.00016   -0.00006   -0.01800
 94 Cu    0.00016   -0.00006   -0.01800
 95 Cu    0.00023    0.00538   -0.00906

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.841329   -0.039800    9.984858    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.548528    1.847415   11.316439    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.165530    1.847416   11.316439    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.224327   -0.039800    9.984858    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.257792   -0.018160   12.605550    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.200110    1.847784   13.907411    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.583108    1.847784   13.907412    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.874795   -0.018160   12.605550    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.895080   -0.000294   15.227970    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.586073    1.849875   16.541271    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.203075    1.849875   16.541271    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.278078   -0.000294   15.227970    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277349   -0.001959   17.853965    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202749    1.850479   19.166296    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.585746    1.850479   19.166296    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894351   -0.001959   17.853965    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894341    0.015536   20.478713    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.585900    1.850519   21.834374    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.202902    1.850519   21.834374    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277339    0.015536   20.478713    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.277440    0.035790   23.100710    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.146848    1.846375    8.810274    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.529846    1.846375    8.810274    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.894442    0.035790   23.100710    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.838785    3.733871    9.985957    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.531930    5.548927   11.249917    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.148932    5.548927   11.249917    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.221783    3.733871    9.985957    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.257616    3.713264   12.606134    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.199885    5.549003   13.913413    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.582883    5.549003   13.913413    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.874618    3.713264   12.606134    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.895097    3.698342   15.228173    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.586334    5.551008   16.538748    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203336    5.551009   16.538748    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.278094    3.698341   15.228173    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277353    3.702628   17.854015    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.202754    5.551455   19.172061    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585752    5.551454   19.172061    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894355    3.702628   17.854015    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894341    3.685486   20.478683    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.585916    5.551517   21.766424    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.202918    5.551517   21.766424    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.277338    3.685486   20.478683    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.277439    3.665231   23.100724    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.202994    5.551502   24.276792    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.585992    5.551502   24.276792    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.894441    3.665231   23.100724    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.075334   -0.039800    9.984858    ( 0.0000,  0.0000,  0.0000)
