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

User:   thorkong@node029.cluster
Date:   Sun Oct  9 06:20:27 2022
Arch:   x86_64
Pid:    26586
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: -2606927.690960

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): 63070, 63184
  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*48*175 grid
  Fine grid: 90*96*350 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*96*350 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: 253.57 MiB
  Calculator: 920.59 MiB
    Density: 47.05 MiB
      Arrays: 18.85 MiB
      Localized functions: 20.94 MiB
      Mixer: 7.25 MiB
    Hamiltonian: 12.84 MiB
      Arrays: 12.33 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.51 MiB
    Wavefunctions: 860.70 MiB
      Arrays psit_nG: 404.93 MiB
      Eigensolver: 436.68 MiB
      Projections: 1.85 MiB
      Projectors: 2.41 MiB
      PW-descriptor: 14.84 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: 68
Number of atomic orbitals: 992
Number of bands in calculation: 420
Number of valence electrons: 692
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                       
                                       
                                       
                                       
                                       
                         Cl            
                                       
                             Cl        
             CCl                       
                    Cl                 
                          Cl           
            Cu    Cu    Cu             
          Cl    CCu   CCu   Cu         
                                       
         Cu   CCu    Cu    Cu          
            CCu   CCu   CCu            
                                       
          Cu    CCu   CCu   Cu         
         Cu   CCu   CCu    Cu          
                                       
            CCu   CCu   CCu            
          Cu    Cu    CCu   Cu         
                                       
         Cu   CCu   CCu    Cu          
             Cu    Cu    Cu            
           Cl                          
                 Cl                    
                       CCl             
        Cl                             
                                       
            Cl                         
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.915259    1.811957    9.883280    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.598896    0.516338   11.825672    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.198646    0.525081   11.811870    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.891876    1.824877   13.700260    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.583485    0.534492   15.545603    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.190275    0.530177   15.552179    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.906630    1.853415   17.407589    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.572780    0.562735   19.219187    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.170336    0.557380   19.317564    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.587303    3.108318   11.857895    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.584557    3.155974   15.546361    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.601021    3.196680   19.234516    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.158673    1.796897   10.018929    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.812261    0.525766   11.868124    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.122735    1.834596   13.707458    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.800709    0.536854   15.545657    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.137516    1.862782   17.378064    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.843053    0.580140   19.190568    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.554424    1.843671    9.973019    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.496543    4.445988    9.980142    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.184561    3.120512   11.829326    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.805278    3.131165   11.844379    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.494946    1.836031   13.696282    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.496310    4.447814   13.695899    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.194046    3.157679   15.543291    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.804893    3.154738   15.547755    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.488296    1.853366   17.400760    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.506400    4.485187   17.408475    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.193409    3.160998   19.258736    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.858085    3.169182   19.194286    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.833036    4.436102   10.042860    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.848613    7.025561   10.048771    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.553486    5.741821   11.860378    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.202059    5.752167   11.838746    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.885605    4.450651   13.690902    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.890095    7.068785   13.693595    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.567828    5.770633   15.531001    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.195845    5.769640   15.542958    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.884264    4.473289   17.393727    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.878009    7.079508   17.370554    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.532754    5.805347   19.221171    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.135648    5.760969   19.261177    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.088273    4.405744   10.005609    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.118811    7.041645   10.020291    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.783929    5.751880   11.831860    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.105858    4.448710   13.691605    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.107683    7.070722   13.693098    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.799535    5.780808   15.538646    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.104102    4.496441   17.380297    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.092544    7.089289   17.414640    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.775387    5.792866   19.353930    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.520335    7.049803    9.924058    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.501041    7.075368   13.686949    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.492979    7.081517   17.427115    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.642738    3.731524   21.628230    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.050880    3.855057    7.612030    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.402586   -0.830588   21.651828    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.282328    8.416397    7.584298    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.366226    4.692131   21.695506    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.329001    2.889285    7.542960    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.313029   -0.043217    7.643657    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.382773    7.619836   21.587063    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.391664    1.938616   21.607044    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.300132    5.649574    7.635008    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.111949    5.785205    6.019792    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.593609    1.779521   23.217673    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.270660    5.550491   23.691726    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.409433    2.050343    5.551330    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:27:01 -5284.979354
iter:   2 06:28:09 -4887.436682  +1.35  -0.63
iter:   3 06:29:09 -4722.528326  +0.84  -0.76
iter:   4 06:30:09 -4612.062735  -0.35  -1.09
iter:   5 06:31:11 -4606.611547  -1.24  -1.36
iter:   6 06:32:06 -4590.264269  -1.97  -1.25
iter:   7 06:33:06 -4589.671333  -2.73  -1.47
iter:   8 06:34:06 -4588.348585  -3.01  -1.47
iter:   9 06:35:06 -4588.893458  -2.07  -1.51
iter:  10 06:36:03 -4591.466013  -2.55  -1.56
iter:  11 06:37:32 -4587.251490  -3.56  -1.47
iter:  12 06:38:45 -4587.603195  -2.82  -1.65
iter:  13 06:39:47 -4589.375514  -3.69  -1.66
iter:  14 06:40:50 -4586.893595  -2.91  -1.59
iter:  15 06:42:17 -4585.763874  -3.43  -1.67
iter:  16 06:43:39 -4585.404620  -3.17  -1.81
iter:  17 06:44:42 -4585.625927  -3.95  -1.89
iter:  18 06:45:41 -4585.342592c -2.87  -1.88
iter:  19 06:46:36 -4585.272202  -3.79  -2.10
iter:  20 06:47:32 -4585.287869c -3.76  -2.17
iter:  21 06:48:28 -4585.341094c -4.24  -2.23
iter:  22 06:49:24 -4585.335338c -4.15  -2.20
iter:  23 06:50:19 -4585.180632c -4.39  -2.21
iter:  24 06:51:15 -4585.177694c -4.17  -2.41
iter:  25 06:52:12 -4585.158708c -5.07  -2.43
iter:  26 06:53:09 -4585.163294c -3.79  -2.52
iter:  27 06:54:07 -4585.146534c -4.90  -2.65
iter:  28 06:55:09 -4585.156304c -5.02  -2.73
iter:  29 06:56:10 -4585.147935c -5.03  -2.91
iter:  30 06:57:14 -4585.151957c -5.37  -3.01
iter:  31 06:58:18 -4585.147600c -4.81  -3.03
iter:  32 06:59:31 -4585.146936c -5.76  -3.07
iter:  33 07:00:35 -4585.142971c -5.89  -3.40
iter:  34 07:01:37 -4585.144800c -6.15  -3.53
iter:  35 07:02:40 -4585.142804c -5.81  -3.52
iter:  36 07:03:59 -4585.141872c -6.31  -3.66
iter:  37 07:05:00 -4585.141974c -6.67  -3.74
iter:  38 07:06:12 -4585.141267c -6.50  -3.80
iter:  39 07:07:19 -4585.141470c -6.56  -3.73
iter:  40 07:08:32 -4585.142846c -6.80  -3.93
iter:  41 07:09:39 -4585.141795c -7.24  -3.92
iter:  42 07:10:42 -4585.142315c -7.27  -4.05c
iter:  43 07:11:38 -4585.141984c -7.10  -4.01c
iter:  44 07:12:34 -4585.141928c -6.87  -4.25c
iter:  45 07:13:36 -4585.141863c -7.24  -4.05c
iter:  46 07:14:42 -4585.141916c -7.90c -4.24c

Converged after 46 iterations.

