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

User:   thorkong@node051.cluster
Date:   Wed Oct 12 19:28:58 2022
Arch:   x86_64
Pid:    14736
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

Cl-setup:
  name: Chlorine
  id: 726897f06f34e53cf8e33b5885a02604
  Z: 17.0
  valence: 7
  core: 10
  charge: 0.0
  file: /groups/kemi/thorkong/miniconda3/envs/gpaw22/share/gpaw/Cl.PBE.gz
  compensation charges: gauss, rc=0.25, lmax=2
  cutoffs: 1.40(filt), 1.49(core),
  valence states:
                energy  radius
    3s(2.00)   -20.689   0.794
    3p(5.00)    -8.594   0.794
    *s           6.523   0.794
    *p          18.617   0.794
    *d           0.000   0.794

  LCAO basis set for Cl:
    Name: dzp
    File: /groups/kemi/thorkong/miniconda3/envs/gpaw22/share/gpaw/Cl.dzp.basis.gz
    Number of radial functions: 5
    Number of spherical harmonics: 13
      l=0, rc=5.1719 Bohr: 3s-sz confined orbital
      l=1, rc=6.2656 Bohr: 3p-sz confined orbital
      l=0, rc=2.8281 Bohr: 3s-dz split-valence wave
      l=1, rc=3.5156 Bohr: 3p-dz split-valence wave
      l=2, rc=6.2656 Bohr: d-type Gaussian polarization

Reference energy: -3266654.431352

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): 66642, 66743
  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: 45*42*196 grid
  Fine grid: 90*84*392 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 90*84*392 grid
  Using the BEEF-vdW Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: BEEF-vdW with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 249.52 MiB
  Calculator: 1115.12 MiB
    Density: 47.57 MiB
      Arrays: 18.37 MiB
      Localized functions: 22.13 MiB
      Mixer: 7.07 MiB
    Hamiltonian: 12.55 MiB
      Arrays: 12.01 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.54 MiB
    Wavefunctions: 1055.00 MiB
      Arrays psit_nG: 496.99 MiB
      Eigensolver: 538.43 MiB
      Projections: 2.46 MiB
      Projectors: 2.55 MiB
      PW-descriptor: 14.58 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: 74
Number of atomic orbitals: 1106
Number of bands in calculation: 488
Number of valence electrons: 806
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |  Cu    Cu        |  
 |    |  Cl          Cu  |  
 |    |                  |  
 |  CuCu   CCu   CuCu    |  
 |    |  Cu  CuCu    Cu  |  
 |    |                  |  
 |CuCuCuCu CCuCu CuCu    |  
 |    |  Cu    Cu    Cu  |  
 |    |                  |  
 |Cu  Cu    CuCu   Cu    |  
 |  Cu|  CuCu  CuCu  Cu  |  
 |    |                  |  
 |Cu  | Cu    Cu         |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |                  |  
 |Cu  | Cu    Cu         |  
 |  CuCu CCuCu CuCuCuCu  |  
 |    |Cu    Cu    Cu    |  
 |    |                  |  
 |CuCuCuCuCuCuCu CuCu    |  
 |    |                  |  
 |    |       Cl         |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.881307   -0.033051   10.012274    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.615014    1.849371   11.210930    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.202165    1.849367   11.210270    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.277313   -0.008781   10.065299    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.277151    0.030302   12.608007    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.202831    1.850049   13.905377    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.586793    1.850012   13.906871    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.892956    0.015833   12.593976    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.892560    0.002648   15.223860    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.586045    1.851568   16.539788    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.201930    1.851551   16.542306    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277659    0.001974   15.225285    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277837    0.000208   17.852273    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.204040    1.852536   19.170830    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.585562    1.852767   19.166905    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.895223    0.001462   17.855499    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894457   -0.000421   20.462639    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.584881    1.865812   21.796081    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.204633    1.866726   21.801811    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.272395    0.000413   20.477134    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.261313    0.000192   23.092869    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.215798    1.820280   24.382235    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.573771    1.817734   24.374793    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.895776    0.000576   23.013343    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.881501    3.731487   10.010325    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.570867    5.551363   11.296211    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.201563    5.550913   11.379154    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.277287    3.709210   10.067168    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.277666    3.670873   12.611596    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202774    5.551957   13.930054    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.581068    5.551422   13.914278    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892683    3.684822   12.590513    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.893149    3.698875   15.221777    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.587109    5.549959   16.540304    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202104    5.549977   16.537589    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.278273    3.699230   15.231830    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.276461    3.700926   17.852758    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.204602    5.548922   19.168611    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.584466    5.548778   19.172913    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895393    3.700010   17.850531    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894344    3.701412   20.487387    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.583925    5.535438   21.801505    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.204360    5.535603   21.798410    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.278379    3.700995   20.484548    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.305798    3.702184   23.178302    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.215997    5.584261   24.380253    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.573165    5.585656   24.380679    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.895132    3.702134   23.181769    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.791388    1.849319   11.213938    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.524238   -0.034309   10.011911    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.513327    0.015988   12.590807    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.818876    1.850480   13.908472    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820626    1.850654   16.540160    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.512811    0.002794   15.219715    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.510013    0.001471   17.852607    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.818961    1.852303   19.161178    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.819662    1.880776   21.780926    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.516306    0.000118   20.478704    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.526676    0.000128   23.096436    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.820083    1.842411   24.325580    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.835779    5.551283   11.299810    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.523650    3.733878   10.017786    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.512379    3.685750   12.596170    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.824875    5.551107   13.915818    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.819323    5.551216   16.540751    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.511750    3.698675   15.225890    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.511150    3.700003   17.853038    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.819594    5.549493   19.167560    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.820161    5.521058   21.784567    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.510595    3.701447   20.486117    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.482397    3.702113   23.181291    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.820061    5.560150   24.327437    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.889217    1.785420   25.880412    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.202172    3.655755    8.487188    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:36:10 -5594.768432
iter:   2 19:37:54 -5654.343035  -0.24  -1.13
iter:   3 19:38:59 -5564.311194  -0.54  -1.06
iter:   4 19:40:05 -5549.289918  -1.27  -1.27
iter:   5 19:41:11 -5761.069525  -0.61  -1.38
iter:   6 19:42:17 -5537.995975  -1.10  -1.02
iter:   7 19:43:23 -5530.635297  -2.12  -1.65
iter:   8 19:44:28 -5533.618950  -1.91  -1.67
iter:   9 19:45:34 -5542.645872  -2.13  -1.68
iter:  10 19:46:40 -5533.044085  -1.85  -1.63
iter:  11 19:47:45 -5546.765546  -1.52  -1.77
iter:  12 19:48:51 -5532.885061  -2.02  -1.63
iter:  13 19:49:57 -5531.354884  -2.38  -1.79
iter:  14 19:51:02 -5527.410369  -2.33  -1.85
iter:  15 19:52:18 -5524.924532  -2.18  -2.02
iter:  16 19:53:30 -5524.757155  -3.45  -2.31
iter:  17 19:54:40 -5524.677379c -2.39  -2.37
iter:  18 19:55:59 -5524.667810c -3.47  -2.68
iter:  19 19:57:04 -5524.515121c -3.55  -2.67
iter:  20 19:58:09 -5524.489222c -4.38  -2.93
iter:  21 19:59:14 -5524.470619c -3.99  -2.96
iter:  22 20:00:18 -5524.502850c -4.15  -3.08
iter:  23 20:01:23 -5524.471131c -4.57  -2.95
iter:  24 20:02:28 -5524.468376c -5.03  -3.28
iter:  25 20:03:34 -5524.467260c -5.25  -3.37
iter:  26 20:04:44 -5524.467715c -5.13  -3.53
iter:  27 20:06:01 -5524.466807c -5.38  -3.60
iter:  28 20:07:05 -5524.466443c -6.43  -3.79
iter:  29 20:08:08 -5524.466350c -6.17  -3.89
iter:  30 20:09:11 -5524.466226c -6.32  -3.94
iter:  31 20:10:15 -5524.466188c -6.22  -4.00
iter:  32 20:11:18 -5524.466282c -6.58  -4.10c
iter:  33 20:12:21 -5524.466227c -7.23  -4.22c
iter:  34 20:13:27 -5524.466192c -6.31  -4.37c
iter:  35 20:14:31 -5524.466143c -7.80c -4.38c

Converged after 35 iterations.

Dipole moment: (-70.450426, 0.162803, 0.015666) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3266654.431352)

Kinetic:       +540.048155
Potential:     -595.322821
External:        +0.000000
XC:            -5467.890870
Entropy (-ST):   -0.734011
Local:           -0.933601
--------------------------
Free energy:   -5524.833149
Extrapolated:  -5524.466143

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   401      0.69491    1.48233
  0   402      0.76014    1.19720
  0   403      0.90158    0.53212
  0   404      0.92805    0.43529

  1   401      0.44312    1.94522
  1   402      0.47412    1.92605
  1   403      0.61792    1.72159
  1   404      0.67882    1.54163


Fermi level: 0.80011

No gap

Forces in eV/Ang:
  0 Cu    0.07879   -0.06042    0.17434
  1 Cu   -0.15839    0.00181    0.12719
  2 Cu    0.00387   -0.26778    0.32882
  3 Cu   -0.00043   -0.01525   -0.02742
  4 Cu    0.00394   -0.04375    0.04876
  5 Cu    0.00315    0.01920   -0.01382
  6 Cu   -0.00110   -0.00214    0.02408
  7 Cu   -0.02909    0.01410    0.02399
  8 Cu    0.00306   -0.00164   -0.01262
  9 Cu    0.01029   -0.00760    0.00669
 10 Cu   -0.00217   -0.00892   -0.01652
 11 Cu   -0.00114    0.00107    0.03047
 12 Cu    0.00378   -0.01068   -0.00040
 13 Cu   -0.00669    0.00818   -0.01520
 14 Cu   -0.00112    0.00780   -0.00194
 15 Cu   -0.00543   -0.01241   -0.03134
 16 Cu    0.00046    0.01324   -0.02085
 17 Cu   -0.04756    0.01696   -0.00290
 18 Cu    0.04936    0.01793   -0.02326
 19 Cu    0.01493   -0.00604   -0.00084
 20 Cu    0.07812    0.01526    0.03742
 21 Cu    2.29746   -0.01210   -2.24566
 22 Cu   -2.30276   -0.00956   -2.28204
 23 Cu    0.00122   -0.22576    0.15138
 24 Cu   -2.06753    0.19664    2.03859
 25 Cu    0.08921   -0.02383   -0.03941
 26 Cu   -0.00082    0.20909   -0.18196
 27 Cu   -0.00132    0.01598    0.09568
 28 Cu    0.00125    0.03150   -0.02440
 29 Cu    0.00015   -0.01067    0.02344
 30 Cu    0.01402    0.01035   -0.01325
 31 Cu   -0.04706   -0.01275    0.01887
 32 Cu    0.00758   -0.00699    0.01394
 33 Cu   -0.00075    0.01598    0.01167
 34 Cu    0.00446    0.01179    0.03029
 35 Cu   -0.00723   -0.00150   -0.07736
 36 Cu    0.00952    0.00798   -0.01478
 37 Cu   -0.00217    0.00082    0.01481
 38 Cu    0.00204   -0.00315    0.00238
 39 Cu    0.00166    0.00715    0.01495
 40 Cu   -0.00179   -0.01736    0.00914
 41 Cu   -0.02490   -0.00654   -0.03396
 42 Cu    0.02954   -0.00793   -0.02452
 43 Cu    0.00130    0.00429   -0.03372
 44 Cu   -0.14303   -0.01519   -0.11848
 45 Cu   -0.07808    0.04201   -0.17434
 46 Cu    0.07761    0.03555   -0.18599
 47 Cu   -0.00301    0.26583   -0.31385
 48 Cu    0.15289    0.00607    0.12464
 49 Cu   -0.07720   -0.05384    0.18526
 50 Cu    0.02537    0.01271    0.03363
 51 Cu   -0.00082   -0.00253    0.03063
 52 Cu   -0.00887   -0.00873    0.01583
 53 Cu   -0.00169    0.00126   -0.00225
 54 Cu    0.00156   -0.01524   -0.01231
 55 Cu    0.00776    0.00247    0.07668
 56 Cu   -0.00064   -0.03314    0.02547
 57 Cu   -0.01433   -0.00905    0.01134
 58 Cu   -0.07983    0.01501    0.03284
 59 Cu   -0.00084   -0.01220   -0.09993
 60 Cu   -0.08706   -0.02360   -0.04555
 61 Cu    1.99268    0.18847    1.96018
 62 Cu    0.04512   -0.01257    0.00009
 63 Cu   -0.01441    0.00709   -0.00038
 64 Cu   -0.00265    0.01185   -0.00060
 65 Cu    0.00053   -0.00783   -0.00068
 66 Cu   -0.00952    0.00686   -0.00589
 67 Cu    0.00080    0.00161   -0.03084
 68 Cu   -0.00415    0.04033   -0.05098
 69 Cu   -0.00003    0.00397   -0.02709
 70 Cu    0.14845   -0.01174   -0.11879
 71 Cu    0.00034    0.01729    0.02805
 72 Cl    0.00459   -0.12614    5.36690
 73 Cl    0.07864   -0.17893   -4.80484