  49 Cu     6.782532    1.847415   11.316440    ( 0.0000,  0.0000,  0.0000)
  50 Cu     9.399535    1.847415   11.316440    ( 0.0000,  0.0000,  0.0000)
  51 Cu     5.458331   -0.039800    9.984858    ( 0.0000,  0.0000,  0.0000)
  52 Cu     5.491797   -0.018160   12.605550    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.434114    1.847784   13.907411    ( 0.0000,  0.0000,  0.0000)
  54 Cu     6.817112    1.847784   13.907412    ( 0.0000,  0.0000,  0.0000)
  55 Cu     8.108799   -0.018160   12.605550    ( 0.0000,  0.0000,  0.0000)
  56 Cu     8.129085   -0.000294   15.227971    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.820078    1.849875   16.541271    ( 0.0000,  0.0000,  0.0000)
  58 Cu     9.437080    1.849875   16.541271    ( 0.0000,  0.0000,  0.0000)
  59 Cu     5.512083   -0.000294   15.227971    ( 0.0000,  0.0000,  0.0000)
  60 Cu     5.511353   -0.001959   17.853965    ( 0.0000,  0.0000,  0.0000)
  61 Cu     9.436753    1.850479   19.166296    ( 0.0000,  0.0000,  0.0000)
  62 Cu     6.819751    1.850479   19.166296    ( 0.0000,  0.0000,  0.0000)
  63 Cu     8.128355   -0.001959   17.853965    ( 0.0000,  0.0000,  0.0000)
  64 Cu     8.128345    0.015536   20.478713    ( 0.0000,  0.0000,  0.0000)
  65 Cu     6.819904    1.850519   21.834374    ( 0.0000,  0.0000,  0.0000)
  66 Cu     9.436907    1.850519   21.834374    ( 0.0000,  0.0000,  0.0000)
  67 Cu     5.511343    0.015536   20.478713    ( 0.0000,  0.0000,  0.0000)
  68 Cu     5.511444    0.035790   23.100710    ( 0.0000,  0.0000,  0.0000)
  69 Cu     9.380853    1.846375    8.810274    ( 0.0000,  0.0000,  0.0000)
  70 Cu     6.763850    1.846375    8.810274    ( 0.0000,  0.0000,  0.0000)
  71 Cu     8.128447    0.035790   23.100710    ( 0.0000,  0.0000,  0.0000)
  72 Cu     8.072790    3.733871    9.985957    ( 0.0000,  0.0000,  0.0000)
  73 Cu     6.765934    5.548927   11.249917    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.382937    5.548927   11.249917    ( 0.0000,  0.0000,  0.0000)
  75 Cu     5.455788    3.733871    9.985957    ( 0.0000,  0.0000,  0.0000)
  76 Cu     5.491621    3.713264   12.606134    ( 0.0000,  0.0000,  0.0000)
  77 Cu     9.433890    5.549003   13.913413    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.816888    5.549003   13.913413    ( 0.0000,  0.0000,  0.0000)
  79 Cu     8.108623    3.713264   12.606134    ( 0.0000,  0.0000,  0.0000)
  80 Cu     8.129101    3.698341   15.228173    ( 0.0000,  0.0000,  0.0000)
  81 Cu     6.820339    5.551008   16.538748    ( 0.0000,  0.0000,  0.0000)
  82 Cu     9.437341    5.551008   16.538748    ( 0.0000,  0.0000,  0.0000)
  83 Cu     5.512099    3.698342   15.228173    ( 0.0000,  0.0000,  0.0000)
  84 Cu     5.511357    3.702628   17.854015    ( 0.0000,  0.0000,  0.0000)
  85 Cu     9.436758    5.551455   19.172061    ( 0.0000,  0.0000,  0.0000)
  86 Cu     6.819756    5.551455   19.172061    ( 0.0000,  0.0000,  0.0000)
  87 Cu     8.128360    3.702628   17.854015    ( 0.0000,  0.0000,  0.0000)
  88 Cu     8.128345    3.685486   20.478683    ( 0.0000,  0.0000,  0.0000)
  89 Cu     6.819921    5.551517   21.766424    ( 0.0000,  0.0000,  0.0000)
  90 Cu     9.436923    5.551517   21.766424    ( 0.0000,  0.0000,  0.0000)
  91 Cu     5.511343    3.685486   20.478683    ( 0.0000,  0.0000,  0.0000)
  92 Cu     5.511444    3.665231   23.100724    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.436998    5.551502   24.276792    ( 0.0000,  0.0000,  0.0000)
  94 Cu     6.819996    5.551502   24.276792    ( 0.0000,  0.0000,  0.0000)
  95 Cu     8.128446    3.665231   23.100724    ( 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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:47:47 -7268.256642  -3.22
iter:   2 03:50:11 -7268.073611  -3.26  -2.62
iter:   3 03:52:42 -7267.984722c -4.23  -2.87
iter:   4 03:55:09 -7267.967334c -4.95  -3.15
iter:   5 03:57:26 -7267.963000c -5.59  -3.49
iter:   6 03:59:55 -7267.962258c -5.42  -3.71
iter:   7 04:02:55 -7267.962192c -6.51  -4.02c
iter:   8 04:05:54 -7267.962087c -6.25  -4.08c
iter:   9 04:08:53 -7267.962185c -6.27  -4.14c
iter:  10 04:11:56 -7267.962133c -6.85  -4.43c
iter:  11 04:15:07 -7267.962173c -6.62  -4.33c
iter:  12 04:18:23 -7267.962077c -7.15  -4.36c
iter:  13 04:21:29 -7267.962074c -7.61c -4.80c