Dipole moment: (-13.742371, -12.981928, -0.000022) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +428.592192
Potential:     -473.236759
External:        +0.000000
XC:            -4538.874746
Entropy (-ST):   -1.727441
Local:           -0.758882
--------------------------
Free energy:   -4586.005636
Extrapolated:  -4585.141916

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -1.24724    1.56335
  0   345     -1.23839    1.53242
  0   346     -1.21822    1.45633
  0   347     -1.19295    1.35077

  1   344     -1.22843    1.49580
  1   345     -1.17957    1.29078
  1   346     -1.16259    1.21126
  1   347     -1.11387    0.97092


Fermi level: -1.11969

No gap

Forces in eV/Ang:
  0 Cu    0.11189    0.03067   -0.38455
  1 Cu    0.00410    0.02999   -0.10563
  2 Cu   -0.01931   -0.00513   -0.09456
  3 Cu    0.00590    0.00928    0.04170
  4 Cu   -0.00539    0.00319   -0.00771
  5 Cu    0.00518    0.01038   -0.03306
  6 Cu   -0.00673   -0.01922    0.15443
  7 Cu    0.01880   -0.03735    0.97005
  8 Cu    0.26412   -0.16336    0.56592
  9 Cu   -0.01330    0.00720   -0.16668
 10 Cu   -0.01053    0.00342   -0.06141
 11 Cu   -0.07095   -0.05184    0.93742
 12 Cu   -0.10566    0.12840   -0.95027
 13 Cu    0.01034   -0.02107   -0.16340
 14 Cu   -0.00549   -0.01128    0.02474
 15 Cu    0.00483   -0.01168   -0.03474
 16 Cu   -0.02345   -0.00334    0.09537
 17 Cu   -0.25839   -0.18666    1.00778
 18 Cu   -0.08786   -0.22190   -0.85824
 19 Cu   -0.28009   -0.11249   -0.67805
 20 Cu    0.02987   -0.00978   -0.12270
 21 Cu   -0.01442    0.01283   -0.11371
 22 Cu    0.00958    0.01063    0.01864
 23 Cu   -0.00059    0.00967    0.01480
 24 Cu    0.00111   -0.01007   -0.01536
 25 Cu    0.00487    0.00662   -0.01067
 26 Cu    0.02093    0.00048    0.10736
 27 Cu   -0.03031    0.00931    0.12313
 28 Cu    0.28077    0.10708    0.68520
 29 Cu   -0.25055    0.10033    1.01681
 30 Cu    0.24091   -0.09994   -1.01534
 31 Cu    0.26165    0.17905   -1.00638
 32 Cu    0.02352    0.00479   -0.09569
 33 Cu   -0.02105   -0.00155   -0.10838
 34 Cu   -0.00389   -0.00694    0.00966
 35 Cu   -0.00554    0.01073    0.03288
 36 Cu    0.00585    0.01116   -0.02571
 37 Cu   -0.00953   -0.01078   -0.02208
 38 Cu    0.01501   -0.01197    0.11358
 39 Cu   -0.01039    0.01929    0.16128
 40 Cu    0.09670   -0.11571    0.94803
 41 Cu    0.09694    0.22932    0.86570
 42 Cu    0.08144    0.06122   -0.93910
 43 Cu   -0.02611    0.03793   -0.97226
 44 Cu    0.00778    0.01770   -0.15516
 45 Cu    0.01066   -0.00218    0.06161
 46 Cu    0.00508   -0.00272    0.00615
 47 Cu   -0.00694   -0.00949   -0.04177
 48 Cu    0.01171   -0.00672    0.16810
 49 Cu   -0.00429   -0.03077    0.10286
 50 Cu   -0.10900   -0.02284    0.38954
 51 Cu   -0.26175    0.15876   -0.58352
 52 Cu   -0.00527   -0.01081    0.03142
 53 Cu    0.01907    0.00370    0.09277
 54 Cl    0.03216   -0.12114   -1.55631
 55 Cl   -0.03065    0.12170    1.55957
 56 Cl   -0.11562    0.03588   -1.60069
 57 Cl    0.12086   -0.03811    1.60571
 58 Cl   -0.12673    0.09971   -1.62364
 59 Cl    0.12776   -0.10717    1.62394
 60 Cl    0.01512   -0.05131    1.68667
 61 Cl   -0.02094    0.05350   -1.69922
 62 Cl    0.16920   -0.04224   -1.54812
 63 Cl   -0.17240    0.03793    1.55246
 64 Cl    0.00856    0.02569    0.10216
 65 Cl   -0.00624   -0.02740   -0.10045
 66 Cl    0.01494    0.02120   -0.07696
 67 Cl   -0.01701   -0.02248    0.07865

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                         Cl            
                                       
                             Cl        
              Cl                       
             Cl     Cl                 
                        CuCl           
            Cu    Cu                   
          Cl    CCu   CCu   Cu         
                                       
         Cu   CCu    Cu    Cu          
            CCu   CCu   CCu            
                                       
          Cu    CCu   CCu   Cu         
         Cu   CCu   CCu    Cu          
                                       
            CCu   CCu   CCu            
          Cu    Cu    CCu   Cu         
                                       
         Cu   CCu   CCu    Cu          
                   Cu    Cu            
           ClCu                        
                 Cl     Cl             
                       Cl              
        Cl                             
                                       