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |  Cu    Cu        |  
 |    |  Cl  Cu      Cu  |  
 |    |                  |  
 |  CuCu   CuCu  CuCu    |  
 |    |  Cu    Cu  CuCu  |  
 |    |                  |  
 |CuCuCu   CCuCu CuCu    |  
 |    |CuCu    Cu    Cu  |  
 |    |                  |  
 |Cu  CuCu  Cu     Cu    |  
 |  Cu|  CuCu  CuCu  Cu  |  
 |    |                  |  
 |    | Cu    Cu         |  
 |  CuCu CuCCu CuCuCuCu  |  
 |    |                  |  
 |Cu  | Cu    Cu         |  
 |  CuCu CCuCu CuCuCuCu  |  
 |    |Cu    Cu    Cu    |  
 |    |                  |  
 |CuCuCuCuCuCuCu CuCu    |  
 |    |                  |  
 |    |       Cl         |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     2.884242   -0.035302   10.018769    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.609113    1.849438   11.215668    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.202309    1.839391   11.222520    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.277297   -0.009349   10.064277    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.277298    0.028672   12.609824    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.202948    1.850764   13.904862    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.586752    1.849932   13.907768    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.891872    0.016358   12.594870    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.892674    0.002587   15.223390    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.586428    1.851285   16.540037    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.201849    1.851219   16.541690    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277617    0.002014   15.226420    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277978   -0.000190   17.852258    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203791    1.852841   19.170264    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.585520    1.853058   19.166833    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.895021    0.001000   17.854331    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894474    0.000072   20.461862    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.583109    1.866444   21.795973    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.206472    1.867394   21.800944    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.272951    0.000188   20.477103    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.264224    0.000761   23.094263    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.301390    1.819829   24.298573    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.487981    1.817378   24.289775    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.895822   -0.007835   23.018983    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.804475    3.738813   10.086273    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.574191    5.550475   11.294743    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.201532    5.558703   11.372375    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.277238    3.709805   10.070733    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.277713    3.672047   12.610687    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202780    5.551559   13.930927    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.581590    5.551808   13.913784    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.890930    3.684347   12.591216    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.893431    3.698615   15.222296    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.587081    5.550554   16.540739    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202270    5.550416   16.538717    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.278004    3.699174   15.228948    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.276816    3.701223   17.852207    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.204521    5.548953   19.169163    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.584542    5.548661   19.173002    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895455    3.700277   17.851088    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894277    3.700765   20.487728    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.582997    5.535194   21.800240    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.205461    5.535308   21.797497    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.278428    3.701155   20.483292    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.300469    3.701618   23.173888    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.213088    5.585826   24.373758    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.576056    5.586981   24.373750    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.895020    3.712038   23.170076    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.797084    1.849545   11.218582    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.521362   -0.036315   10.018813    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.514272    0.016462   12.592060    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.818845    1.850386   13.909613    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.820295    1.850329   16.540750    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.512748    0.002841   15.219631    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.510071    0.000903   17.852148    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.819250    1.852395   19.164035    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.819638    1.879541   21.781875    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.515772   -0.000219   20.479127    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.523702    0.000687   23.097659    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.820052    1.841956   24.321857    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.832535    5.550404   11.298113    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.597888    3.740899   10.090813    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.514060    3.685282   12.596174    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.824338    5.551371   13.915804    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.819224    5.551658   16.540729    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.511770    3.698383   15.225865    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.510795    3.700258   17.852818    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.819624    5.549553   19.166411    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.820007    5.522560   21.782668    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.510594    3.701595   20.485108    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.487928    3.701676   23.176865    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.820073    5.560794   24.328482    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.889388    1.780721   26.080357    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.205102    3.649089    8.308183    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:16:33 -5536.690758  -1.14
iter:   2 20:17:41 -5530.777589  -1.68  -1.81
iter:   3 20:18:49 -5528.279170  -2.42  -1.97
iter:   4 20:19:59 -5535.214684  -2.13  -2.22
iter:   5 20:21:14 -5526.675359  -2.18  -1.80
iter:   6 20:22:18 -5526.054873  -2.98  -2.40
iter:   7 20:23:23 -5526.003272  -3.14  -2.64
iter:   8 20:24:27 -5525.941687c -3.63  -2.73
iter:   9 20:25:32 -5525.921275c -4.44  -3.04
iter:  10 20:26:36 -5525.916347c -3.90  -3.13
iter:  11 20:27:40 -5525.916248c -4.73  -3.19
iter:  12 20:28:45 -5525.899769c -4.46  -3.12
iter:  13 20:29:50 -5525.898172c -4.50  -3.42
iter:  14 20:31:04 -5525.893729c -4.56  -3.56
iter:  15 20:32:10 -5525.893821c -5.02  -3.63
iter:  16 20:33:14 -5525.892717c -5.34  -3.83
iter:  17 20:34:20 -5525.892420c -5.80  -3.90
iter:  18 20:35:24 -5525.892203c -5.65  -3.98
iter:  19 20:36:34 -5525.892107c -6.88  -4.10c
iter:  20 20:37:38 -5525.892109c -6.81  -4.21c
iter:  21 20:38:42 -5525.892310c -5.93  -4.35c
iter:  22 20:39:50 -5525.892228c -7.50c -4.27c

Converged after 22 iterations.

Dipole moment: (-70.495048, 0.832726, -0.009395) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3266654.431352)

Kinetic:       +519.573596
Potential:     -579.009858
External:        +0.000000
XC:            -5465.177062
Entropy (-ST):   -0.736794
Local:           -0.910507
--------------------------
Free energy:   -5526.260625
Extrapolated:  -5525.892228

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   401      0.51537    1.50295
  0   402      0.59067    1.17491
  0   403      0.72435    0.54444
  0   404      0.75119    0.44480

  1   401      0.28531    1.93585
  1   402      0.30707    1.92087
  1   403      0.44377    1.72173
  1   404      0.49959    1.55953


Fermi level: 0.62602

No gap

Forces in eV/Ang:
  0 Cu    0.05817   -0.04319    0.13902
  1 Cu   -0.17318   -0.11510    0.16006
  2 Cu    0.00175   -0.11540    0.19352
  3 Cu    0.00019   -0.02057   -0.01514
  4 Cu    0.00272   -0.05057    0.03574
  5 Cu    0.00148    0.01367    0.01253
  6 Cu   -0.00520   -0.00237    0.02956
  7 Cu   -0.03703    0.00188    0.04089
  8 Cu    0.00454   -0.00179   -0.01596
  9 Cu    0.00763   -0.00399    0.01558
 10 Cu   -0.00176   -0.00741   -0.00235
 11 Cu    0.00017    0.00003    0.02312
 12 Cu    0.00269   -0.00489    0.00017
 13 Cu   -0.00630    0.00363    0.00160
 14 Cu    0.00091    0.00484    0.01261
 15 Cu   -0.00272   -0.00853   -0.03314
 16 Cu   -0.00003    0.01044   -0.01691
 17 Cu    0.00372    0.00603   -0.13942
 18 Cu   -0.00280    0.00608   -0.14811
 19 Cu    0.00943   -0.00514    0.00139
 20 Cu   -0.01987   -0.13185   -0.04297
 21 Cu   -0.26365   -0.05160    0.33023
 22 Cu    0.26802   -0.04237    0.34346
 23 Cu    0.00156   -0.10502    0.19414
 24 Cu    0.18432    0.05163   -0.25655
 25 Cu   -0.00831    0.11144    0.03937
 26 Cu   -0.00088    0.11032   -0.19610
 27 Cu   -0.00624    0.01519    0.04714
 28 Cu   -0.00009    0.03832   -0.00604
 29 Cu    0.00083   -0.00797    0.01766
 30 Cu    0.00806    0.00834   -0.00581
 31 Cu    0.00025   -0.00313    0.13063
 32 Cu    0.00657   -0.00293    0.00119
 33 Cu    0.00047    0.00879    0.01354
 34 Cu    0.00209    0.00810    0.03484
 35 Cu   -0.00502    0.00113   -0.06244
 36 Cu    0.00684    0.00443   -0.02277
 37 Cu   -0.00378    0.00183    0.02008
 38 Cu    0.00446   -0.00219    0.00717
 39 Cu    0.00156    0.00595    0.00282
 40 Cu   -0.00064   -0.01100   -0.01421
 41 Cu   -0.03554    0.00274   -0.04792
 42 Cu    0.03856    0.00123   -0.03859
 43 Cu   -0.00431    0.00473   -0.03192
 44 Cu   -0.18023    0.13513   -0.16698
 45 Cu   -0.05752    0.03097   -0.13577
 46 Cu    0.05765    0.02565   -0.14573
 47 Cu   -0.00106    0.11501   -0.18111
 48 Cu    0.16757   -0.10778    0.15618
 49 Cu   -0.05755   -0.03768    0.14819
 50 Cu    0.03482    0.00034    0.05027
 51 Cu    0.00486   -0.00269    0.03217
 52 Cu   -0.00622   -0.00480    0.02513
 53 Cu   -0.00434    0.00110   -0.00469
 54 Cu    0.00022   -0.00850   -0.01249
 55 Cu    0.00568   -0.00010    0.06381
 56 Cu    0.00014   -0.03873    0.00966
 57 Cu   -0.00844   -0.00731    0.00596
 58 Cu    0.01582   -0.12663   -0.04551
 59 Cu   -0.00055   -0.01318   -0.04105
 60 Cu    0.00812    0.10962    0.03249
 61 Cu   -0.17345    0.04265   -0.24615
 62 Cu    0.00019   -0.00324    0.11166
 63 Cu   -0.00899    0.00585   -0.00098
 64 Cu   -0.00177    0.00568    0.00057
 65 Cu   -0.00097   -0.00462   -0.01059
 66 Cu   -0.00717    0.00354   -0.01326
 67 Cu   -0.00016    0.00200   -0.02009
 68 Cu   -0.00277    0.04591   -0.03213
 69 Cu    0.00454    0.00429   -0.02872
 70 Cu    0.18266    0.13579   -0.16731
 71 Cu   -0.00007    0.01988    0.01664
 72 Cl   -0.00571   -0.01472    0.49312
 73 Cl    0.00310    0.00173   -0.57393