Converged after 13 iterations.

Dipole moment: (-92.635186, 1.206089, -0.002316) |e|*Ang

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

Kinetic:       +647.964912
Potential:     -732.928760
External:        +0.000000
XC:            -7181.194447
Entropy (-ST):   -1.019467
Local:           -1.294046
--------------------------
Free energy:   -7268.471808
Extrapolated:  -7267.962074

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   526      0.79786    0.56499
  0   527      0.90506    0.23754
  0   528      0.91808    0.21162
  0   529      0.98815    0.11092

  1   526      0.46871    1.82736
  1   527      0.59106    1.51385
  1   528      0.61093    1.43707
  1   529      0.75503    0.75330


Fermi level: 0.70465

No gap

Forces in eV/Ang:
  0 Cu    0.00251   -0.00048    0.00208
  1 Cu    0.00426   -0.00067    0.00425
  2 Cu    0.00426   -0.00067    0.00425
  3 Cu    0.00251   -0.00049    0.00208
  4 Cu   -0.01105    0.00021   -0.00023
  5 Cu   -0.01449    0.00258    0.01354
  6 Cu   -0.01449    0.00258    0.01354
  7 Cu   -0.01105    0.00021   -0.00023
  8 Cu   -0.00340    0.00369    0.00062
  9 Cu    0.00081   -0.00126    0.00203
 10 Cu    0.00081   -0.00126    0.00203
 11 Cu   -0.00340    0.00369    0.00062
 12 Cu    0.00068   -0.00035   -0.00284
 13 Cu    0.00026   -0.00050    0.00797
 14 Cu    0.00026   -0.00050    0.00797
 15 Cu    0.00068   -0.00035   -0.00284
 16 Cu    0.00015    0.00005   -0.00606
 17 Cu    0.00017    0.00006   -0.00496
 18 Cu    0.00017    0.00006   -0.00496
 19 Cu    0.00015    0.00005   -0.00606
 20 Cu    0.00025   -0.00050   -0.00724
 21 Cu    0.00055    0.00295    0.00189
 22 Cu    0.00055    0.00295    0.00189
 23 Cu    0.00025   -0.00050   -0.00724
 24 Cu    0.00813    0.00065   -0.00018
 25 Cu    0.04204   -0.00268    0.00361
 26 Cu    0.04204   -0.00268    0.00360
 27 Cu    0.00813    0.00065   -0.00018
 28 Cu   -0.01024    0.00245   -0.00211
 29 Cu   -0.01684    0.00200    0.00428
 30 Cu   -0.01684    0.00200    0.00428
 31 Cu   -0.01024    0.00245   -0.00211
 32 Cu   -0.00338   -0.00482    0.00018
 33 Cu    0.00047   -0.00182    0.00629
 34 Cu    0.00047   -0.00182    0.00629
 35 Cu   -0.00338   -0.00482    0.00018
 36 Cu    0.00067   -0.00123   -0.00336
 37 Cu    0.00026   -0.00012    0.00685
 38 Cu    0.00026   -0.00012    0.00685
 39 Cu    0.00067   -0.00123   -0.00336
 40 Cu    0.00015   -0.00028   -0.00561
 41 Cu    0.00016   -0.00011    0.00272
 42 Cu    0.00016   -0.00011    0.00271
 43 Cu    0.00015   -0.00028   -0.00561
 44 Cu    0.00025    0.00050   -0.00738
 45 Cu    0.00014    0.00005   -0.00766
 46 Cu    0.00014    0.00005   -0.00766
 47 Cu    0.00025    0.00050   -0.00738
 48 Cu    0.00251   -0.00048    0.00208
 49 Cu    0.00426   -0.00067    0.00425
 50 Cu    0.00426   -0.00067    0.00425
 51 Cu    0.00251   -0.00049    0.00208
 52 Cu   -0.01105    0.00021   -0.00023
 53 Cu   -0.01449    0.00258    0.01354
 54 Cu   -0.01449    0.00258    0.01354
 55 Cu   -0.01105    0.00021   -0.00023
 56 Cu   -0.00340    0.00369    0.00062
 57 Cu    0.00081   -0.00126    0.00203
 58 Cu    0.00081   -0.00126    0.00203
 59 Cu   -0.00340    0.00369    0.00062
 60 Cu    0.00068   -0.00035   -0.00284
 61 Cu    0.00026   -0.00050    0.00797
 62 Cu    0.00026   -0.00050    0.00797
 63 Cu    0.00068   -0.00035   -0.00284
 64 Cu    0.00015    0.00005   -0.00606
 65 Cu    0.00017    0.00006   -0.00496
 66 Cu    0.00017    0.00006   -0.00496
 67 Cu    0.00015    0.00005   -0.00606
 68 Cu    0.00025   -0.00050   -0.00724
 69 Cu    0.00055    0.00295    0.00189
 70 Cu    0.00055    0.00295    0.00189
 71 Cu    0.00025   -0.00050   -0.00724
 72 Cu    0.00813    0.00065   -0.00018
 73 Cu    0.04204   -0.00268    0.00361
 74 Cu    0.04204   -0.00268    0.00361
 75 Cu    0.00813    0.00065   -0.00018
 76 Cu   -0.01024    0.00245   -0.00211
 77 Cu   -0.01684    0.00200    0.00428
 78 Cu   -0.01684    0.00200    0.00428
 79 Cu   -0.01024    0.00245   -0.00211
 80 Cu   -0.00338   -0.00482    0.00018
 81 Cu    0.00047   -0.00182    0.00629
 82 Cu    0.00047   -0.00182    0.00629
 83 Cu   -0.00338   -0.00482    0.00018
 84 Cu    0.00067   -0.00123   -0.00336
 85 Cu    0.00026   -0.00012    0.00685
 86 Cu    0.00026   -0.00012    0.00685
 87 Cu    0.00067   -0.00123   -0.00336
 88 Cu    0.00015   -0.00028   -0.00561
 89 Cu    0.00016   -0.00011    0.00272
 90 Cu    0.00016   -0.00011    0.00272
 91 Cu    0.00015   -0.00028   -0.00561
 92 Cu    0.00025    0.00050   -0.00738
 93 Cu    0.00014    0.00005   -0.00766
 94 Cu    0.00014    0.00005   -0.00766
 95 Cu    0.00025    0.00050   -0.00738