            Cl                         
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.926448    1.815024    9.844825    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.599306    0.519337   11.815109    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.196715    0.524568   11.802414    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.892466    1.825805   13.704430    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.582946    0.534811   15.544832    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.190793    0.531215   15.548873    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.905957    1.851493   17.423032    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.574660    0.559000   19.316192    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.196748    0.541044   19.374156    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.585973    3.109038   11.841227    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.583504    3.156316   15.540220    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.593926    3.191496   19.328258    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.148107    1.809737    9.923902    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.813295    0.523659   11.851784    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.122186    1.833468   13.709932    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.801192    0.535686   15.542183    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.135171    1.862448   17.387601    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.817214    0.561474   19.291346    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.545638    1.821481    9.887195    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.468534    4.434739    9.912337    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.187548    3.119534   11.817056    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.803836    3.132448   11.833008    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.495904    1.837094   13.698146    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.496251    4.448781   13.697379    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.194157    3.156672   15.541755    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.805380    3.155400   15.546688    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.490389    1.853414   17.411496    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.503369    4.486118   17.420788    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.221486    3.171706   19.327256    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.833030    3.179215   19.295967    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.857127    4.426108    9.941326    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.874778    7.043466    9.948133    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.555838    5.742300   11.850809    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.199954    5.752012   11.827908    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.885216    4.449957   13.691868    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.889541    7.069858   13.696883    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.568413    5.771749   15.528430    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.194892    5.768562   15.540750    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.885765    4.472092   17.405085    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.876970    7.081437   17.386682    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.542424    5.793776   19.315974    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.145342    5.783901   19.347747    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.096417    4.411866    9.911699    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.116200    7.045438    9.923065    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.784707    5.753650   11.816344    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.106924    4.448492   13.697766    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.108191    7.070450   13.693713    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.798841    5.779859   15.534469    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.105273    4.495769   17.397107    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.092115    7.086212   17.424926    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.764487    5.790582   19.392884    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.494160    7.065679    9.865706    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.500514    7.074287   13.690091    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.494886    7.081887   17.436392    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.645954    3.719410   21.472599    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.047815    3.867227    7.767987    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.391024   -0.827000   21.491759    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.294414    8.412586    7.744869    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.353553    4.702102   21.533142    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.341777    2.878568    7.705354    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.314541   -0.048348    7.812324    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.380679    7.625186   21.417141    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.408584    1.934392   21.452232    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.282892    5.653367    7.790254    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.112805    5.787774    6.030008    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.592985    1.776781   23.207628    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.272154    5.552611   23.684030    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.407732    2.048095    5.559195    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:16:36 -4735.206510  -0.65
iter:   2 07:17:42 -4730.058803  +0.20  -0.93
iter:   3 07:19:04 -4616.519906  -0.45  -1.15
iter:   4 07:20:04 -4607.332590  -2.03  -1.55
iter:   5 07:21:02 -4607.657601  -1.94  -1.69
iter:   6 07:22:02 -4600.375768  -2.07  -1.66
iter:   7 07:23:07 -4636.110510  -1.36  -1.73
iter:   8 07:24:09 -4591.944146  -1.95  -1.24
iter:   9 07:25:25 -4591.031859  -3.41  -1.95
iter:  10 07:26:25 -4593.906049  -2.81  -2.05
iter:  11 07:27:25 -4593.826294  -3.40  -1.64
iter:  12 07:28:42 -4592.600749  -4.33  -1.68
iter:  13 07:29:40 -4597.200112  -3.56  -1.76
iter:  14 07:30:39 -4592.141675  -3.51  -1.56
iter:  15 07:31:38 -4599.277120  -2.73  -1.81
iter:  16 07:32:45 -4589.927002  -2.69  -1.59
iter:  17 07:33:52 -4590.213093  -3.33  -2.23
iter:  18 07:34:51 -4589.825343  -4.46  -2.07
iter:  19 07:35:51 -4589.487757  -4.52  -2.15
iter:  20 07:36:56 -4589.481179c -3.97  -2.37
iter:  21 07:38:06 -4589.400946c -5.19  -2.25
iter:  22 07:39:21 -4589.423520c -4.74  -2.43
iter:  23 07:40:36 -4589.447929c -4.61  -2.52
iter:  24 07:41:48 -4589.449486c -4.75  -2.37
iter:  25 07:43:05 -4589.381290c -4.60  -2.39
iter:  26 07:44:41 -4589.353826c -4.21  -2.53
iter:  27 07:46:02 -4589.345635c -5.69  -2.71
iter:  28 07:47:05 -4589.344453c -4.35  -2.78
iter:  29 07:48:20 -4589.327040c -5.38  -3.03
iter:  30 07:49:31 -4589.342984c -5.54  -3.03
iter:  31 07:50:31 -4589.332609c -6.24  -3.11
iter:  32 07:51:27 -4589.339826c -5.21  -3.11
iter:  33 07:52:22 -4589.337486c -5.88  -3.32
iter:  34 07:53:19 -4589.340270c -5.77  -3.37
iter:  35 07:54:18 -4589.336727c -6.04  -3.46
iter:  36 07:55:23 -4589.336062c -6.12  -3.35
iter:  37 07:56:45 -4589.335218c -6.36  -3.60
iter:  38 07:58:11 -4589.336723c -7.22  -3.57
iter:  39 07:59:11 -4589.335274c -7.21  -3.85
iter:  40 08:00:18 -4589.335309c -6.90  -3.95
iter:  41 08:01:22 -4589.336238c -7.03  -4.04c
iter:  42 08:02:21 -4589.334864c -7.67c -4.00c

Converged after 42 iterations.

Dipole moment: (-12.893966, -12.801866, 0.000356) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +426.411389
Potential:     -472.250530
External:        +0.000000
XC:            -4541.861732
Entropy (-ST):   -1.552952
Local:           -0.857515
--------------------------
Free energy:   -4590.111340
Extrapolated:  -4589.334864

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -1.26776    1.61404
  0   345     -1.25151    1.56088
  0   346     -1.24990    1.55535
  0   347     -1.22707    1.47144

  1   344     -1.26413    1.60262
  1   345     -1.21297    1.41483
  1   346     -1.19300    1.32888
  1   347     -1.15146    1.13308


Fermi level: -1.12468

No gap

Forces in eV/Ang:
  0 Cu    0.08032    0.03899   -0.33064
  1 Cu   -0.07516    0.05744   -0.19495
  2 Cu    0.04002   -0.04749   -0.18251
  3 Cu   -0.00043    0.00413   -0.03778
  4 Cu   -0.00598    0.00148    0.04832
  5 Cu    0.00908   -0.00230    0.03260
  6 Cu   -0.01146   -0.00715    0.30675
  7 Cu    0.03075    0.01908    0.85136
  8 Cu    0.13086   -0.09815    0.47322
  9 Cu   -0.01431    0.04704   -0.27653
 10 Cu   -0.00318    0.00259    0.03388
 11 Cu   -0.02973   -0.05134    0.82446
 12 Cu   -0.06152    0.14154   -0.80484
 13 Cu    0.02311   -0.02767   -0.28155
 14 Cu   -0.00462   -0.00051   -0.04640
 15 Cu    0.00040   -0.00624    0.03863
 16 Cu   -0.06103   -0.01075    0.34764
 17 Cu   -0.09015   -0.08450    0.74410
 18 Cu   -0.04814   -0.17764   -0.76108
 19 Cu   -0.14340   -0.08749   -0.57308
 20 Cu    0.01401    0.00520   -0.18080
 21 Cu    0.00066    0.01374   -0.28883
 22 Cu    0.01105    0.00925   -0.04901
 23 Cu    0.00533    0.00160   -0.04449
 24 Cu   -0.00491   -0.00189    0.04474
 25 Cu    0.00389    0.00030    0.04722
 26 Cu    0.05526   -0.00143    0.21927
 27 Cu   -0.01571   -0.00490    0.18496
 28 Cu    0.14289    0.08305    0.57723
 29 Cu   -0.09345    0.04009    0.81134
 30 Cu    0.08880   -0.04107   -0.81173
 31 Cu    0.09516    0.08457   -0.74931
 32 Cu    0.06049    0.01324   -0.34512
 33 Cu   -0.05387    0.00148   -0.21786
 34 Cu   -0.00336   -0.00081   -0.04772
 35 Cu   -0.00067    0.00606   -0.04006
 36 Cu    0.00451    0.00016    0.04613
 37 Cu   -0.01117   -0.00946    0.04747
 38 Cu    0.00245   -0.01092    0.29266
 39 Cu   -0.02129    0.02584    0.28100
 40 Cu    0.05831   -0.13583    0.80257
 41 Cu    0.05223    0.17982    0.76248
 42 Cu    0.03456    0.05842   -0.82375
 43 Cu   -0.03522   -0.01544   -0.85388
 44 Cu    0.01096    0.00696   -0.30584
 45 Cu    0.00344   -0.00165   -0.03328
 46 Cu    0.00554   -0.00134   -0.04891
 47 Cu    0.00002   -0.00465    0.03794
 48 Cu    0.01235   -0.04757    0.28026
 49 Cu    0.07438   -0.05730    0.19151
 50 Cu   -0.07888   -0.03453    0.33548
 51 Cu   -0.13154    0.09747   -0.48782
 52 Cu   -0.00923    0.00203   -0.03366
 53 Cu   -0.04170    0.04575    0.18177
 54 Cl   -0.02227   -0.15444   -1.68896
 55 Cl    0.02232    0.15470    1.69195
 56 Cl   -0.04439    0.00092   -1.80626
 57 Cl    0.05135   -0.00231    1.81088
 58 Cl   -0.13971    0.15085   -1.80661
 59 Cl    0.14070   -0.15480    1.80595
 60 Cl    0.10443   -0.06930    1.74010
 61 Cl   -0.10747    0.06868   -1.74167
 62 Cl    0.19083   -0.05983   -1.76524
 63 Cl   -0.19617    0.04889    1.76612
 64 Cl   -0.00364    0.00660    0.00972
 65 Cl    0.00419   -0.00566   -0.00664
 66 Cl    0.00740   -0.00981   -0.00626
 67 Cl   -0.00852    0.01035    0.00824