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.890246   -0.039762   10.033103    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.591319    1.837724   11.232095    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.202491    1.827364   11.242563    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.277316   -0.011458   10.062707    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.277579    0.023478   12.613512    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.203103    1.852175   13.906123    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.586221    1.849689   13.910802    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.888073    0.016564   12.599057    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.893139    0.002402   15.221752    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.587215    1.850871   16.541630    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.201667    1.850455   16.541434    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277632    0.002018   15.228805    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.278256   -0.000699   17.852275    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203143    1.853219   19.170411    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.585612    1.853558   19.168114    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894738    0.000118   17.850925    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894472    0.001149   20.460120    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.583438    1.867075   21.781778    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.206239    1.868032   21.785843    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.273927   -0.000341   20.477244    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.262283   -0.012645   23.089928    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.276955    1.814564   24.329840    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.512856    1.813054   24.322352    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.895982   -0.018761   23.038903    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.821076    3.744274   10.062289    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.573438    5.561794   11.298709    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.201442    5.570150   11.352224    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.276601    3.711368   10.075631    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.277705    3.675980   12.610046    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202864    5.550737   13.932750    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.582425    5.552668   13.913179    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.890906    3.684015   12.604533    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.894108    3.698309   15.222431    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.587128    5.551466   16.542130    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202488    5.551254   16.542295    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277485    3.699287   15.222511    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277522    3.701683   17.849874    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.204134    5.549139   19.171222    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.584998    5.548435   19.173734    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895616    3.700890   17.851391    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894211    3.699628   20.486291    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.579354    5.535467   21.795327    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.209417    5.535425   21.793543    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.277990    3.701641   20.480007    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.281973    3.715357   23.156767    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.207152    5.589023   24.359756    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.582006    5.589628   24.358721    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.894909    3.724023   23.151313    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.814302    1.838580   11.234610    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.515423   -0.040207   10.034092    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.517843    0.016510   12.597213    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.819340    1.850110   13.912920    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819653    1.849831   16.543324    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.512305    0.002954   15.219152    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.510096    0.000022   17.850864    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.819837    1.852387   19.170610    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.819652    1.875564   21.782884    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.514898   -0.000972   20.479745    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.525229   -0.012187   23.093061    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.819995    1.840602   24.317574    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.833271    5.561538   11.301373    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.582316    3.745438   10.067806    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.514127    3.684939   12.607540    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.823408    5.551974   13.915703    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.819042    5.552248   16.540786    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.511672    3.697905   15.224786    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.510056    3.700626   17.851463    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.819608    5.549759   19.164333    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.819720    5.527276   21.779344    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.511056    3.702036   20.482156    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.506676    3.715486   23.159710    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.820066    5.562836   24.330206    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.888811    1.779091   26.136164    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.205500    3.649078    8.244737    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:41:32 -5528.224385  -2.14
iter:   2 20:42:36 -5527.181240  -2.31  -2.11
iter:   3 20:43:40 -5526.870634  -2.97  -2.32
iter:   4 20:44:57 -5526.115451  -3.57  -2.36
iter:   5 20:46:01 -5526.059164  -3.44  -2.77
iter:   6 20:47:03 -5526.041521c -4.43  -3.08
iter:   7 20:48:06 -5526.033279c -4.32  -3.28
iter:   8 20:49:21 -5526.032988c -5.00  -3.45
iter:   9 20:50:23 -5526.031667c -5.59  -3.61
iter:  10 20:51:26 -5526.031142c -5.30  -3.66
iter:  11 20:52:30 -5526.032279c -5.65  -3.85
iter:  12 20:53:34 -5526.030851c -5.95  -3.66
iter:  13 20:54:37 -5526.030756c -5.92  -4.01c
iter:  14 20:55:51 -5526.030475c -6.18  -4.05c
iter:  15 20:57:15 -5526.030400c -7.14  -4.21c
iter:  16 20:58:20 -5526.030399c -5.91  -4.21c
iter:  17 20:59:23 -5526.030308c -6.97  -4.28c
iter:  18 21:00:27 -5526.030303c -6.86  -4.56c
iter:  19 21:01:31 -5526.030279c -7.95c -4.54c

Converged after 19 iterations.

Dipole moment: (-70.233762, 2.734084, 0.010743) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3266654.431352)

Kinetic:       +517.411938
Potential:     -577.367466
External:        +0.000000
XC:            -5464.787308
Entropy (-ST):   -0.739307
Local:           -0.917790
--------------------------
Free energy:   -5526.399932
Extrapolated:  -5526.030279

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   401      0.50107    1.49051
  0   402      0.57242    1.17806
  0   403      0.70451    0.55337
  0   404      0.73109    0.45350

  1   401      0.26826    1.93551
  1   402      0.28970    1.92069
  1   403      0.43408    1.70223
  1   404      0.48188    1.55991


Fermi level: 0.60841

No gap

Forces in eV/Ang:
  0 Cu    0.01750    0.00294    0.07835
  1 Cu   -0.01832    0.01708    0.07631
  2 Cu   -0.00153    0.00256    0.12964
  3 Cu   -0.00007   -0.02327   -0.03337
  4 Cu   -0.00056   -0.04624    0.06363
  5 Cu   -0.00004   -0.00625    0.03573
  6 Cu   -0.00981   -0.00398    0.03978
  7 Cu   -0.00290   -0.01529    0.06871
  8 Cu    0.00272   -0.00321   -0.00325
  9 Cu    0.00091    0.00273    0.00936
 10 Cu   -0.00059   -0.00289    0.00038
 11 Cu   -0.00002   -0.00160    0.02309
 12 Cu   -0.00108    0.00266    0.00618
 13 Cu    0.00197   -0.00278   -0.02933
 14 Cu   -0.00304    0.00032   -0.02194
 15 Cu   -0.00147   -0.00145   -0.01802
 16 Cu    0.00003   -0.00579    0.01715
 17 Cu   -0.00016   -0.02229    0.06611
 18 Cu   -0.00054   -0.02163    0.05600
 19 Cu    0.00394   -0.00522   -0.02101
 20 Cu    0.04235    0.02568    0.00255
 21 Cu   -0.12845    0.00821    0.13043
 22 Cu    0.12677    0.01373    0.13277
 23 Cu   -0.00022    0.00490    0.07086
 24 Cu    0.15399   -0.01166   -0.17368
 25 Cu    0.03212   -0.01409    0.00485
 26 Cu   -0.00066   -0.00331   -0.07675
 27 Cu    0.00138    0.01939    0.05964
 28 Cu   -0.00024    0.04455   -0.00024
 29 Cu    0.00055    0.00430   -0.01966
 30 Cu    0.00485    0.00445    0.01901
 31 Cu    0.00452    0.02397   -0.04180
 32 Cu   -0.00075    0.00354    0.02439
 33 Cu   -0.00263   -0.00177   -0.00036
 34 Cu    0.00175    0.00096    0.01710
 35 Cu   -0.00118    0.00433   -0.02271
 36 Cu    0.00053   -0.00131   -0.02305
 37 Cu   -0.00230    0.00367    0.00224
 38 Cu    0.00280    0.00044   -0.00901
 39 Cu    0.00074    0.00240   -0.00240
 40 Cu    0.00086    0.01200   -0.03749
 41 Cu    0.00019    0.01885   -0.07904
 42 Cu    0.00064    0.01719   -0.07022
 43 Cu   -0.01205    0.00735   -0.04392
 44 Cu   -0.00892   -0.03166   -0.07376
 45 Cu   -0.01913   -0.00906   -0.07945
 46 Cu    0.01975   -0.01233   -0.08677
 47 Cu    0.00101   -0.00261   -0.13153
 48 Cu    0.01902    0.01421    0.07715
 49 Cu   -0.01755    0.00633    0.08563
 50 Cu    0.00364   -0.01708    0.07646
 51 Cu    0.01077   -0.00512    0.04043
 52 Cu   -0.00039    0.00155    0.02255
 53 Cu   -0.00236   -0.00012    0.00761
 54 Cu    0.00280    0.00201   -0.00086
 55 Cu    0.00136   -0.00363    0.02258
 56 Cu    0.00111   -0.04460    0.00294
 57 Cu   -0.00304   -0.00417   -0.02168
 58 Cu   -0.04164    0.02524   -0.00041
 59 Cu   -0.00001   -0.01763   -0.06851
 60 Cu   -0.03218   -0.01078    0.00206
 61 Cu   -0.15416   -0.01735   -0.17724
 62 Cu   -0.00389    0.02407   -0.04759
 63 Cu   -0.00542    0.00454    0.01730
 64 Cu    0.00158   -0.00236   -0.00748
 65 Cu    0.00245    0.00006    0.01596
 66 Cu   -0.00026   -0.00271   -0.00988
 67 Cu    0.00008    0.00307   -0.02516
 68 Cu   -0.00062    0.04546   -0.07272
 69 Cu    0.01108    0.00549   -0.04247
 70 Cu    0.00934   -0.03076   -0.07303
 71 Cu   -0.00071    0.02419    0.03956
 72 Cl   -0.00088   -0.00633    0.40068
 73 Cl    0.00606    0.00643   -0.29278