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.845168   -0.037727    9.987255    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.545496    1.847235   11.319159    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.162499    1.847235   11.319159    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.228165   -0.037726    9.987255    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.252740   -0.018170   12.607116    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.196939    1.847953   13.910547    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.579936    1.847953   13.910547    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.869742   -0.018170   12.607116    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.894614   -0.000117   15.228205    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.586312    1.849547   16.540848    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.203314    1.849547   16.540848    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277611   -0.000117   15.228205    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277507   -0.002032   17.852267    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202817    1.850398   19.166846    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.585814    1.850398   19.166846    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894509   -0.002032   17.852267    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894393    0.015527   20.476483    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.585954    1.850526   21.833102    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.202956    1.850526   21.833102    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277390    0.015527   20.476483    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.277513    0.035908   23.098340    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.154233    1.847439    8.810400    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.537231    1.847439    8.810400    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.894515    0.035908   23.098340    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.842752    3.732287    9.988757    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.537192    5.548799   11.251233    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.154195    5.548799   11.251233    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.225750    3.732287    9.988757    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.252767    3.713800   12.607378    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.196276    5.549078   13.915120    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.579274    5.549078   13.915120    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.869769    3.713800   12.607378    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.894641    3.697483   15.228317    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.586527    5.550605   16.539029    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203529    5.550605   16.539029    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277639    3.697483   15.228317    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277509    3.702370   17.852253    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.202809    5.551416   19.172124    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585806    5.551416   19.172124    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894511    3.702370   17.852252    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894392    3.685455   20.476504    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.585984    5.551509   21.767371    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.202986    5.551509   21.767371    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.277390    3.685455   20.476504    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.277514    3.665118   23.098338    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.203056    5.551504   24.274918    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.586054    5.551504   24.274918    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.894516    3.665118   23.098338    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.079172   -0.037726    9.987255    ( 0.0000,  0.0000,  0.0000)