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                         Cl            
                                       
                             Cl        
              Cl                       
             Cl     Cl                 
            Cu    Cu    Cu             
                          Cl           
          Cl    CCu   CCu   Cu         
                                       
         Cu   CCu    Cu    Cu          
            CCu   CCu   CCu            
                                       
          Cu    CCu   CCu   Cu         
         Cu   CCu   CCu    Cu          
                                       
            CCu   CCu   CCu            
          Cu    CCu   CCu   Cu         
                                       
         Cu   CCu   CCu    Cu          
           Cl                          
             Cu    Cu    Cu            
                 Cl     Cl             
                       Cl              
        Cl                             
                                       
            Cl                         
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.939610    1.818633    9.799590    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.599788    0.522864   11.802684    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.194444    0.523964   11.791290    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.893159    1.826896   13.709335    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.582312    0.535187   15.543926    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.191401    0.532435   15.544984    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.905165    1.849233   17.441198    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.576871    0.554607   19.430302    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.227817    0.521828   19.440728    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.584408    3.109884   11.821620    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.582265    3.156717   15.532997    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.585580    3.185397   19.438530    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.135678    1.824842    9.812119    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.814511    0.521181   11.832562    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.121540    1.832141   13.712842    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.801761    0.534313   15.538096    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.132412    1.862056   17.398819    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.786818    0.539517   19.409895    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.535302    1.795378    9.786236    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.435586    4.421506    9.832575    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.191061    3.118383   11.802622    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.802140    3.133958   11.819633    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.497030    1.838345   13.700338    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.496181    4.449919   13.699121    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.194287    3.155488   15.539948    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.805953    3.156179   15.545433    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.492851    1.853470   17.424126    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.499803    4.487213   17.435271    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.254514    3.184301   19.407858    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.803556    3.191016   19.415577    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.885465    4.414351    9.821888    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.905556    7.064528    9.829749    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.558605    5.742863   11.839552    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.197477    5.751830   11.815159    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.884759    4.449140   13.693005    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.888890    7.071120   13.700750    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.569102    5.773062   15.525405    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.193770    5.767293   15.538154    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.887530    4.470684   17.418447    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.875748    7.083705   17.405653    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.553799    5.780166   19.427495    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.156746    5.810877   19.449584    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.105996    4.419066    9.801229    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.113130    7.049901    9.808695    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.785621    5.755732   11.798093    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.108178    4.448235   13.705013    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.108789    7.070130   13.694435    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.798024    5.778742   15.529556    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.106651    4.494978   17.416882    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.091610    7.082592   17.437026    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.751664    5.787896   19.438708    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.463368    7.084355    9.797064    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.499894    7.073016   13.693786    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.497130    7.082323   17.447305    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.649738    3.705159   21.289525    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.044210    3.881543    7.951446    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.377423   -0.822779   21.303465    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.308631    8.408103    7.933755    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.338645    4.713831   21.342147    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.356807    2.865961    7.896385    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.316320   -0.054385    8.010734    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.378216    7.631479   21.217255    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.428488    1.929423   21.270122    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.262612    5.657829    7.972875    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.113811    5.790795    6.042027    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.592250    1.773557   23.195812    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.273911    5.555105   23.674976    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.405731    2.045450    5.568447    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:04:02 -4791.108170  -0.40
iter:   2 08:05:15 -4757.709332  +0.39  -0.87
iter:   3 08:06:29 -4636.753429  -0.14  -1.09
iter:   4 08:07:31 -4633.029646  -1.62  -1.41
iter:   5 08:08:32 -4607.993530  -1.95  -1.46
iter:   6 08:09:40 -4603.426851  -2.13  -1.69
iter:   7 08:10:50 -4618.528392  -1.31  -1.77
iter:   8 08:12:01 -4600.303889  -2.49  -1.41
iter:   9 08:13:07 -4609.354998  -1.96  -1.83
iter:  10 08:14:17 -4602.436771  -2.04  -1.56
iter:  11 08:15:38 -4596.537692  -2.72  -1.74
iter:  12 08:17:15 -4595.213688  -3.43  -1.96
iter:  13 08:18:28 -4593.801180  -2.83  -2.02
iter:  14 08:19:41 -4594.090079  -2.94  -1.95
iter:  15 08:20:42 -4593.390235  -3.32  -1.95
iter:  16 08:21:40 -4593.205546  -4.09  -2.21
iter:  17 08:22:38 -4593.178837c -4.83  -2.28
iter:  18 08:23:36 -4593.206443c -4.14  -2.30
iter:  19 08:24:59 -4592.988282c -4.40  -2.22
iter:  20 08:26:24 -4593.027383c -4.39  -2.36
iter:  21 08:27:23 -4593.059035c -3.98  -2.34
iter:  22 08:28:28 -4592.966178c -4.38  -2.28
iter:  23 08:29:29 -4592.897562c -5.19  -2.49
iter:  24 08:30:32 -4592.903799c -4.24  -2.59
iter:  25 08:31:38 -4592.897247c -5.09  -2.51
iter:  26 08:33:10 -4592.884885c -5.38  -2.61
iter:  27 08:34:43 -4592.851960c -3.76  -2.67
iter:  28 08:36:02 -4592.851005c -5.07  -2.81
iter:  29 08:37:03 -4592.892178c -5.03  -2.88
iter:  30 08:37:59 -4592.852976c -5.05  -2.85
iter:  31 08:38:55 -4592.866400c -5.29  -2.99
iter:  32 08:39:50 -4592.859198c -5.20  -2.94
iter:  33 08:40:46 -4592.868300c -5.53  -3.15
iter:  34 08:41:44 -4592.872838c -5.80  -3.18
iter:  35 08:42:43 -4592.862524c -6.32  -3.11
iter:  36 08:43:44 -4592.866862c -6.50  -3.40
iter:  37 08:44:45 -4592.863612c -6.10  -3.40
iter:  38 08:45:48 -4592.863423c -6.16  -3.50
iter:  39 08:46:47 -4592.863851c -6.79  -3.61
iter:  40 08:47:50 -4592.862765c -6.49  -3.63
iter:  41 08:48:47 -4592.861280c -6.48  -3.68
iter:  42 08:49:47 -4592.865819c -6.73  -3.58
iter:  43 08:50:49 -4592.862120c -6.62  -3.73
iter:  44 08:51:45 -4592.863898c -7.46c -3.81
iter:  45 08:52:57 -4592.863334c -7.08  -3.85
iter:  46 08:53:56 -4592.863132c -7.00  -3.87
iter:  47 08:54:59 -4592.862963c -7.49c -3.97
iter:  48 08:55:56 -4592.863268c -7.95c -4.00c

Converged after 48 iterations.