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.895951   -0.041137   10.053293    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.580436    1.835795   11.252811    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.202294    1.822689   11.274405    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.277310   -0.016539   10.056043    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.277599    0.012956   12.626517    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.203162    1.851654   13.913078    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.584234    1.848871   13.919242    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.885931    0.013905   12.613185    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.893826    0.001748   15.220469    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.587714    1.851186   16.543991    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.201483    1.849609   16.541393    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277635    0.001733   15.233971    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.278181   -0.000438   17.853393    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203220    1.852880   19.165206    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.585106    1.853829   19.164719    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894354   -0.000519   17.846234    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894477    0.000567   20.462457    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.583548    1.863340   21.787598    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.206042    1.864419   21.789460    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.275052   -0.001505   20.473531    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.269064   -0.013751   23.088538    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.243500    1.813793   24.366566    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.546198    1.813677   24.360055    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.896011   -0.022546   23.060131    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.855781    3.744514   10.020897    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.578888    5.564091   11.301272    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.201285    5.574442   11.329839    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.276577    3.715519   10.088435    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.277659    3.685661   12.609730    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202999    5.551158   13.929996    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.583652    5.553834   13.916335    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.891706    3.688178   12.602706    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.894263    3.698814   15.226870    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.586675    5.551537   16.542657    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202894    5.551784   16.546893    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277051    3.700114   15.215685    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277919    3.701643   17.844738    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.203556    5.549878   19.172504    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585697    5.548417   19.172427    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895816    3.701582   17.851090    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894337    3.701298   20.478944    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.577833    5.538968   21.779033    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.211219    5.538563   21.779242    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.275639    3.703168   20.470716    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.272479    3.715532   23.136212    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.201182    5.588760   24.339508    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.588092    5.588544   24.336720    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.895042    3.728670   23.119678    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.825065    1.836456   11.255307    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.509735   -0.040731   10.055993    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.520020    0.013463   12.613145    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.821485    1.849073   13.921593    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819309    1.849897   16.548474    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.511691    0.002982   15.220315    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.510609    0.000007   17.850161    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.820331    1.851732   19.177473    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.819857    1.865856   21.783844    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.513980   -0.002042   20.476114    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.518399   -0.013145   23.091026    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.819969    1.836857   24.303440    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.827802    5.564350   11.303132    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.548017    3.744261   10.026191    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.513457    3.689115   12.603840    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.822037    5.553046   13.918767    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.819247    5.552077   16.539468    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.512070    3.697711   15.227193    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.509694    3.700297   17.849109    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.819615    5.550397   19.158927    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.819486    5.537454   21.764863    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.513243    3.703211   20.473268    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.516355    3.715852   23.139273    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.819936    5.568052   24.338048    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.888407    1.777256   26.232036    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.206759    3.650225    8.164998    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:03:17 -5530.383084  -1.97
iter:   2 21:04:19 -5527.669713  -1.97  -1.97
iter:   3 21:05:32 -5526.288284  -3.02  -2.25
iter:   4 21:06:48 -5526.207851  -3.96  -2.67
iter:   5 21:07:58 -5526.132901c -3.95  -2.77
iter:   6 21:09:01 -5526.125501c -4.17  -3.03
iter:   7 21:10:09 -5526.119577c -4.39  -3.25
iter:   8 21:11:18 -5526.119160c -5.44  -3.44
iter:   9 21:12:22 -5526.120335c -4.70  -3.47
iter:  10 21:13:25 -5526.118815c -5.39  -3.58
iter:  11 21:14:29 -5526.118571c -5.48  -3.78
iter:  12 21:15:33 -5526.117939c -5.93  -3.77
iter:  13 21:16:37 -5526.117836c -5.67  -3.97
iter:  14 21:17:40 -5526.117535c -6.22  -4.30c
iter:  15 21:18:44 -5526.117577c -7.13  -4.32c
iter:  16 21:19:47 -5526.117482c -6.57  -4.47c
iter:  17 21:20:51 -5526.117478c -7.19  -4.52c
iter:  18 21:21:55 -5526.117541c -7.09  -4.62c
iter:  19 21:22:59 -5526.117464c -7.52c -4.37c

Converged after 19 iterations.

Dipole moment: (-70.122983, 3.880245, -0.008319) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3266654.431352)

Kinetic:       +515.020749
Potential:     -575.502785
External:        +0.000000
XC:            -5464.339857
Entropy (-ST):   -0.742929
Local:           -0.924106
--------------------------
Free energy:   -5526.488929
Extrapolated:  -5526.117464

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   401      0.47463    1.47775
  0   402      0.53964    1.19261
  0   403      0.67047    0.57062
  0   404      0.69773    0.46622

  1   401      0.24076    1.93407
  1   402      0.25883    1.92153
  1   403      0.41196    1.68232
  1   404      0.45147    1.56209


Fermi level: 0.57865

No gap

Forces in eV/Ang:
  0 Cu   -0.02304    0.05929    0.02618
  1 Cu    0.07564    0.06892   -0.00844
  2 Cu   -0.00187    0.06475    0.03602
  3 Cu    0.00114   -0.00204    0.02598
  4 Cu   -0.00045   -0.01926    0.00403
  5 Cu   -0.00131    0.02501    0.03769
  6 Cu    0.00121    0.02104    0.01182
  7 Cu    0.01299   -0.02220    0.04281
  8 Cu    0.00085   -0.00905    0.02833
  9 Cu   -0.00399    0.00372    0.00114
 10 Cu    0.00013    0.00008    0.00418
 11 Cu   -0.00018   -0.00387    0.03119
 12 Cu   -0.00183    0.00274    0.00057
 13 Cu   -0.00192   -0.01009    0.00544
 14 Cu    0.00394   -0.00602    0.00868
 15 Cu   -0.00081    0.00026    0.00742
 16 Cu   -0.00038    0.02585    0.01384
 17 Cu    0.00429   -0.01749    0.09743
 18 Cu   -0.00502   -0.01893    0.09588
 19 Cu    0.00684    0.02003   -0.02222
 20 Cu    0.03649    0.07152    0.03340
 21 Cu   -0.04498    0.04620    0.09142
 22 Cu    0.04366    0.04896    0.09324
 23 Cu   -0.00085    0.06225   -0.02340
 24 Cu    0.00656   -0.05147   -0.04584
 25 Cu    0.03919   -0.07954   -0.03404
 26 Cu    0.00089   -0.06804    0.02647
 27 Cu    0.00317    0.00535    0.02092
 28 Cu   -0.00073    0.02302    0.04676
 29 Cu    0.00045   -0.02071   -0.01672
 30 Cu    0.00487   -0.01974    0.02696
 31 Cu    0.00243    0.02015   -0.10471
 32 Cu    0.00103    0.01083   -0.00306
 33 Cu   -0.00299   -0.00416   -0.00194
 34 Cu    0.00197   -0.00068   -0.00969
 35 Cu    0.00173    0.00457    0.01740
 36 Cu   -0.00456   -0.00176   -0.01613
 37 Cu   -0.00014    0.00994   -0.03214
 38 Cu    0.00029    0.00807   -0.03905
 39 Cu    0.00059    0.00125   -0.00729
 40 Cu    0.00088   -0.02958   -0.03764
 41 Cu    0.01061    0.02176   -0.04646
 42 Cu   -0.01143    0.02203   -0.04209
 43 Cu    0.00163   -0.02190   -0.01444
 44 Cu    0.07167   -0.06463    0.00592
 45 Cu    0.02311   -0.05685   -0.02901
 46 Cu   -0.02258   -0.05816   -0.03296
 47 Cu    0.00145   -0.06675   -0.03770
 48 Cu   -0.07335    0.06577   -0.00545
 49 Cu    0.02130    0.06050    0.02947
 50 Cu   -0.01263   -0.02210    0.04730
 51 Cu    0.00064    0.01962    0.01353
 52 Cu    0.00433    0.00314    0.01352
 53 Cu   -0.00022   -0.00697    0.03545
 54 Cu    0.00303    0.00410   -0.00051
 55 Cu   -0.00159   -0.00432   -0.01784
 56 Cu    0.00071   -0.02272   -0.05421
 57 Cu   -0.00593    0.02241   -0.02718
 58 Cu   -0.03398    0.07071    0.03199
 59 Cu   -0.00073   -0.00605   -0.01842
 60 Cu   -0.04037   -0.07900   -0.03427
 61 Cu   -0.00552   -0.05437   -0.04744
 62 Cu   -0.00133    0.01903   -0.10400
 63 Cu   -0.00496   -0.01759    0.02149
 64 Cu    0.00155   -0.00308   -0.00346
 65 Cu   -0.00231    0.00718   -0.00452
 66 Cu    0.00448   -0.00274   -0.00496
 67 Cu    0.00036    0.00402   -0.03692
 68 Cu    0.00163    0.02187    0.00351
 69 Cu   -0.00207   -0.02328   -0.01280
 70 Cu   -0.07301   -0.06668    0.00817
 71 Cu   -0.00058    0.00150   -0.03448
 72 Cl   -0.00073    0.01200    0.06381
 73 Cl    0.00255    0.00246   -0.12622

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.895479   -0.034647   10.064201    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.584041    1.841759   11.259755    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.202049    1.827470   11.290320    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.277463   -0.018338   10.057732    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.277609    0.007059   12.630570    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.203038    1.855166   13.919759    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.583862    1.851416   13.923232    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.886322    0.010484   12.622690    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.894187    0.000379   15.223556    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.587473    1.851644   16.544995    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.201420    1.849269   16.541876    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277615    0.001166   15.239690    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277989   -0.000142   17.853702    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202834    1.851569   19.164888    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.585543    1.853208   19.165462    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894104   -0.000820   17.845459    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894428    0.004099   20.464355    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.584212    1.860417   21.798331    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.205287    1.861333   21.799328    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.276409    0.000769   20.469876    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.274809   -0.007667   23.091645    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.225033    1.818498   24.393398    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.564570    1.819249   24.387630    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.895942   -0.017656   23.066019    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.867632    3.739051   10.000795    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.584990    5.556714   11.298236    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.201349    5.569015   11.324064    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.276841    3.717437   10.094950    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.277552    3.691590   12.615672    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.203106    5.548327   13.927652    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.584738    5.551674   13.920391    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892184    3.691608   12.591631    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.894586    3.700273   15.227410    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.586200    5.551214   16.542832    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203287    5.551997   16.547390    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277070    3.700912   15.215085    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277563    3.701509   17.841020    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.203330    5.551381   19.169013    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585984    5.549423   19.167189    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.895972    3.702030   17.850138    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894463    3.697484   20.472148    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.578074    5.542615   21.768435    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.211000    5.542134   21.769852    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.275269    3.700712   20.466148    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.275683    3.710241   23.128809    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.201625    5.581963   24.328293    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.587747    5.581278   24.324388    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.895235    3.723610   23.103880    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.821605    1.842139   11.262548    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.509997   -0.033776   10.067904    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.519630    0.009940   12.623834    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.822125    1.851378   13.925920    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819660    1.850208   16.551907    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.511433    0.002096   15.225109    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.511118    0.000340   17.849651    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.820359    1.851026   19.178055    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.819996    1.859953   21.777139    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.512808    0.000513   20.471934    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.512878   -0.007015   23.093755    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.819855    1.834978   24.297123    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.821537    5.557106   11.299737    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.536626    3.737912   10.006058    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.513159    3.692398   12.592022    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.820887    5.551090   13.922202    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.819451    5.551773   16.538755    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.511825    3.698506   15.226842    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.510038    3.699954   17.847660    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.819659    5.551105   19.152476    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.819587    5.543514   21.761582    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.513527    3.700490   20.469075    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.513069    3.710346   23.132183    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.819831    5.569793   24.335518    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.888095    1.778082   26.272987    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.207445    3.650784    8.117373    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:24:39 -5527.213675  -2.53
iter:   2 21:25:42 -5526.516192  -2.59  -2.27
iter:   3 21:26:45 -5526.174025  -3.66  -2.56
iter:   4 21:27:55 -5526.178853c -4.49  -3.00
iter:   5 21:29:01 -5526.147702c -4.15  -2.98
iter:   6 21:30:06 -5526.146532c -4.92  -3.40
iter:   7 21:31:13 -5526.144605c -4.95  -3.51
iter:   8 21:32:18 -5526.144548c -6.02  -3.71
iter:   9 21:33:22 -5526.144349c -5.42  -3.79
iter:  10 21:34:26 -5526.144222c -5.98  -3.99
iter:  11 21:35:30 -5526.144319c -6.51  -4.14c
iter:  12 21:36:38 -5526.144166c -6.77  -4.08c
iter:  13 21:37:42 -5526.144121c -6.42  -4.28c
iter:  14 21:38:47 -5526.144075c -7.07  -4.58c
iter:  15 21:39:53 -5526.144080c -7.93c -4.65c

Converged after 15 iterations.