  49 Cu     6.779501    1.847235   11.319159    ( 0.0000,  0.0000,  0.0000)
  50 Cu     9.396503    1.847235   11.319159    ( 0.0000,  0.0000,  0.0000)
  51 Cu     5.462170   -0.037726    9.987255    ( 0.0000,  0.0000,  0.0000)
  52 Cu     5.486744   -0.018170   12.607116    ( 0.0000,  0.0000,  0.0000)
  53 Cu     9.430943    1.847953   13.910547    ( 0.0000,  0.0000,  0.0000)
  54 Cu     6.813941    1.847953   13.910547    ( 0.0000,  0.0000,  0.0000)
  55 Cu     8.103747   -0.018170   12.607116    ( 0.0000,  0.0000,  0.0000)
  56 Cu     8.128618   -0.000117   15.228205    ( 0.0000,  0.0000,  0.0000)
  57 Cu     6.820316    1.849547   16.540848    ( 0.0000,  0.0000,  0.0000)
  58 Cu     9.437318    1.849547   16.540848    ( 0.0000,  0.0000,  0.0000)
  59 Cu     5.511616   -0.000117   15.228205    ( 0.0000,  0.0000,  0.0000)
  60 Cu     5.511512   -0.002032   17.852267    ( 0.0000,  0.0000,  0.0000)
  61 Cu     9.436821    1.850398   19.166846    ( 0.0000,  0.0000,  0.0000)
  62 Cu     6.819819    1.850398   19.166846    ( 0.0000,  0.0000,  0.0000)
  63 Cu     8.128514   -0.002032   17.852267    ( 0.0000,  0.0000,  0.0000)
  64 Cu     8.128397    0.015527   20.476483    ( 0.0000,  0.0000,  0.0000)
  65 Cu     6.819959    1.850526   21.833103    ( 0.0000,  0.0000,  0.0000)
  66 Cu     9.436961    1.850526   21.833103    ( 0.0000,  0.0000,  0.0000)
  67 Cu     5.511395    0.015527   20.476483    ( 0.0000,  0.0000,  0.0000)
  68 Cu     5.511518    0.035908   23.098340    ( 0.0000,  0.0000,  0.0000)
  69 Cu     9.388238    1.847439    8.810400    ( 0.0000,  0.0000,  0.0000)
  70 Cu     6.771236    1.847439    8.810401    ( 0.0000,  0.0000,  0.0000)
  71 Cu     8.128520    0.035908   23.098340    ( 0.0000,  0.0000,  0.0000)
  72 Cu     8.076757    3.732287    9.988757    ( 0.0000,  0.0000,  0.0000)
  73 Cu     6.771197    5.548799   11.251233    ( 0.0000,  0.0000,  0.0000)
  74 Cu     9.388199    5.548799   11.251233    ( 0.0000,  0.0000,  0.0000)
  75 Cu     5.459754    3.732287    9.988757    ( 0.0000,  0.0000,  0.0000)
  76 Cu     5.486772    3.713800   12.607378    ( 0.0000,  0.0000,  0.0000)
  77 Cu     9.430281    5.549078   13.915120    ( 0.0000,  0.0000,  0.0000)
  78 Cu     6.813279    5.549078   13.915120    ( 0.0000,  0.0000,  0.0000)
  79 Cu     8.103774    3.713800   12.607378    ( 0.0000,  0.0000,  0.0000)
  80 Cu     8.128646    3.697483   15.228317    ( 0.0000,  0.0000,  0.0000)
  81 Cu     6.820531    5.550605   16.539029    ( 0.0000,  0.0000,  0.0000)
  82 Cu     9.437533    5.550605   16.539029    ( 0.0000,  0.0000,  0.0000)
  83 Cu     5.511644    3.697483   15.228317    ( 0.0000,  0.0000,  0.0000)
  84 Cu     5.511514    3.702370   17.852252    ( 0.0000,  0.0000,  0.0000)
  85 Cu     9.436813    5.551416   19.172124    ( 0.0000,  0.0000,  0.0000)
  86 Cu     6.819811    5.551416   19.172124    ( 0.0000,  0.0000,  0.0000)
  87 Cu     8.128516    3.702370   17.852252    ( 0.0000,  0.0000,  0.0000)
  88 Cu     8.128396    3.685455   20.476504    ( 0.0000,  0.0000,  0.0000)
  89 Cu     6.819988    5.551509   21.767371    ( 0.0000,  0.0000,  0.0000)
  90 Cu     9.436990    5.551509   21.767371    ( 0.0000,  0.0000,  0.0000)
  91 Cu     5.511394    3.685455   20.476504    ( 0.0000,  0.0000,  0.0000)
  92 Cu     5.511518    3.665118   23.098338    ( 0.0000,  0.0000,  0.0000)
  93 Cu     9.437061    5.551503   24.274918    ( 0.0000,  0.0000,  0.0000)
  94 Cu     6.820059    5.551504   24.274918    ( 0.0000,  0.0000,  0.0000)
  95 Cu     8.128520    3.665118   23.098338    ( 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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:26:16 -7268.112559  -3.56
iter:   2 04:29:29 -7268.018753  -3.54  -2.76
iter:   3 04:32:22 -7267.970707c -4.57  -3.01
iter:   4 04:35:04 -7267.965476c -5.50  -3.41
iter:   5 04:37:50 -7267.964023c -5.81  -3.66
iter:   6 04:40:33 -7267.963740c -5.83  -3.93
iter:   7 04:43:14 -7267.963693c -6.80  -4.14c
iter:   8 04:46:02 -7267.963659c -6.39  -4.20c
iter:   9 04:48:56 -7267.963714c -6.90  -4.37c
iter:  10 04:51:38 -7267.963678c -6.71  -4.59c
iter:  11 04:54:21 -7267.963712c -7.19  -4.58c
iter:  12 04:56:57 -7267.963674c -7.71c -4.56c