Dipole moment: (-11.856183, -12.595156, 0.001243) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +457.633319
Potential:     -497.750796
External:        +0.000000
XC:            -4550.923845
Entropy (-ST):   -1.386962
Local:           -1.128465
--------------------------
Free energy:   -4593.556749
Extrapolated:  -4592.863268

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -1.19438    1.65977
  0   345     -1.19295    1.65573
  0   346     -1.16814    1.57920
  0   347     -1.13035    1.44003

  1   344     -1.17178    1.59116
  1   345     -1.15559    1.53596
  1   346     -1.12082    1.40081
  1   347     -1.06805    1.15940


Fermi level: -1.03589

No gap

Forces in eV/Ang:
  0 Cu   -0.00424    0.08438   -0.04663
  1 Cu   -0.13139    0.07668   -0.25132
  2 Cu    0.08583   -0.07813   -0.24420
  3 Cu   -0.00560    0.00124   -0.13491
  4 Cu   -0.00453   -0.00163    0.12001
  5 Cu    0.01296   -0.01357    0.11688
  6 Cu   -0.00745    0.00682    0.43115
  7 Cu    0.05950    0.12712    0.22878
  8 Cu   -0.18397    0.09821    0.05760
  9 Cu   -0.01252    0.07462   -0.35313
 10 Cu    0.00601   -0.00004    0.15060
 11 Cu    0.07937   -0.02710    0.22367
 12 Cu    0.13635   -0.02114   -0.02158
 13 Cu    0.02977   -0.02694   -0.36167
 14 Cu   -0.00441    0.01087   -0.13535
 15 Cu   -0.00645   -0.00107    0.13089
 16 Cu   -0.07563   -0.01259    0.52119
 17 Cu    0.51648    0.28897   -0.47865
 18 Cu    0.09344    0.01276   -0.16340
 19 Cu    0.20735    0.04599   -0.08573
 20 Cu   -0.00163    0.01759   -0.21597
 21 Cu    0.01242    0.01531   -0.41816
 22 Cu    0.01186    0.00485   -0.13345
 23 Cu    0.01026   -0.00718   -0.12042
 24 Cu   -0.00998    0.00667    0.12108
 25 Cu    0.00114   -0.00614    0.12153
 26 Cu    0.07444   -0.00338    0.30194
 27 Cu   -0.00107   -0.01693    0.22326
 28 Cu   -0.21259   -0.04941    0.09003
 29 Cu    0.43150   -0.11371   -0.17558
 30 Cu   -0.42008    0.11380    0.16493
 31 Cu   -0.50645   -0.26519    0.46822
 32 Cu    0.07494    0.01524   -0.51752
 33 Cu   -0.07171    0.00483   -0.29882
 34 Cu   -0.00147    0.00563   -0.12170
 35 Cu    0.00682    0.00158   -0.13228
 36 Cu    0.00405   -0.01116    0.13572
 37 Cu   -0.01211   -0.00497    0.13323
 38 Cu   -0.00758   -0.01097    0.42472
 39 Cu   -0.02635    0.02512    0.36424
 40 Cu   -0.11938    0.00268    0.05283
 41 Cu   -0.10190   -0.02645    0.14654
 42 Cu   -0.09024    0.02071   -0.20864
 43 Cu   -0.05497   -0.12559   -0.21854
 44 Cu    0.00548   -0.00633   -0.42950
 45 Cu   -0.00530    0.00051   -0.15004
 46 Cu    0.00349    0.00109   -0.11965
 47 Cu    0.00559   -0.00236    0.13418
 48 Cu    0.01016   -0.07562    0.35942
 49 Cu    0.13070   -0.07603    0.24549
 50 Cu    0.00298   -0.08723    0.05184
 51 Cu    0.18104   -0.09159   -0.06258
 52 Cu   -0.01285    0.01416   -0.11790
 53 Cu   -0.08877    0.07559    0.24378
 54 Cl   -0.27725    0.04937   -0.55379
 55 Cl    0.27389   -0.05223    0.56751
 56 Cl    0.17626   -0.02500   -1.03046
 57 Cl   -0.16579    0.03982    1.04141
 58 Cl    0.04518    0.02615   -0.97390
 59 Cl   -0.05651   -0.00972    0.94659
 60 Cl    0.46896    0.22529    0.30479
 61 Cl   -0.47817   -0.24052   -0.28779
 62 Cl    0.03599   -0.08128   -1.08929
 63 Cl   -0.03777    0.07798    1.07495
 64 Cl   -0.02045    0.00741    0.00405
 65 Cl    0.01952   -0.00603   -0.00478
 66 Cl    0.00846   -0.00686   -0.00052
 67 Cl   -0.00721    0.00821   -0.00157

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                        
                                        
                                        
                                        
                                        
                          Cl            
                                        
                              Cl        
               Cl                       
             Cl                         
            Cu    Cu Cl  Cu             
                           Cl           
          Cl    CCu    CCu   Cu         
         Cu                             
               Cu    CCu    Cu          
            CCu    Cu    CCu            
                                        
          Cu    CCu    CCu   Cu         
         Cu   CCu    CCu    Cu          
                                        
            CCu    Cu    CCu            
          Cu    CCu    Cu               
                             Cu         
         Cu   CCu    CCu    Cu          
           Cl                           
             Cu  Cl Cu    Cu            
                         Cl             
                       Cl               
        Cl                              
                                        
            Cl                          
                                        
                                        
                                        
                                        
                                        