Dipole moment: (-70.241869, 3.111311, 0.006679) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3266654.431352)

Kinetic:       +513.156870
Potential:     -573.945994
External:        +0.000000
XC:            -5464.050181
Entropy (-ST):   -0.744644
Local:           -0.932453
--------------------------
Free energy:   -5526.516402
Extrapolated:  -5526.144080

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   401      0.46011    1.47337
  0   402      0.52267    1.19893
  0   403      0.65281    0.57883
  0   404      0.68098    0.47013

  1   401      0.22716    1.93275
  1   402      0.24310    1.92158
  1   403      0.39680    1.68100
  1   404      0.43453    1.56645


Fermi level: 0.56299

No gap

Forces in eV/Ang:
  0 Cu   -0.01736    0.05590    0.01755
  1 Cu    0.04441    0.04640   -0.02107
  2 Cu   -0.00102    0.04474   -0.00573
  3 Cu    0.00060    0.00910    0.05800
  4 Cu    0.00009   -0.00230   -0.02110
  5 Cu   -0.00080    0.02408    0.02007
  6 Cu    0.00828    0.00901   -0.00339
  7 Cu    0.01165   -0.01712    0.01520
  8 Cu    0.00006   -0.00525    0.02227
  9 Cu   -0.00071    0.00302    0.00143
 10 Cu   -0.00008    0.00463    0.01040
 11 Cu   -0.00036    0.00100    0.00525
 12 Cu    0.00065    0.00503   -0.00228
 13 Cu   -0.00034   -0.00706    0.01153
 14 Cu    0.00171   -0.00431    0.01051
 15 Cu   -0.00023    0.00543    0.01380
 16 Cu   -0.00069    0.02212    0.00503
 17 Cu   -0.00041   -0.00934    0.07527
 18 Cu    0.00022   -0.01155    0.07584
 19 Cu    0.00605    0.00798   -0.01038
 20 Cu    0.02378    0.05971    0.04086
 21 Cu    0.04091    0.04552    0.03011
 22 Cu   -0.04421    0.04704    0.02883
 23 Cu   -0.00093    0.03619   -0.02158
 24 Cu    0.00091   -0.05502   -0.07057
 25 Cu    0.01555   -0.04682   -0.03566
 26 Cu    0.00114   -0.03757    0.02149
 27 Cu    0.00276   -0.01128    0.00359
 28 Cu   -0.00022    0.00429    0.03363
 29 Cu    0.00065   -0.02289   -0.00492
 30 Cu    0.00514   -0.01046    0.01370
 31 Cu    0.00092    0.00932   -0.06221
 32 Cu    0.00072    0.00799   -0.01446
 33 Cu   -0.00008   -0.00375   -0.00020
 34 Cu    0.00074   -0.00399   -0.01577
 35 Cu    0.00108   -0.00035    0.03916
 36 Cu   -0.00075   -0.00381   -0.00048
 37 Cu   -0.00003    0.00538   -0.02282
 38 Cu   -0.00024    0.00412   -0.02334
 39 Cu    0.00054   -0.00411   -0.00999
 40 Cu    0.00092   -0.02275   -0.01947
 41 Cu    0.01229    0.01361   -0.02019
 42 Cu   -0.01204    0.01511   -0.01818
 43 Cu    0.00733   -0.00626    0.00017
 44 Cu    0.04867   -0.05749    0.02418
 45 Cu    0.01568   -0.05306   -0.01723
 46 Cu   -0.01532   -0.05360   -0.01830
 47 Cu    0.00109   -0.04741    0.00208
 48 Cu   -0.04202    0.04353   -0.01809
 49 Cu    0.01636    0.05638    0.01839
 50 Cu   -0.01181   -0.01537    0.01711
 51 Cu   -0.00708    0.00811   -0.00002
 52 Cu    0.00145    0.00374   -0.00074
 53 Cu    0.00089   -0.00335    0.02273
 54 Cu    0.00004    0.00505   -0.00145
 55 Cu   -0.00086    0.00043   -0.04175
 56 Cu    0.00038   -0.00440   -0.03265
 57 Cu   -0.00507    0.00917   -0.01378
 58 Cu   -0.02149    0.05827    0.03969
 59 Cu   -0.00032    0.00935   -0.00506
 60 Cu   -0.01608   -0.04643   -0.03569
 61 Cu    0.00006   -0.05672   -0.07240
 62 Cu   -0.00066    0.00720   -0.05850
 63 Cu   -0.00521   -0.00895    0.01037
 64 Cu   -0.00023   -0.00376    0.00007
 65 Cu   -0.00140    0.00525   -0.01264
 66 Cu    0.00055   -0.00309   -0.00187
 67 Cu    0.00066   -0.00139   -0.00452
 68 Cu    0.00077    0.00255    0.01768
 69 Cu   -0.00759   -0.00683    0.00306
 70 Cu   -0.05003   -0.05869    0.02598
 71 Cu   -0.00021   -0.01160   -0.05724
 72 Cl    0.00108    0.01632    0.04185
 73 Cl    0.00164    0.00407    0.05218

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.893648   -0.023866   10.074233    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.589342    1.849565   11.262353    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.201814    1.834394   11.299810    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.277623   -0.018051   10.067341    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.277676    0.003245   12.629684    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.202887    1.860662   13.925993    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.584918    1.853809   13.924962    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.887662    0.006353   12.629912    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.894434   -0.001053   15.228056    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.587410    1.852248   16.545946    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.201347    1.849734   16.543700    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277551    0.001100   15.243307    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.278064    0.000706   17.853484    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202519    1.849972   19.166527    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.585994    1.852360   19.167588    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.893910   -0.000227   17.846695    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894297    0.009227   20.465669    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.584458    1.857783   21.812431    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.204989    1.858283   21.812974    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.278112    0.002832   20.466703    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.280741    0.002072   23.098703    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.219770    1.826786   24.414655    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.569333    1.828315   24.409210    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.895793   -0.011859   23.068727    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.875791    3.728975    9.976736    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.589905    5.548226   11.292010    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.201540    5.562883   11.321316    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.277283    3.716730   10.099224    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.277472    3.695501   12.623316    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.203271    5.543389   13.926186    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.586166    5.549313   13.924164    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892529    3.694499   12.579454    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.894949    3.702094   15.225414    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.585999    5.550640   16.543118    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203607    5.551592   16.545754    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277153    3.701206   15.219919    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277433    3.700919   17.838969    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.203157    5.552889   19.164339    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.586152    5.550443   19.161459    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.896153    3.701663   17.848197    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894653    3.692158   20.465925    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.579498    5.546371   21.759803    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.209685    5.546067   21.762228    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.276180    3.698856   20.463609    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.281431    3.701207   23.126422    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.203178    5.571266   24.318249    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.586296    5.570198   24.313517    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.895472    3.716137   23.094071    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.816645    1.849494   11.265675    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.511594   -0.022618   10.078664    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.518228    0.006015   12.632037    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.821365    1.853520   13.928379    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819915    1.850850   16.553691    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.511386    0.001228   15.230607    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.511341    0.001134   17.848982    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.820344    1.850803   19.172821    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.820119    1.856024   21.769433    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.511358    0.002843   20.468090    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.507332    0.002602   23.100415    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.819747    1.835433   24.292761    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.816469    5.548714   11.293227    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.528980    3.727023    9.981842    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.512937    3.694885   12.579777    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.819402    5.549006   13.925278    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.819466    5.551144   16.538466    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.511495    3.699580   15.224535    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.510126    3.699376   17.846505    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.819781    5.551207   19.148737    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.819696    5.547342   21.762246    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.512541    3.698422   20.467214    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.507118    3.701051   23.130206    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.819752    5.569071   24.325756    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.888039    1.780709   26.308149    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.208086    3.651663    8.093943    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:41:43 -5526.507303  -2.69
iter:   2 21:43:12 -5526.324341  -3.12  -2.52
iter:   3 21:44:17 -5526.260565c -3.85  -2.74
iter:   4 21:45:25 -5526.177403c -4.44  -2.80
iter:   5 21:46:29 -5526.164274c -3.88  -3.04
iter:   6 21:47:36 -5526.160049c -5.09  -3.46
iter:   7 21:48:39 -5526.158976c -5.13  -3.62
iter:   8 21:49:43 -5526.158815c -5.78  -3.74
iter:   9 21:50:46 -5526.158833c -6.20  -3.93
iter:  10 21:51:49 -5526.158473c -6.00  -4.08c
iter:  11 21:52:55 -5526.158431c -6.69  -4.20c
iter:  12 21:53:58 -5526.158403c -6.99  -4.36c
iter:  13 21:55:06 -5526.158449c -6.77  -4.45c
iter:  14 21:56:10 -5526.158440c -7.34  -4.61c
iter:  15 21:57:31 -5526.158423c -7.73c -4.62c

Converged after 15 iterations.

Dipole moment: (-70.426599, 1.543306, -0.009923) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3266654.431352)

Kinetic:       +512.885412
Potential:     -573.777051
External:        +0.000000
XC:            -5463.964672
Entropy (-ST):   -0.745725
Local:           -0.929251
--------------------------
Free energy:   -5526.531285
Extrapolated:  -5526.158423

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   401      0.45257    1.47158
  0   402      0.51486    1.19797
  0   403      0.64391    0.58256
  0   404      0.67318    0.46942

  1   401      0.22142    1.93126
  1   402      0.23547    1.92130
  1   403      0.38625    1.68776
  1   404      0.42477    1.57240


Fermi level: 0.55499

No gap

Forces in eV/Ang:
  0 Cu   -0.00096    0.03396    0.01094
  1 Cu    0.00708    0.02343   -0.01074
  2 Cu    0.00001    0.01532   -0.02044
  3 Cu    0.00001    0.01856    0.05041
  4 Cu    0.00031    0.00729   -0.00857
  5 Cu   -0.00060    0.00254   -0.00449
  6 Cu    0.00347   -0.00598   -0.01357
  7 Cu    0.00448   -0.00428   -0.00044
  8 Cu    0.00114    0.00289    0.00477
  9 Cu    0.00398   -0.00054   -0.00039
 10 Cu   -0.00073    0.00805    0.00809
 11 Cu    0.00053    0.00383   -0.02309
 12 Cu    0.00136    0.00150   -0.00597
 13 Cu    0.00534    0.00138    0.01250
 14 Cu   -0.00465    0.00071    0.00845
 15 Cu    0.00057    0.00672    0.00922
 16 Cu   -0.00060    0.00892    0.00135
 17 Cu   -0.00398   -0.00114    0.01776
 18 Cu    0.00477   -0.00319    0.02019
 19 Cu   -0.00450   -0.00093    0.00806
 20 Cu    0.00189    0.01369    0.02469
 21 Cu    0.03291    0.03307    0.04233
 22 Cu   -0.03497    0.03380    0.04159
 23 Cu   -0.00051    0.00381    0.01146
 24 Cu   -0.04839   -0.03923   -0.01076
 25 Cu    0.00553   -0.01748   -0.02530
 26 Cu    0.00110   -0.00716   -0.01015
 27 Cu    0.00130   -0.02306   -0.01403
 28 Cu    0.00007   -0.00617    0.01982
 29 Cu    0.00080   -0.00846   -0.00063
 30 Cu   -0.00522    0.00238   -0.00711
 31 Cu   -0.00504    0.00128   -0.02336
 32 Cu   -0.00487   -0.00116   -0.01032
 33 Cu    0.00197    0.00083    0.00200
 34 Cu   -0.00029   -0.00602   -0.00951
 35 Cu    0.00051   -0.00489    0.02749
 36 Cu    0.00272   -0.00138    0.01556
 37 Cu   -0.00119   -0.00205   -0.00626
 38 Cu    0.00139   -0.00137   -0.00009
 39 Cu    0.00100   -0.00656   -0.00857
 40 Cu    0.00082   -0.00488    0.00555
 41 Cu    0.00449    0.00100    0.00309
 42 Cu   -0.00372    0.00288    0.00233
 43 Cu    0.00293    0.00360    0.01390
 44 Cu    0.00333   -0.02189    0.01100
 45 Cu    0.00396   -0.03100   -0.01169
 46 Cu   -0.00374   -0.03108   -0.01100
 47 Cu    0.00051   -0.01612    0.02232
 48 Cu   -0.00507    0.02241   -0.00839
 49 Cu    0.00117    0.03395    0.01027
 50 Cu   -0.00459   -0.00219   -0.00120
 51 Cu   -0.00258   -0.00581   -0.01232
 52 Cu   -0.00248    0.00230   -0.01680
 53 Cu   -0.00094    0.00237   -0.00131
 54 Cu   -0.00142   -0.00080   -0.00195
 55 Cu   -0.00008    0.00489   -0.02791
 56 Cu   -0.00010    0.00643   -0.02258
 57 Cu    0.00534   -0.00164    0.00785
 58 Cu   -0.00108    0.01320    0.02456
 59 Cu   -0.00041    0.02090    0.01643
 60 Cu   -0.00530   -0.01766   -0.02491
 61 Cu    0.05061   -0.04006   -0.00947
 62 Cu    0.00488   -0.00069   -0.01999
 63 Cu    0.00502    0.00230   -0.00721
 64 Cu   -0.00128   -0.00137    0.00669
 65 Cu    0.00466   -0.00032   -0.00620
 66 Cu   -0.00346    0.00171   -0.00045
 67 Cu    0.00019   -0.00346    0.02226
 68 Cu    0.00029   -0.00672    0.01348
 69 Cu   -0.00298    0.00406    0.01500
 70 Cu   -0.00452   -0.02259    0.01248
 71 Cu    0.00027   -0.01997   -0.05526
 72 Cl   -0.00012    0.01805   -0.07505
 73 Cl    0.00051    0.00139   -0.01343