Converged after 12 iterations.

Dipole moment: (-92.615232, 0.895007, -0.000949) |e|*Ang

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

Kinetic:       +648.427030
Potential:     -733.283062
External:        +0.000000
XC:            -7181.307677
Entropy (-ST):   -1.019779
Local:           -1.290075
--------------------------
Free energy:   -7268.473563
Extrapolated:  -7267.963674

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   526      0.79736    0.56911
  0   527      0.90436    0.24009
  0   528      0.91757    0.21355
  0   529      0.98781    0.11182

  1   526      0.46979    1.82645
  1   527      0.59024    1.51873
  1   528      0.61151    1.43677
  1   529      0.75505    0.75557


Fermi level: 0.70516

No gap

Forces in eV/Ang:
  0 Cu    0.00248   -0.00258    0.00141
  1 Cu    0.00836    0.00035    0.00098
  2 Cu    0.00836    0.00035    0.00098
  3 Cu    0.00248   -0.00258    0.00141
  4 Cu   -0.00115    0.00005   -0.00129
  5 Cu   -0.01304    0.00175   -0.00158
  6 Cu   -0.01304    0.00175   -0.00158
  7 Cu   -0.00115    0.00005   -0.00129
  8 Cu   -0.00605   -0.00301    0.00304
  9 Cu    0.00002   -0.00092    0.01087
 10 Cu    0.00002   -0.00092    0.01087
 11 Cu   -0.00605   -0.00300    0.00304
 12 Cu    0.00071    0.00017    0.00408
 13 Cu    0.00036   -0.00028   -0.00407
 14 Cu    0.00036   -0.00028   -0.00407
 15 Cu    0.00071    0.00017    0.00408
 16 Cu    0.00016   -0.00400    0.00059
 17 Cu    0.00017   -0.00019   -0.00591
 18 Cu    0.00017   -0.00019   -0.00591
 19 Cu    0.00016   -0.00400    0.00059
 20 Cu    0.00022   -0.00077   -0.00369
 21 Cu   -0.00509    0.00009    0.00753
 22 Cu   -0.00509    0.00009    0.00753
 23 Cu    0.00022   -0.00077   -0.00369
 24 Cu    0.00801    0.00245   -0.00151
 25 Cu    0.02717    0.00066    0.00249
 26 Cu    0.02717    0.00066    0.00249
 27 Cu    0.00801    0.00245   -0.00151
 28 Cu   -0.00090   -0.00033   -0.00124
 29 Cu   -0.01497    0.00132    0.00361
 30 Cu   -0.01497    0.00132    0.00361
 31 Cu   -0.00090   -0.00033   -0.00124
 32 Cu   -0.00608    0.00449    0.00242
 33 Cu   -0.00029   -0.00080    0.00341
 34 Cu   -0.00029   -0.00080    0.00341
 35 Cu   -0.00608    0.00449    0.00242
 36 Cu    0.00070   -0.00221    0.00445
 37 Cu    0.00042   -0.00063    0.00279