Positions:
   0 Cu     1.946322    1.828399    9.770849    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.587874    0.531874   11.772689    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.201171    0.516399   11.762657    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.893015    1.827601   13.699482    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.581550    0.535238   15.554557    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.192931    0.531837   15.553714    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.904048    1.848644   17.490955    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.583578    0.564014   19.513100    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.227542    0.520555   19.482002    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.582404    3.117255   11.778314    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.582152    3.156931   15.543052    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.588430    3.179594   19.518783    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.141602    1.831037    9.749777    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.817926    0.517346   11.788673    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.120782    1.832432   13.701872    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.801469    0.533472   15.548018    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.123914    1.860677   17.453170    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.818268    0.554441   19.429537    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.538381    1.782469    9.716596    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.437014    4.418624    9.781575    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.192807    3.119392   11.774819    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.802375    3.136192   11.773665    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.498737    1.839470   13.689156    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.497094    4.449868   13.688902    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.193432    3.155466   15.550192    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.806368    3.156032   15.556016    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.501078    1.853187   17.458922    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.497779    4.486235   17.463778    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.252645    3.186523   19.459711    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.827629    3.186850   19.463876    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.861838    4.418550    9.772696    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.875242    7.051324    9.809230    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.567042    5.744579   11.785521    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.189495    5.752179   11.780588    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.884376    4.449221   13.682342    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.889170    7.071948   13.690580    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.569849    5.772736   15.536348    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.192043    5.766148   15.549097    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.887781    4.468908   17.465015    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.872647    7.087258   17.449645    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.548878    5.773067   19.492591    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.153459    5.822989   19.518135    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.102805    4.424872    9.722263    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.106378    7.040673    9.726705    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.786623    5.756270   11.748442    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.108365    4.448144   13.695021    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.109435    7.070059   13.683739    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.798101    5.777921   15.539337    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.108335    4.487544   17.460861    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.103449    7.073593   17.466306    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.745018    5.778363   19.468248    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.463523    7.085949    9.754211    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.498369    7.073641   13.684857    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.490115    7.089563   17.475785    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.626089    3.702040   21.139384    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.067643    3.884431    8.103066    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.386413   -0.822817   21.106335    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.300944    8.409373    8.132218    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.334783    4.722585   21.148801    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.359684    2.858255    8.087220    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.360734   -0.036767    8.146081    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.332578    7.612588   21.082687    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.442567    1.919209   21.070879    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.248164    5.667463    8.171064    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.112460    5.793113    6.048890    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.593662    1.771258   23.188990    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.275643    5.555816   23.670041    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.403982    2.044782    5.573296    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:57:45 -4793.039825  -0.25
iter:   2 08:58:49 -4706.305528  +0.19  -0.90
iter:   3 08:59:58 -4615.696302  -0.61  -1.22
iter:   4 09:00:56 -4608.918600  -2.28  -1.62
iter:   5 09:01:55 -4614.977640  -1.92  -1.75
iter:   6 09:03:07 -4604.297441  -1.58  -1.62
iter:   7 09:04:13 -4624.801302  -1.46  -1.79
iter:   8 09:05:10 -4596.401280  -1.94  -1.27
iter:   9 09:06:17 -4594.277468  -3.28  -1.99
iter:  10 09:07:37 -4594.297064  -4.51  -2.13
iter:  11 09:08:59 -4594.841163  -2.95  -2.13
iter:  12 09:10:00 -4594.725566  -3.79  -1.85
iter:  13 09:10:55 -4596.665025  -3.77  -1.81
iter:  14 09:11:53 -4594.287480  -2.88  -1.68
iter:  15 09:12:58 -4593.588673  -3.69  -2.08
iter:  16 09:13:58 -4593.332302  -4.07  -2.25
iter:  17 09:15:10 -4593.322169c -4.89  -2.29
iter:  18 09:16:19 -4593.018051c -3.57  -2.33
iter:  19 09:17:24 -4592.998390c -4.40  -2.34
iter:  20 09:18:47 -4593.036740c -4.08  -2.43
iter:  21 09:19:50 -4592.996197c -4.61  -2.49
iter:  22 09:20:51 -4593.040653c -4.46  -2.41
iter:  23 09:21:50 -4593.001576c -4.66  -2.55
iter:  24 09:22:49 -4593.001930c -4.82  -2.62
iter:  25 09:24:07 -4592.948626c -5.08  -2.53
iter:  26 09:25:03 -4592.936054c -4.05  -2.75
iter:  27 09:26:03 -4592.942547c -4.38  -2.57
iter:  28 09:27:02 -4592.954413c -5.39  -2.77
iter:  29 09:28:03 -4592.928190c -4.61  -2.84
iter:  30 09:28:57 -4592.914030c -5.42  -3.10
iter:  31 09:29:55 -4592.921885c -5.86  -3.12
iter:  32 09:30:55 -4592.922086c -5.97  -3.12
iter:  33 09:31:54 -4592.918963c -5.83  -3.26
iter:  34 09:32:51 -4592.924437c -5.95  -3.37
iter:  35 09:33:47 -4592.923966c -6.08  -3.42
iter:  36 09:34:47 -4592.922615c -6.68  -3.58
iter:  37 09:35:47 -4592.925399c -5.87  -3.51
iter:  38 09:36:47 -4592.925369c -6.49  -3.54
iter:  39 09:37:42 -4592.922944c -6.90  -3.76
iter:  40 09:38:42 -4592.925487c -7.36  -3.87
iter:  41 09:39:42 -4592.924928c -7.60c -3.81
iter:  42 09:40:42 -4592.925027c -7.76c -3.83
iter:  43 09:41:38 -4592.925136c -8.08c -3.86
iter:  44 09:42:37 -4592.923835c -8.10c -3.87
iter:  45 09:43:37 -4592.920068c -6.79  -3.89
iter:  46 09:44:37 -4592.925298c -6.95  -3.77
iter:  47 09:45:37 -4592.923867c -6.68  -3.87
iter:  48 09:46:33 -4592.923020c -7.41c -4.01c

Converged after 48 iterations.

Dipole moment: (-11.588742, -13.686173, 0.001914) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +516.585113
Potential:     -545.551922
External:        +0.000000
XC:            -4562.357359
Entropy (-ST):   -1.317300
Local:           -0.940202
--------------------------
Free energy:   -4593.581670
Extrapolated:  -4592.923020

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -1.09920    1.67659
  0   345     -1.09334    1.66039
  0   346     -1.07144    1.59413
  0   347     -1.01874    1.39739

  1   344     -1.07690    1.61150
  1   345     -1.06197    1.56263
  1   346     -1.01056    1.36238
  1   347     -0.97776    1.21236


Fermi level: -0.93464

No gap

Forces in eV/Ang:
  0 Cu   -0.09499    0.12774    0.24088
  1 Cu   -0.06937    0.06457   -0.17978
  2 Cu    0.06173   -0.05439   -0.16088
  3 Cu   -0.01228   -0.00258   -0.14666
  4 Cu   -0.01492    0.02269    0.14306
  5 Cu    0.00764   -0.00462    0.14903
  6 Cu    0.00979    0.02159    0.32877
  7 Cu    0.15059    0.18584   -1.02610
  8 Cu   -0.32854    0.32047   -0.44347
  9 Cu   -0.00441    0.05238   -0.23667
 10 Cu   -0.00070   -0.01276    0.19190
 11 Cu    0.39734    0.20581   -0.94229
 12 Cu    0.75168   -0.81281    1.54790
 13 Cu   -0.01011    0.00376   -0.23010
 14 Cu   -0.00850    0.02536   -0.14399
 15 Cu    0.00604    0.00909    0.14023
 16 Cu    0.01239    0.00510    0.31327
 17 Cu    0.72076    0.41167   -1.25853
 18 Cu    0.49708    0.59633    1.01041
 19 Cu    0.56915    0.29150    0.66458
 20 Cu   -0.00130    0.00436   -0.15275
 21 Cu    0.00238    0.00599   -0.30451
 22 Cu    0.01984    0.00432   -0.15244
 23 Cu    0.01753   -0.00062   -0.13426
 24 Cu   -0.01674    0.00126    0.13843
 25 Cu    0.01524   -0.01802    0.13580
 26 Cu    0.00587   -0.00770    0.21489
 27 Cu    0.00185   -0.00532    0.15946
 28 Cu   -0.57380   -0.29357   -0.66628
 29 Cu    0.90800   -0.23366   -1.38809
 30 Cu   -0.89380    0.24110    1.37096
 31 Cu   -0.73915   -0.39777    1.28292
 32 Cu   -0.00964   -0.00327   -0.30868
 33 Cu   -0.00643    0.00861   -0.21290
 34 Cu   -0.01602    0.01723   -0.13239
 35 Cu   -0.00447   -0.00794   -0.13611
 36 Cu    0.00829   -0.02609    0.14721
 37 Cu   -0.02030   -0.00528    0.15549
 38 Cu   -0.00364   -0.00457    0.30878
 39 Cu    0.01129   -0.00449    0.23159
 40 Cu   -0.72011    0.78849   -1.48846
 41 Cu   -0.52133   -0.63272   -1.07430
 42 Cu   -0.44496   -0.26192    0.95339
 43 Cu   -0.10960   -0.22329    1.03398
 44 Cu   -0.01192   -0.02042   -0.33043
 45 Cu    0.00104    0.01338   -0.18852
 46 Cu    0.01428   -0.02311   -0.14014
 47 Cu    0.01242    0.00174    0.15091
 48 Cu    0.00531   -0.05251    0.23829
 49 Cu    0.07192   -0.06403    0.17755
 50 Cu    0.09383   -0.13215   -0.23697
 51 Cu    0.33542   -0.31646    0.45339
 52 Cu   -0.00897    0.00474   -0.14657
 53 Cu   -0.06427    0.05541    0.16365
 54 Cl   -0.47191    0.43312    1.31336
 55 Cl    0.47008   -0.44808   -1.29645
 56 Cl    0.79709    0.11635    0.98998
 57 Cl   -0.78246   -0.05866   -0.97611
 58 Cl    0.70794   -0.52272    1.17313
 59 Cl   -0.71983    0.56764   -1.21199
 60 Cl    0.54877    0.52335   -0.99045
 61 Cl   -0.55422   -0.52205    0.95546
 62 Cl   -0.59945   -0.19414    0.67233
 63 Cl    0.60151    0.23422   -0.70600
 64 Cl    0.00152    0.01008    0.19196
 65 Cl   -0.00203   -0.01251   -0.19573
 66 Cl    0.00749    0.00151   -0.15328
 67 Cl   -0.00755    0.00431    0.14653