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.892892   -0.015682   10.079202    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.592228    1.855469   11.261944    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.201730    1.838863   11.300660    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.277682   -0.015557   10.077090    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.277736    0.002794   12.628446    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.202753    1.862856   13.927620    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.585685    1.853889   13.923851    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.888711    0.004351   12.632504    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.894676   -0.001175   15.230242    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.587904    1.852383   16.546219    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.201226    1.850936   16.545354    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277602    0.001559   15.241617    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.278256    0.001177   17.852631    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203117    1.849600   19.168698    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.585537    1.852161   19.169414    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.893916    0.000835   17.848286    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894175    0.012170   20.466354    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.584035    1.856684   21.819706    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.205497    1.856774   21.820398    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.278090    0.003476   20.466630    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.283096    0.007249   23.104333    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.221961    1.834001   24.427775    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.566711    1.835902   24.422359    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.895675   -0.009263   23.071239    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.871983    3.720378    9.967454    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.592478    5.542821   11.286543    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.201749    5.559696   11.318980    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.277608    3.713526   10.098939    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.277452    3.696144   12.628625    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.203433    5.540611   13.925526    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.585949    5.548781   13.924573    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.891977    3.695723   12.571951    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.894421    3.702570   15.223450    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.586175    5.550557   16.543473    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203686    5.550674   16.543987    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277251    3.700683   15.225053    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277730    3.700551   17.840246    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.202938    5.553152   19.161873    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.586401    5.550628   19.159414    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.896349    3.700699   17.846415    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894827    3.689672   20.464438    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.580559    5.547829   21.757094    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.208758    5.547828   21.759779    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.276834    3.698616   20.464492    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.283914    3.695195   23.126900    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.204254    5.563497   24.313154    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.585285    5.562281   24.308210    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.895621    3.711380   23.093381    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.814140    1.855107   11.265759    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.512295   -0.014299   10.083812    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.517147    0.004351   12.634880    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.820821    1.853534   13.927670    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819685    1.851370   16.552149    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.511234    0.001229   15.232364    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.511247    0.001286   17.848498    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.820326    1.851350   19.167510    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.820150    1.855413   21.763680    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.511577    0.003490   20.467754    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.505216    0.007678   23.105888    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.819654    1.838274   24.293361    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.813871    5.543319   11.287713    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.533252    3.718029    9.972673    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.513515    3.695717   12.572676    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.819573    5.548561   13.925427    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.819312    5.550755   16.539239    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.512004    3.699909   15.222989    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.509716    3.699413   17.846028    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.819845    5.550816   19.150231    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.819775    5.547889   21.764137    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.511854    3.698167   20.468467    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.504408    3.694853   23.131023    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.819760    5.566256   24.315247    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.887992    1.783964   26.310835    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.208387    3.652120    8.082384    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:59:11 -5526.206147  -3.24
iter:   2 22:00:14 -5526.180694  -4.28  -3.04
iter:   3 22:01:18 -5526.176637c -4.77  -3.14
iter:   4 22:02:21 -5526.181873c -4.70  -3.23
iter:   5 22:03:26 -5526.165307c -4.55  -3.17
iter:   6 22:04:30 -5526.164053c -5.50  -3.68
iter:   7 22:05:33 -5526.163845c -5.86  -3.88
iter:   8 22:06:36 -5526.163900c -5.93  -4.00c
iter:   9 22:07:43 -5526.163951c -6.51  -4.14c
iter:  10 22:08:50 -5526.163879c -6.81  -4.24c
iter:  11 22:09:53 -5526.163709c -6.58  -4.28c
iter:  12 22:10:56 -5526.163682c -7.08  -4.47c
iter:  13 22:12:00 -5526.163675c -6.94  -4.61c
iter:  14 22:13:04 -5526.163680c -7.69c -4.71c

Converged after 14 iterations.

Dipole moment: (-70.519370, 0.350632, 0.003075) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3266654.431352)

Kinetic:       +512.876291
Potential:     -573.794514
External:        +0.000000
XC:            -5463.943858
Entropy (-ST):   -0.745898
Local:           -0.928651
--------------------------
Free energy:   -5526.536629
Extrapolated:  -5526.163680

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   401      0.45132    1.47205
  0   402      0.51557    1.18915
  0   403      0.64275    0.58265
  0   404      0.67301    0.46596

  1   401      0.22161    1.93038
  1   402      0.23490    1.92088
  1   403      0.38237    1.69492
  1   404      0.42213    1.57744


Fermi level: 0.55386

No gap

Forces in eV/Ang:
  0 Cu    0.00395    0.01394    0.00198
  1 Cu   -0.01496   -0.00290    0.00337
  2 Cu    0.00048    0.00037   -0.01737
  3 Cu   -0.00018    0.01860    0.02191
  4 Cu    0.00034    0.00470   -0.00641
  5 Cu   -0.00024   -0.00283   -0.01499
  6 Cu    0.00235   -0.00433   -0.00835
  7 Cu    0.00023    0.00134   -0.01403
  8 Cu    0.00274    0.00432   -0.00330
  9 Cu    0.00199   -0.00343   -0.00044
 10 Cu    0.00078    0.00482    0.00151
 11 Cu    0.00088    0.00147   -0.01688
 12 Cu    0.00008   -0.00113   -0.00733
 13 Cu    0.00558    0.00549    0.00587
 14 Cu   -0.00413    0.00275    0.00256
 15 Cu    0.00213    0.00461    0.00174
 16 Cu    0.00013    0.00000    0.00365
 17 Cu    0.00055   -0.00016   -0.00926
 18 Cu    0.00049   -0.00110   -0.00725
 19 Cu   -0.00370   -0.00271    0.01045
 20 Cu   -0.00542   -0.00516    0.01271
 21 Cu    0.03837    0.01913   -0.00323
 22 Cu   -0.03943    0.01961   -0.00490
 23 Cu   -0.00022   -0.00435    0.03025
 24 Cu   -0.01136   -0.02368   -0.02387
 25 Cu   -0.00653    0.00789   -0.01363
 26 Cu    0.00072    0.00430   -0.03163
 27 Cu    0.00010   -0.01891   -0.01734
 28 Cu    0.00036   -0.00376    0.00161
 29 Cu    0.00013   -0.00183   -0.00318
 30 Cu   -0.00293    0.00266   -0.01209
 31 Cu    0.00024   -0.00083    0.01192
 32 Cu   -0.00481   -0.00547   -0.00689
 33 Cu    0.00201    0.00399    0.00186
 34 Cu   -0.00209   -0.00305   -0.00206
 35 Cu    0.00107   -0.00393    0.00875
 36 Cu    0.00265    0.00075    0.01481
 37 Cu   -0.00241   -0.00430    0.00407
 38 Cu    0.00315   -0.00213    0.01052
 39 Cu   -0.00067   -0.00473   -0.00066
 40 Cu    0.00062    0.00282    0.01538
 41 Cu   -0.00028   -0.00375    0.01534
 42 Cu    0.00091   -0.00271    0.01274
 43 Cu    0.00161    0.00378    0.01176
 44 Cu   -0.01358   -0.00151   -0.00218
 45 Cu   -0.00400   -0.01261   -0.00182
 46 Cu    0.00399   -0.01261   -0.00071
 47 Cu   -0.00002   -0.00185    0.01924
 48 Cu    0.01631   -0.00243    0.00438
 49 Cu   -0.00285    0.01390    0.00100
 50 Cu   -0.00003    0.00248   -0.01654
 51 Cu   -0.00189   -0.00333   -0.01127
 52 Cu   -0.00215   -0.00076   -0.01471
 53 Cu   -0.00299    0.00221   -0.00962
 54 Cu   -0.00170   -0.00319   -0.00197
 55 Cu   -0.00085    0.00410   -0.00991
 56 Cu   -0.00016    0.00358   -0.00146
 57 Cu    0.00386   -0.00428    0.01177
 58 Cu    0.00524   -0.00509    0.01344
 59 Cu   -0.00036    0.01665    0.01779
 60 Cu    0.00725    0.00738   -0.01289
 61 Cu    0.01378   -0.02397   -0.02229
 62 Cu   -0.00048   -0.00170    0.01387
 63 Cu    0.00327    0.00158   -0.01027
 64 Cu    0.00044    0.00199    0.00749
 65 Cu    0.00399   -0.00273   -0.00389
 66 Cu   -0.00169    0.00372    0.00127
 67 Cu   -0.00040   -0.00155    0.01883
 68 Cu    0.00008   -0.00584    0.00301
 69 Cu   -0.00158    0.00498    0.00864
 70 Cu    0.01294   -0.00147   -0.00154
 71 Cu    0.00053   -0.01972   -0.02067
 72 Cl   -0.00030    0.01667   -0.00939
 73 Cl    0.00109    0.00350    0.05819