 38 Cu    0.00042   -0.00063    0.00279
 39 Cu    0.00070   -0.00221    0.00445
 40 Cu    0.00016    0.00359    0.00025
 41 Cu    0.00012   -0.00000   -0.01216
 42 Cu    0.00012   -0.00000   -0.01216
 43 Cu    0.00016    0.00359    0.00025
 44 Cu    0.00023    0.00080   -0.00356
 45 Cu    0.00013    0.00001   -0.00287
 46 Cu    0.00013    0.00001   -0.00287
 47 Cu    0.00023    0.00080   -0.00356
 48 Cu    0.00248   -0.00258    0.00141
 49 Cu    0.00836    0.00035    0.00098
 50 Cu    0.00836    0.00035    0.00098
 51 Cu    0.00248   -0.00258    0.00141
 52 Cu   -0.00115    0.00005   -0.00129
 53 Cu   -0.01304    0.00175   -0.00158
 54 Cu   -0.01304    0.00175   -0.00158
 55 Cu   -0.00115    0.00005   -0.00129
 56 Cu   -0.00605   -0.00300    0.00304
 57 Cu    0.00002   -0.00092    0.01087
 58 Cu    0.00002   -0.00092    0.01087
 59 Cu   -0.00605   -0.00300    0.00304
 60 Cu    0.00071    0.00017    0.00408
 61 Cu    0.00036   -0.00028   -0.00407
 62 Cu    0.00036   -0.00027   -0.00407
 63 Cu    0.00071    0.00017    0.00408
 64 Cu    0.00016   -0.00400    0.00059
 65 Cu    0.00017   -0.00019   -0.00591
 66 Cu    0.00017   -0.00019   -0.00591
 67 Cu    0.00016   -0.00400    0.00059
 68 Cu    0.00022   -0.00077   -0.00369
 69 Cu   -0.00509    0.00009    0.00753
 70 Cu   -0.00509    0.00009    0.00753
 71 Cu    0.00022   -0.00077   -0.00369
 72 Cu    0.00801    0.00245   -0.00151
 73 Cu    0.02717    0.00066    0.00249
 74 Cu    0.02717    0.00066    0.00249
 75 Cu    0.00801    0.00245   -0.00151
 76 Cu   -0.00090   -0.00033   -0.00124
 77 Cu   -0.01497    0.00132    0.00362
 78 Cu   -0.01497    0.00132    0.00361
 79 Cu   -0.00090   -0.00033   -0.00124
 80 Cu   -0.00608    0.00449    0.00242
 81 Cu   -0.00029   -0.00080    0.00341
 82 Cu   -0.00029   -0.00080    0.00341
 83 Cu   -0.00608    0.00449    0.00242
 84 Cu    0.00070   -0.00221    0.00445
 85 Cu    0.00042   -0.00063    0.00279
 86 Cu    0.00042   -0.00063    0.00279
 87 Cu    0.00070   -0.00221    0.00445
 88 Cu    0.00016    0.00359    0.00025
 89 Cu    0.00012   -0.00000   -0.01216
 90 Cu    0.00012   -0.00000   -0.01216
 91 Cu    0.00016    0.00359    0.00025
 92 Cu    0.00023    0.00080   -0.00356
 93 Cu    0.00013    0.00001   -0.00287
 94 Cu    0.00013    0.00001   -0.00287
 95 Cu    0.00023    0.00080   -0.00356