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                         Cl            
                                       
                             Cl        
              Cl                       
             Cl     Cl                 
            Cu    Cu    Cu             
                          Cl           
          Cl    CCu   CCu   Cu         
                                       
         Cu   CCu   CCu    Cu          
            CCu   CCu   CCu            
                                       
          Cu    CCu   CCu   Cu         
         Cu   CCu   CCu    Cu          
                                       
            CCu   CCu   CCu            
          Cu    CCu   CCu   Cu         
                                       
         Cu   CCu   CCu    Cu          
           Cl                          
             Cu    Cu    Cu            
                 Cl     Cl             
                       Cl              
        Cl                             
                                       
            Cl                         
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.942668    1.823082    9.786497    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.594361    0.526968   11.789020    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.197508    0.520518   11.778246    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.893093    1.827217   13.704846    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.581965    0.535210   15.548769    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.192098    0.532163   15.548961    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.904656    1.848964   17.463865    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.579926    0.558892   19.468021    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.227692    0.521248   19.459530    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.583495    3.113242   11.801892    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.582214    3.156815   15.537578    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.586878    3.182754   19.475089    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.138377    1.827664    9.783719    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.816067    0.519434   11.812568    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.121195    1.832274   13.707845    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.801628    0.533930   15.542616    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.128541    1.861427   17.423579    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.801145    0.546316   19.418843    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.536705    1.789497    9.754512    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.436237    4.420193    9.809342    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.191857    3.118842   11.789956    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.802247    3.134976   11.798692    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.497808    1.838858   13.695244    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.496597    4.449896   13.694465    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.193897    3.155478   15.544614    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.806142    3.156112   15.550254    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.496599    1.853341   17.439977    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.498881    4.486768   17.448258    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.253663    3.185313   19.431480    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.814522    3.189118   19.437580    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.874702    4.416264    9.799479    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.891747    7.058513    9.820402    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.562448    5.743644   11.814939    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.193841    5.751989   11.799410    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.884584    4.449177   13.688147    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.889017    7.071498   13.696117    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.569442    5.772913   15.530390    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.192983    5.766772   15.543139    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.887644    4.469875   17.439661    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.874335    7.085324   17.425694    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.551557    5.776932   19.457150    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.155248    5.816395   19.480812    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.104542    4.421711    9.765256    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.110054    7.045697    9.771345    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.786078    5.755977   11.775474    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.108263    4.448193   13.700461    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.109083    7.070098   13.689562    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.798059    5.778368   15.534012    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.107418    4.491592   17.436917    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.097003    7.078492   17.450364    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.748636    5.783553   19.452165    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.463439    7.085081    9.777542    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.499199    7.073301   13.689718    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.493934    7.085621   17.460279    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.638965    3.703738   21.221129    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.054885    3.882859    8.020516    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.381518   -0.822797   21.213663    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.305129    8.408681    8.024164    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.336886    4.717819   21.254068    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.358118    2.862451    7.983319    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.336553   -0.046359    8.072391    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.357425    7.622873   21.155953    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.434902    1.924770   21.179357    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.256030    5.662218    8.063159    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.113196    5.791851    6.045153    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.592893    1.772510   23.192704    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.274700    5.555429   23.672728    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.404934    2.045146    5.570656    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:48:08 -4638.589982  -0.89
iter:   2 09:49:03 -4607.684473  -1.01  -1.44
iter:   3 09:50:18 -4595.759000  -2.64  -1.43
iter:   4 09:51:23 -4594.455078  -2.83  -2.08
iter:   5 09:52:23 -4593.961090  -2.80  -2.16
iter:   6 09:53:36 -4593.791593  -3.73  -2.15
iter:   7 09:54:38 -4594.243597  -2.46  -2.24
iter:   8 09:55:36 -4594.238443  -2.57  -2.02
iter:   9 09:56:33 -4593.989639c -3.02  -2.13
iter:  10 09:57:34 -4593.548722  -3.85  -2.22
iter:  11 09:58:36 -4593.526943  -4.34  -2.44
iter:  12 09:59:37 -4593.481474c -4.73  -2.56
iter:  13 10:00:57 -4593.460858c -4.31  -2.66
iter:  14 10:01:57 -4593.568797c -3.95  -2.76
iter:  15 10:02:56 -4593.487286c -4.92  -2.49
iter:  16 10:03:56 -4593.460497c -4.82  -2.71
iter:  17 10:05:12 -4593.456692c -6.01  -2.76
iter:  18 10:06:24 -4593.509049c -4.50  -2.77
iter:  19 10:07:27 -4593.446798c -5.00  -2.50
iter:  20 10:08:48 -4593.474277c -3.59  -2.81
iter:  21 10:09:57 -4593.464011c -4.22  -2.53
iter:  22 10:11:01 -4593.421005c -4.65  -2.82
iter:  23 10:12:09 -4593.415649c -5.14  -3.05
iter:  24 10:13:34 -4593.410880c -5.82  -3.06
iter:  25 10:14:50 -4593.416695c -4.66  -3.12
iter:  26 10:16:16 -4593.422116c -4.63  -3.03
iter:  27 10:17:17 -4593.428190c -5.05  -3.05
iter:  28 10:18:12 -4593.415005c -5.67  -3.06
iter:  29 10:19:11 -4593.419452c -5.94  -3.52
iter:  30 10:20:13 -4593.413740c -5.60  -3.55
iter:  31 10:21:27 -4593.413137c -5.82  -3.67
iter:  32 10:22:39 -4593.411366c -5.76  -3.81
iter:  33 10:23:53 -4593.413511c -6.71  -3.88
iter:  34 10:24:57 -4593.411960c -7.05  -3.90
iter:  35 10:26:00 -4593.412425c -6.09  -3.86
iter:  36 10:26:56 -4593.411398c -6.88  -4.13c
iter:  37 10:27:56 -4593.412662c -7.04  -4.08c
iter:  38 10:28:58 -4593.413101c -7.19  -4.27c
iter:  39 10:30:03 -4593.412458c -7.65c -4.30c

Converged after 39 iterations.

Dipole moment: (-11.765483, -13.068038, 0.000728) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +481.642428
Potential:     -517.683789
External:        +0.000000
XC:            -4555.708706
Entropy (-ST):   -1.354045
Local:           -0.985368
--------------------------
Free energy:   -4594.089480
Extrapolated:  -4593.412458

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -1.15777    1.68228
  0   345     -1.14981    1.66043
  0   346     -1.12532    1.58572
  0   347     -1.08120    1.42232

  1   344     -1.12922    1.59837
  1   345     -1.11597    1.55417
  1   346     -1.07261    1.38640
  1   347     -1.02903    1.18743