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.892857   -0.011945   10.079517    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.592000    1.856959   11.261144    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.201770    1.840445   11.297208    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.277673   -0.012489   10.082163    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.277781    0.003736   12.626982    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.202685    1.862929   13.925895    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.586185    1.853411   13.922223    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.889154    0.004153   12.630873    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.895035   -0.000637   15.230413    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.588226    1.851991   16.546092    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.201301    1.851850   16.545902    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277724    0.001846   15.238925    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.278297    0.001134   17.851501    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203966    1.850196   19.170073    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.584927    1.852434   19.170217    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894197    0.001676   17.849092    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894164    0.012822   20.466953    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.583987    1.856511   21.820424    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.205693    1.856390   21.821493    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277532    0.003373   20.468021    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.282805    0.008178   23.107296    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.228839    1.838170   24.428378    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.559605    1.840143   24.422706    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.895617   -0.008743   23.074287    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.867623    3.715392    9.965072    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.592209    5.542032   11.283431    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.201893    5.558968   11.315871    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.277713    3.710314   10.096201    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.277491    3.695431   12.630113    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.203480    5.539806   13.924991    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.585433    5.548922   13.923093    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.891826    3.695795   12.571229    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.893667    3.701990   15.222061    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.586469    5.551007   16.543723    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203433    5.550049   16.543103    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277434    3.700054   15.227617    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.278083    3.700560   17.842583    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.202621    5.552654   19.161698    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.586812    5.550417   19.160246    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.896305    3.699870   17.845931    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894940    3.689440   20.466261    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.580902    5.547579   21.758989    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.208502    5.547788   21.761322    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.277235    3.698921   20.466532    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.283665    3.693261   23.127841    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.204393    5.560111   24.312801    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.585156    5.558904   24.308028    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.895653    3.709563   23.097084    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.814641    1.856574   11.265208    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.512448   -0.010580   10.083969    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.516728    0.004382   12.632915    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.820426    1.853172   13.925754    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819397    1.851406   16.549748    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.510859    0.001500   15.231553    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.511009    0.000936   17.848210    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.820184    1.851996   19.164777    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.820130    1.856117   21.762020    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.512191    0.003200   20.469231    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.505551    0.008577   23.108936    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.819588    1.841110   24.296287    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.814223    5.542458   11.284727    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.537966    3.712989    9.970492    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.513641    3.695596   12.572392    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.820126    5.548600   13.924097    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.819330    5.550903   16.540383    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.512618    3.699664   15.222164    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.509449    3.699893   17.846183    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.819809    5.550522   19.153076    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.819822    5.546869   21.765465    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.511453    3.698627   20.470182    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.504512    3.692869   23.132120    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.819830    5.562987   24.310035    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.887964    1.786842   26.305473    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.208542    3.652578    8.089840    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:14:43 -5526.326657  -3.44
iter:   2 22:15:47 -5526.226475  -3.45  -2.69
iter:   3 22:16:50 -5526.184361c -4.38  -2.96
iter:   4 22:17:53 -5526.170756c -5.09  -3.20
iter:   5 22:18:56 -5526.166930c -4.79  -3.47
iter:   6 22:20:00 -5526.166591c -5.94  -3.92
iter:   7 22:21:04 -5526.166518c -5.79  -4.03c
iter:   8 22:22:07 -5526.166523c -6.73  -4.19c
iter:   9 22:23:10 -5526.166514c -6.34  -4.28c
iter:  10 22:24:13 -5526.166463c -6.96  -4.58c
iter:  11 22:25:16 -5526.166484c -7.27  -4.57c
iter:  12 22:26:19 -5526.166414c -6.95  -4.39c
iter:  13 22:27:22 -5526.166406c -7.38  -4.83c
iter:  14 22:28:26 -5526.166412c -8.09c -5.00c

Converged after 14 iterations.

Dipole moment: (-70.528656, -0.188972, -0.001628) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3266654.431352)

Kinetic:       +513.023808
Potential:     -573.931694
External:        +0.000000
XC:            -5463.963642
Entropy (-ST):   -0.745568
Local:           -0.922099
--------------------------
Free energy:   -5526.539195
Extrapolated:  -5526.166412

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   401      0.45388    1.47383
  0   402      0.52023    1.18122
  0   403      0.64624    0.58071
  0   404      0.67693    0.46275

  1   401      0.22487    1.93022
  1   402      0.23834    1.92056
  1   403      0.38408    1.69831
  1   404      0.42446    1.57974


Fermi level: 0.55687

No gap

Forces in eV/Ang:
  0 Cu    0.00410    0.00393   -0.00049
  1 Cu   -0.01066   -0.00546    0.01381
  2 Cu    0.00044    0.00017   -0.00163
  3 Cu   -0.00007    0.01116    0.00007
  4 Cu    0.00034   -0.00273    0.00295
  5 Cu    0.00017   -0.00460   -0.01217
  6 Cu    0.00007   -0.00344   -0.00242
  7 Cu   -0.00074   -0.00179   -0.00926
  8 Cu    0.00188    0.00138   -0.00875
  9 Cu   -0.00078   -0.00332   -0.00138
 10 Cu    0.00180    0.00128   -0.00368
 11 Cu    0.00025   -0.00167   -0.00933
 12 Cu   -0.00074   -0.00204   -0.00129
 13 Cu    0.00261    0.00289    0.00391
 14 Cu   -0.00141    0.00020    0.00298
 15 Cu    0.00201    0.00151    0.00127
 16 Cu    0.00059   -0.00452    0.00925
 17 Cu    0.00183   -0.00413   -0.00980
 18 Cu   -0.00098   -0.00390   -0.00904
 19 Cu   -0.00016   -0.00223    0.00724
 20 Cu   -0.00574   -0.00779    0.00690
 21 Cu    0.00528    0.00900    0.00866
 22 Cu   -0.00549    0.00936    0.00781
 23 Cu   -0.00008   -0.00157    0.03030
 24 Cu   -0.00698   -0.01178   -0.00483
 25 Cu   -0.00334    0.00555   -0.00971
 26 Cu    0.00049    0.00094   -0.03112
 27 Cu    0.00012   -0.00773   -0.01308
 28 Cu    0.00062    0.00397   -0.00681
 29 Cu   -0.00027    0.00333   -0.00903
 30 Cu    0.00038    0.00306   -0.00908
 31 Cu    0.00161    0.00317    0.00765
 32 Cu   -0.00222   -0.00305   -0.00364
 33 Cu    0.00116    0.00309   -0.00086
 34 Cu   -0.00185   -0.00099   -0.00106
 35 Cu    0.00087    0.00024   -0.00304
 36 Cu    0.00085    0.00242    0.00728
 37 Cu   -0.00176   -0.00149    0.00912
 38 Cu    0.00202    0.00088    0.01224
 39 Cu   -0.00141   -0.00092    0.00403
 40 Cu    0.00022    0.00435    0.01318
 41 Cu   -0.00054    0.00059    0.01212
 42 Cu    0.00098    0.00037    0.00997
 43 Cu    0.00043    0.00175    0.00643
 44 Cu   -0.01267    0.00575   -0.01374
 45 Cu   -0.00213   -0.00369   -0.00006
 46 Cu    0.00209   -0.00378    0.00094
 47 Cu   -0.00002   -0.00087    0.00386
 48 Cu    0.01162   -0.00478    0.01372
 49 Cu   -0.00275    0.00405   -0.00125
 50 Cu    0.00124   -0.00203   -0.01138
 51 Cu    0.00003   -0.00237   -0.00571
 52 Cu   -0.00055   -0.00208   -0.00732
 53 Cu   -0.00163   -0.00111   -0.01164
 54 Cu   -0.00077   -0.00283    0.00093
 55 Cu   -0.00062   -0.00005    0.00262
 56 Cu   -0.00023   -0.00410    0.00808
 57 Cu    0.00003   -0.00346    0.00890
 58 Cu    0.00542   -0.00791    0.00765
 59 Cu   -0.00022    0.00597    0.01268
 60 Cu    0.00417    0.00523   -0.00894
 61 Cu    0.00916   -0.01202   -0.00319
 62 Cu   -0.00176    0.00342    0.00810
 63 Cu    0.00028    0.00208   -0.00705
 64 Cu    0.00111    0.00231    0.00173
 65 Cu    0.00166   -0.00031   -0.00292
 66 Cu    0.00101    0.00384    0.00156
 67 Cu    0.00016    0.00154    0.00968
 68 Cu   -0.00006    0.00099   -0.00259
 69 Cu   -0.00004    0.00294    0.00306
 70 Cu    0.01233    0.00620   -0.01394
 71 Cu    0.00038   -0.01214   -0.00109
 72 Cl   -0.00097    0.01231   -0.01699
 73 Cl    0.00147    0.00589   -0.00757

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.893249   -0.009013   10.079935    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.591035    1.857611   11.262661    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.201834    1.841809   11.295676    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.277666   -0.009469   10.084997    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.277849    0.003618   12.626767    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.202668    1.862513   13.923708    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.586463    1.852775   13.921192    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.889400    0.003545   12.629227    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.895466   -0.000271   15.229461    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.588247    1.851385   16.545856    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.201591    1.852496   16.545727    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277809    0.001734   15.236454    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.278211    0.000883   17.850829    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.204728    1.850775   19.171325    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.584458    1.852521   19.171085    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894601    0.002325   17.849783    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894236    0.012687   20.468701    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.584204    1.855644   21.820509    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.205662    1.855442   21.821840    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277320    0.003097   20.469516    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.282256    0.008318   23.110120    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.232873    1.841925   24.430560    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.555398    1.844008   24.424642    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.895568   -0.008221   23.079835    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.864475    3.710782    9.962758    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.591976    5.541691   11.280182    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.202041    5.558211   11.310184    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.277822    3.707697   10.093271    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.277595    3.695861   12.630222    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.203472    5.539712   13.923294    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.585302    5.549330   13.921336    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.891979    3.696489   12.570906    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.893008    3.701406   15.220839    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.586757    5.551594   16.543688    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.203073    5.549574   16.542388    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277652    3.699826   15.228727    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.278347    3.700871   17.844615    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.202226    5.552299   19.162667    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.587282    5.550511   19.162081    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.896094    3.699332   17.846167    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.895034    3.689744   20.468648    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.581145    5.547784   21.761122    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.208363    5.548067   21.763035    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.277513    3.699240   20.468279    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.282403    3.692379   23.126419    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.204347    5.557399   24.312269    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.585207    5.556171   24.307688    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.895682    3.707975   23.099015    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.815902    1.857266   11.266864    ( 0.0000,  0.0000,  0.0000)
  49 Cu     5.512292   -0.007627   10.084231    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.516568    0.003856   12.630858    ( 0.0000,  0.0000,  0.0000)
  51 Cu     6.820227    1.852728   13.924166    ( 0.0000,  0.0000,  0.0000)
  52 Cu     6.819210    1.851175   16.547654    ( 0.0000,  0.0000,  0.0000)
  53 Cu     5.510471    0.001413   15.229784    ( 0.0000,  0.0000,  0.0000)
  54 Cu     5.510806    0.000434   17.848219    ( 0.0000,  0.0000,  0.0000)
  55 Cu     6.820027    1.852260   19.163515    ( 0.0000,  0.0000,  0.0000)
  56 Cu     6.820094    1.855667   21.761999    ( 0.0000,  0.0000,  0.0000)
  57 Cu     5.512423    0.002682   20.470960    ( 0.0000,  0.0000,  0.0000)
  58 Cu     5.506106    0.008663   23.111884    ( 0.0000,  0.0000,  0.0000)
  59 Cu     6.819522    1.843288   24.299220    ( 0.0000,  0.0000,  0.0000)
  60 Cu     6.814604    5.542052   11.281643    ( 0.0000,  0.0000,  0.0000)
  61 Cu     5.541587    3.708289    9.968467    ( 0.0000,  0.0000,  0.0000)
  62 Cu     5.513459    3.696217   12.572367    ( 0.0000,  0.0000,  0.0000)
  63 Cu     6.820366    5.548841   13.922651    ( 0.0000,  0.0000,  0.0000)
  64 Cu     6.819498    5.551245   16.541105    ( 0.0000,  0.0000,  0.0000)
  65 Cu     5.513131    3.699586   15.221299    ( 0.0000,  0.0000,  0.0000)
  66 Cu     5.509488    3.700623   17.846432    ( 0.0000,  0.0000,  0.0000)
  67 Cu     6.819828    5.550615   19.155631    ( 0.0000,  0.0000,  0.0000)
  68 Cu     6.819845    5.546713   21.765705    ( 0.0000,  0.0000,  0.0000)
  69 Cu     5.511227    3.699174   20.471342    ( 0.0000,  0.0000,  0.0000)
  70 Cu     5.505644    3.692016   23.130762    ( 0.0000,  0.0000,  0.0000)
  71 Cu     6.819911    5.559715   24.306944    ( 0.0000,  0.0000,  0.0000)
  72 Cl     2.887818    1.790073   26.301630    ( 0.0000,  0.0000,  0.0000)
  73 Cl     4.208862    3.653676    8.090793    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.851007   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:30:11 -5526.278782  -3.61
iter:   2 22:31:16 -5526.221566  -3.60  -2.77
iter:   3 22:32:20 -5526.198048c -4.36  -2.99
iter:   4 22:33:28 -5526.169248c -5.11  -3.06
iter:   5 22:34:34 -5526.167992c -5.01  -3.62
iter:   6 22:35:38 -5526.167815c -6.29  -4.06c
iter:   7 22:36:42 -5526.167778c -5.82  -4.17c
iter:   8 22:37:46 -5526.167772c -7.11  -4.29c
iter:   9 22:38:50 -5526.167762c -6.58  -4.38c
iter:  10 22:39:54 -5526.167734c -7.41c -4.45c

Converged after 10 iterations.