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:   103.950   103.949   0.3% |
 Symmetrize density:                         0.001     0.001   0.0% |
Forces:                                    660.240   660.240   2.1% ||
Hamiltonian:                               152.713     0.271   0.0% |
 Atomic:                                     7.189     1.277   0.0% |
  XC Correction:                             5.912     5.912   0.0% |
 Calculate atomic Hamiltonians:             50.219    50.219   0.2% |
 Communicate:                                1.132     1.132   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.087     0.087   0.0% |
 XC 3D grid:                                93.814    12.414   0.0% |
  VdW-DF integral:                          81.400     2.383   0.0% |
   Convolution:                              4.802     4.802   0.0% |
   FFT:                                      2.755     2.755   0.0% |
   gather:                                  25.545    25.545   0.1% |
   hmm1:                                     1.446     1.446   0.0% |
   hmm2:                                     3.685     3.685   0.0% |
   iFFT:                                     2.808     2.808   0.0% |
   potential:                               30.764     0.277   0.0% |
    collect:                                 4.355     4.355   0.0% |
    p1:                                     15.371    15.371   0.0% |
    p2:                                      5.402     5.402   0.0% |
    sum:                                     5.359     5.359   0.0% |
   splines:                                  7.211     7.211   0.0% |
LCAO initialization:                       818.141     0.235   0.0% |
 LCAO eigensolver:                          24.500     0.002   0.0% |
  Blacs Orbital Layouts:                     2.464     0.001   0.0% |
   General diagonalize:                      2.425     2.425   0.0% |
   Redistribute coefs:                       0.022     0.022   0.0% |
   Send coefs to domains:                    0.016     0.016   0.0% |
  Calculate projections:                     0.019     0.019   0.0% |
  Distribute overlap matrix:                21.216     0.001   0.0% |
   Scalapack redistribute:                   0.024     0.024   0.0% |
   blocked summation:                       21.190    21.190   0.1% |
  Potential matrix:                          0.515     0.515   0.0% |
  SparseAtomicCorrection:                    0.031     0.031   0.0% |
  Sum over cells:                            0.253     0.253   0.0% |
 LCAO to grid:                             787.478   787.478   2.5% ||
 Set positions (LCAO WFS):                   5.928     0.020   0.0% |
  Basic WFS set positions:                   0.007     0.007   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     0.001     0.001   0.0% |
  ST tci:                                    0.984     0.984   0.0% |
  Scalapack redistribute:                    0.080     0.080   0.0% |
  blocked summation:                         4.514     4.514   0.0% |
  mktci:                                     0.322     0.322   0.0% |
PWDescriptor:                                1.339     1.339   0.0% |
Redistribute:                                0.012     0.012   0.0% |
SCF-cycle:                               29557.717   754.098   2.4% ||
 Davidson:                               24392.706  7461.186  23.7% |--------|
  Apply H:                                1641.728  1610.351   5.1% |-|
   HMM T:                                   31.377    31.377   0.1% |
  Subspace diag:                          3767.719     0.278   0.0% |
   calc_h_matrix:                         2417.000   803.785   2.5% ||
    Apply H:                              1613.215  1579.148   5.0% |-|
     HMM T:                                 34.067    34.067   0.1% |
   diagonalize:                            114.064   114.064   0.4% |
   rotate_psi:                            1236.377  1236.377   3.9% |-|
  calc. matrices:                         8357.953  5175.157  16.4% |------|
   Apply H:                               3182.796  3119.350   9.9% |---|
    HMM T:                                  63.446    63.446   0.2% |
  diagonalize:                             826.095   826.095   2.6% ||
  rotate_psi:                             2338.025  2338.025   7.4% |--|
 Density:                                 1801.090     0.012   0.0% |
  Atomic density matrices:                   9.434     9.434   0.0% |
  Mix:                                     905.900   905.900   2.9% ||
  Multipole moments:                         0.406     0.406   0.0% |
  Pseudo density:                          885.338   885.328   2.8% ||
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                             2434.346     3.930   0.0% |
  Atomic:                                  103.970    12.641   0.0% |
   XC Correction:                           91.328    91.328   0.3% |
  Calculate atomic Hamiltonians:           806.376   806.376   2.6% ||
  Communicate:                              60.704    60.704   0.2% |
  Poisson:                                   1.330     1.330   0.0% |
  XC 3D grid:                             1458.037   226.933   0.7% |
   VdW-DF integral:                       1231.103    38.257   0.1% |
    Convolution:                            77.823    77.823   0.2% |
    FFT:                                    43.097    43.097   0.1% |
    gather:                                463.096   463.096   1.5% ||
    hmm1:                                   24.021    24.021   0.1% |
    hmm2:                                   59.465    59.465   0.2% |
    iFFT:                                   45.265    45.265   0.1% |
    potential:                             480.077     4.243   0.0% |
     collect:                               69.442    69.442   0.2% |
     p1:                                   237.127   237.127   0.8% |
     p2:                                    83.430    83.430   0.3% |
     sum:                                   85.834    85.834   0.3% |
    splines:                                 0.002     0.002   0.0% |
 Orthonormalize:                           175.477     0.005   0.0% |
  calc_s_matrix:                            23.475    23.475   0.1% |
  inverse-cholesky:                          4.327     4.327   0.0% |
  projections:                             109.698   109.698   0.3% |
  rotate_psi_s:                             37.972    37.972   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     251.284   251.284   0.8% |
-------------------------------------------------------------------
Total:                                             31545.398 100.0%

Memory usage: 2.25 GiB
Date: Thu Jul 21 04:57:45 2022