Dipole moment: (-70.519307, -0.454532, 0.002466) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3266654.431352)

Kinetic:       +512.871711
Potential:     -573.811775
External:        +0.000000
XC:            -5463.931395
Entropy (-ST):   -0.745432
Local:           -0.923559
--------------------------
Free energy:   -5526.540450
Extrapolated:  -5526.167734

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   401      0.45549    1.47421
  0   402      0.52291    1.17653
  0   403      0.64812    0.58004
  0   404      0.67980    0.45864

  1   401      0.22693    1.92998
  1   402      0.24032    1.92035
  1   403      0.38539    1.69933
  1   404      0.42572    1.58126


Fermi level: 0.55859

No gap

Forces in eV/Ang:
  0 Cu   -0.00069   -0.00305   -0.00643
  1 Cu   -0.00118   -0.00456    0.01343
  2 Cu    0.00013    0.00107    0.00796
  3 Cu    0.00039    0.00068   -0.01517
  4 Cu    0.00034   -0.00934    0.00165
  5 Cu    0.00055   -0.00174   -0.00404
  6 Cu   -0.00029    0.00233    0.00317
  7 Cu    0.00138   -0.00533   -0.00628
  8 Cu    0.00165   -0.00168   -0.00506
  9 Cu   -0.00096   -0.00130   -0.00036
 10 Cu    0.00097   -0.00266   -0.00546
 11 Cu   -0.00031   -0.00374    0.00513
 12 Cu    0.00034   -0.00176    0.00124
 13 Cu   -0.00205   -0.00087   -0.00336
 14 Cu    0.00262   -0.00225   -0.00136
 15 Cu    0.00129   -0.00225   -0.00254
 16 Cu    0.00090   -0.00331    0.00632
 17 Cu    0.00319   -0.00704   -0.00510
 18 Cu   -0.00282   -0.00577   -0.00580
 19 Cu    0.00276    0.00151   -0.00225
 20 Cu   -0.00088   -0.00361    0.00275
 21 Cu   -0.00935   -0.00128   -0.00498
 22 Cu    0.00969   -0.00142   -0.00512
 23 Cu    0.00017    0.00380    0.01381
 24 Cu    0.00823    0.00011    0.00169
 25 Cu   -0.00099    0.00255   -0.00584
 26 Cu   -0.00001   -0.00481   -0.01697
 27 Cu    0.00038    0.00216   -0.00230
 28 Cu    0.00068    0.00938   -0.01080
 29 Cu   -0.00062    0.00302   -0.00930
 30 Cu    0.00362   -0.00181   -0.00180
 31 Cu    0.00239    0.00613    0.00351
 32 Cu    0.00200    0.00088    0.00038
 33 Cu    0.00131    0.00080   -0.00109
 34 Cu   -0.00101    0.00181   -0.00050
 35 Cu    0.00032    0.00373   -0.00957
 36 Cu    0.00016    0.00224   -0.00492
 37 Cu   -0.00160    0.00122    0.00191
 38 Cu    0.00154    0.00259    0.00145
 39 Cu   -0.00098    0.00278    0.00248
 40 Cu   -0.00038    0.00121    0.00204
 41 Cu    0.00130    0.00562    0.00471
 42 Cu   -0.00134    0.00443    0.00397
 43 Cu    0.00038   -0.00311   -0.00543
 44 Cu   -0.00107    0.00421   -0.01414
 45 Cu    0.00066    0.00292    0.00350
 46 Cu   -0.00066    0.00302    0.00447
 47 Cu    0.00005   -0.00084   -0.00986
 48 Cu    0.00170   -0.00395    0.01226
 49 Cu    0.00164   -0.00312   -0.00726
 50 Cu   -0.00084   -0.00662   -0.00677
 51 Cu   -0.00006    0.00278    0.00179
 52 Cu    0.00020   -0.00201    0.00245
 53 Cu   -0.00111   -0.00306   -0.00441
 54 Cu   -0.00127   -0.00105   -0.00157
 55 Cu   -0.00021   -0.00361    0.00720
 56 Cu   -0.00027   -0.00945    0.00779
 57 Cu   -0.00323    0.00131   -0.00176
 58 Cu    0.00054   -0.00370    0.00315
 59 Cu   -0.00019   -0.00314   -0.00029
 60 Cu    0.00188    0.00233   -0.00552
 61 Cu   -0.00718    0.00039    0.00213
 62 Cu   -0.00234    0.00742    0.00259
 63 Cu   -0.00275   -0.00214   -0.00151
 64 Cu    0.00004    0.00148   -0.00441
 65 Cu   -0.00202    0.00216   -0.00152
 66 Cu    0.00127    0.00151   -0.00238
 67 Cu    0.00042    0.00346   -0.00921
 68 Cu   -0.00007    0.00812   -0.00587
 69 Cu    0.00044   -0.00272   -0.00667
 70 Cu    0.00116    0.00468   -0.01515
 71 Cu    0.00002   -0.00116    0.01456
 72 Cl   -0.00113    0.00416    0.02061
 73 Cl    0.00201    0.00821   -0.00880

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    43.593    43.592   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    223.941   223.941   2.0% ||
Hamiltonian:                                80.317     0.131   0.0% |
 Atomic:                                     4.272     1.763   0.0% |
  XC Correction:                             2.509     2.509   0.0% |
 Calculate atomic Hamiltonians:             19.647    19.647   0.2% |
 Communicate:                                1.601     1.601   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.059     0.059   0.0% |
 XC 3D grid:                                54.606     9.074   0.1% |
  VdW-DF integral:                          45.533     1.169   0.0% |
   Convolution:                              2.480     2.480   0.0% |
   FFT:                                      1.373     1.373   0.0% |
   gather:                                  15.130    15.130   0.1% |
   hmm1:                                     0.743     0.743   0.0% |
   hmm2:                                     1.995     1.995   0.0% |
   iFFT:                                     1.410     1.410   0.0% |
   potential:                               15.961     0.142   0.0% |
    collect:                                 2.338     2.338   0.0% |
    p1:                                      7.374     7.374   0.1% |
    p2:                                      2.639     2.639   0.0% |
    sum:                                     3.469     3.469   0.0% |
   splines:                                  5.272     5.272   0.0% |
LCAO initialization:                       315.451     0.597   0.0% |
 LCAO eigensolver:                          16.216     0.002   0.0% |
  Blacs Orbital Layouts:                     0.943     0.001   0.0% |
   General diagonalize:                      0.930     0.930   0.0% |
   Redistribute coefs:                       0.008     0.008   0.0% |
   Send coefs to domains:                    0.004     0.004   0.0% |
  Calculate projections:                     0.011     0.011   0.0% |
  Distribute overlap matrix:                14.960     0.001   0.0% |
   Scalapack redistribute:                   0.016     0.016   0.0% |
   blocked summation:                       14.943    14.943   0.1% |
  Potential matrix:                          0.158     0.158   0.0% |
  SparseAtomicCorrection:                    0.016     0.016   0.0% |
  Sum over cells:                            0.125     0.125   0.0% |
 LCAO to grid:                             295.419   295.419   2.6% ||
 Set positions (LCAO WFS):                   3.219     0.020   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.013     0.013   0.0% |
  ST tci:                                    0.580     0.580   0.0% |
  Scalapack redistribute:                    0.034     0.034   0.0% |
  blocked summation:                         2.361     2.361   0.0% |
  mktci:                                     0.206     0.206   0.0% |
PWDescriptor:                                0.838     0.838   0.0% |
Redistribute:                                0.009     0.009   0.0% |
SCF-cycle:                               10722.407   484.996   4.2% |-|
 Davidson:                                8254.503  2316.982  20.2% |-------|
  Apply H:                                 688.391   677.409   5.9% |-|
   HMM T:                                   10.981    10.981   0.1% |
  Subspace diag:                          1316.388     0.031   0.0% |
   calc_h_matrix:                          906.038   249.507   2.2% ||
    Apply H:                               656.531   645.224   5.6% |-|
     HMM T:                                 11.307    11.307   0.1% |
   diagonalize:                             46.884    46.884   0.4% |
   rotate_psi:                             363.435   363.435   3.2% ||
  calc. matrices:                         2950.677  1624.491  14.2% |-----|
   Apply H:                               1326.186  1304.892  11.4% |----|
    HMM T:                                  21.294    21.294   0.2% |
  diagonalize:                             288.962   288.962   2.5% ||
  rotate_psi:                              693.103   693.103   6.0% |-|
 Density:                                  749.228     0.007   0.0% |
  Atomic density matrices:                   3.142     3.142   0.0% |
  Mix:                                     367.291   367.291   3.2% ||
  Multipole moments:                         0.178     0.178   0.0% |
  Pseudo density:                          378.611   378.603   3.3% ||
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                             1183.576     2.241   0.0% |
  Atomic:                                   63.763    20.089   0.2% |
   XC Correction:                           43.674    43.674   0.4% |
  Calculate atomic Hamiltonians:           321.585   321.585   2.8% ||
  Communicate:                              27.428    27.428   0.2% |
  Poisson:                                   0.774     0.774   0.0% |
  XC 3D grid:                              767.785   118.999   1.0% |
   VdW-DF integral:                        648.786    19.860   0.2% |
    Convolution:                            41.657    41.657   0.4% |
    FFT:                                    22.859    22.859   0.2% |
    gather:                                235.028   235.028   2.0% ||
    hmm1:                                   11.947    11.947   0.1% |
    hmm2:                                   32.127    32.127   0.3% |
    iFFT:                                   24.091    24.091   0.2% |
    potential:                             261.217     2.378   0.0% |
     collect:                               38.320    38.320   0.3% |
     p1:                                   130.864   130.864   1.1% |
     p2:                                    45.395    45.395   0.4% |
     sum:                                   44.259    44.259   0.4% |
    splines:                                 0.001     0.001   0.0% |
 Orthonormalize:                            50.104     0.003   0.0% |
  calc_s_matrix:                             6.402     6.402   0.1% |
  inverse-cholesky:                          2.250     2.250   0.0% |
  projections:                              31.552    31.552   0.3% |
  rotate_psi_s:                              9.897     9.897   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      92.795    92.795   0.8% |
-------------------------------------------------------------------
Total:                                             11479.352 100.0%

Memory usage: 1.49 GiB
Date: Wed Oct 12 22:40:17 2022