Fermi level: -0.99110

No gap

Forces in eV/Ang:
  0 Cu   -0.03519    0.09911    0.07357
  1 Cu   -0.10382    0.06962   -0.22015
  2 Cu    0.07804   -0.06690   -0.21116
  3 Cu   -0.00735   -0.00058   -0.14340
  4 Cu   -0.01033    0.00932    0.12943
  5 Cu    0.01054   -0.01002    0.13137
  6 Cu    0.00075    0.01383    0.37785
  7 Cu    0.09504    0.15128   -0.25077
  8 Cu   -0.22988    0.17565   -0.14464
  9 Cu   -0.00793    0.06358   -0.29598
 10 Cu    0.00359   -0.00632    0.17049
 11 Cu    0.18917    0.04806   -0.22946
 12 Cu    0.33697   -0.27978    0.56092
 13 Cu    0.00951   -0.01303   -0.29930
 14 Cu   -0.00678    0.01727   -0.14101
 15 Cu    0.00004    0.00501    0.13931
 16 Cu   -0.03363   -0.00582    0.42800
 17 Cu    0.60474    0.34468   -0.84326
 18 Cu    0.22570    0.20304    0.28537
 19 Cu    0.32422    0.13276    0.20658
 20 Cu   -0.00627    0.01245   -0.19029
 21 Cu    0.01162    0.00929   -0.36790
 22 Cu    0.01441    0.00469   -0.14539
 23 Cu    0.01415   -0.00552   -0.12936
 24 Cu   -0.01391    0.00562    0.13006
 25 Cu    0.00781   -0.01340    0.12962
 26 Cu    0.04015   -0.00536    0.25710
 27 Cu    0.00451   -0.01210    0.19289
 28 Cu   -0.32767   -0.13403   -0.20542
 29 Cu    0.60354   -0.15654   -0.68326
 30 Cu   -0.59166    0.15985    0.66992
 31 Cu   -0.60549   -0.32509    0.84520
 32 Cu    0.03359    0.00787   -0.42490
 33 Cu   -0.03883    0.00651   -0.25868
 34 Cu   -0.00819    0.01302   -0.12933
 35 Cu    0.00075   -0.00436   -0.13924
 36 Cu    0.00639   -0.01796    0.14152
 37 Cu   -0.01471   -0.00523    0.14597
 38 Cu   -0.00898   -0.00657    0.37069
 39 Cu   -0.00731    0.01191    0.29879
 40 Cu   -0.31268    0.25578   -0.51701
 41 Cu   -0.23932   -0.22417   -0.32358
 42 Cu   -0.21268   -0.07120    0.24009
 43 Cu   -0.07893   -0.16104    0.25907
 44 Cu   -0.00211   -0.01281   -0.38008
 45 Cu   -0.00300    0.00664   -0.16889
 46 Cu    0.00979   -0.00928   -0.12903
 47 Cu    0.00751   -0.00016    0.14369
 48 Cu    0.00705   -0.06392    0.29851
 49 Cu    0.10477   -0.06977    0.21227
 50 Cu    0.03225   -0.10226   -0.06917
 51 Cu    0.23141   -0.17151    0.14466
 52 Cu   -0.01126    0.00997   -0.13179
 53 Cu   -0.08085    0.06587    0.20761
 54 Cl   -0.36764    0.17498    0.18482
 55 Cl    0.36333   -0.18055   -0.16368
 56 Cl    0.37660    0.01539   -0.28167
 57 Cl   -0.36184    0.01355    0.30022
 58 Cl    0.24299   -0.15001   -0.19942
 59 Cl   -0.25590    0.17671    0.16620
 60 Cl    0.53567    0.33417   -0.25247
 61 Cl   -0.54472   -0.34678    0.25869
 62 Cl   -0.15252   -0.11465   -0.44379
 63 Cl    0.15353    0.12540    0.42396
 64 Cl   -0.01384    0.01282    0.04612
 65 Cl    0.01405   -0.01373   -0.05035
 66 Cl    0.00373    0.00525   -0.04411
 67 Cl   -0.00350   -0.00082    0.04112

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                         Cl            
                                       
                             Cl        
              Cl                       
             Cl                        
            Cu    CuCl  Cu             
                          Cl           
          Cl    CCu   CCu   Cu         
                                       
         Cu   CCu   CCu    Cu          
            CCu   CCu   CCu            
                                       
          Cu    CCu   CCu   Cu         
         Cu   CCu   CCu    Cu          
                                       
            CCu   CCu   CCu            
          Cu    CCu   CCu   Cu         
                                       
         Cu   CCu   CCu    Cu          
           Cl                          
             Cu  ClCu    Cu            
                        Cl             
                       Cl              
        Cl                             
                                       
            Cl                         
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.941498    1.836791    9.784121    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.580490    0.537039   11.756772    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.207332    0.511442   11.747465    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.892310    1.827418   13.687236    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.580527    0.536394   15.565470    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.193656    0.531089   15.565156    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.904471    1.850169   17.518468    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.592524    0.577472   19.467536    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.205297    0.538919   19.458544    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.582030    3.121936   11.757675    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.582424    3.156152   15.558071    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.608496    3.186750   19.476192    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.177397    1.797484    9.824323    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.817844    0.516972   11.767943    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.120179    1.834157   13.690047    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.801690    0.534194   15.559882    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.122970    1.860489   17.483620    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.872505    0.585837   19.340098    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.562394    1.807812    9.763002    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.469757    4.433517    9.814307    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.191913    3.120270   11.761230    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.803386    3.136624   11.746559    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.499937    1.839770   13.676777    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.498396    4.449417   13.677964    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.192146    3.155951   15.561192    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.807224    3.154619   15.566913    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.502866    1.852673   17.477296    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.498570    4.485376   17.477394    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.219686    3.171648   19.426901    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.884945    3.171808   19.381831    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.805571    4.433982    9.853545    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.820507    7.021409    9.899293    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.568008    5.744899   11.755303    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.187760    5.752783   11.761912    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.883480    4.450610   13.671493    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.889036    7.071291   13.678793    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.570416    5.770940   15.548227    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.190816    5.765789   15.561579    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.886894    4.468627   17.492203    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.872861    7.087580   17.470231    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.515397    5.804372   19.422109    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.128080    5.795594   19.467755    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.080271    4.415130    9.765557    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.099235    7.025984    9.772883    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.786106    5.754858   11.720604    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.108135    4.448934   13.680171    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.110436    7.068925   13.672871    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.798832    5.778058   15.551646    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.108706    4.482858   17.481551    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.110975    7.068390   17.481523    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.749518    5.769650   19.455267    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.486048    7.067857    9.777985    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.497554    7.074364   13.673416    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.483732    7.094504   17.490581    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.592568    3.721914   21.193661    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.100767    3.863997    8.050766    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.425480   -0.820260   21.123485    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.263203    8.409723    8.116830    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.362996    4.702935   21.173771    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.330357    2.880518    8.059325    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.406640   -0.005114    8.092405    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.285985    7.579999   21.136538    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.421755    1.908918   21.070535    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.269188    5.679197    8.169558    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.111532    5.794183    6.053543    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.594634    1.770039   23.183847    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.275660    5.556562   23.665318    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.403960    2.044524    5.577730    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:31:37 -4640.030938  -0.88
iter:   2 10:32:37 -4637.166368  -0.65  -1.22
iter:   3 10:33:37 -4612.507220  -1.88  -1.60
iter:   4 10:34:32 -4607.202254  -2.54  -1.79
iter:   5 10:35:31 -4600.543268  -1.98  -1.85
iter:   6 10:36:38 -4596.412315  -2.36  -1.93
iter:   7 10:37:37 -4636.425194  -1.87  -2.04
iter:   8 10:38:36 -4594.374610  -2.28  -1.27
iter:   9 10:39:40 -4594.539711  -3.36  -2.32
iter:  10 10:40:38 -4594.424577c -4.28  -2.28
iter:  11 10:41:39 -4594.190095  -3.96  -2.34
iter:  12 10:42:55 -4594.196857c -3.58  -2.43
iter:  13 10:43:54 -4594.176605c -4.56  -2.65
iter:  14 10:44:53 -4594.150033c -4.80  -2.69
iter:  15 10:45:47 -4594.132515c -4.63  -2.78
iter:  16 10:46:45 -4594.132553c -5.70  -2.80
iter:  17 10:47:44 -4594.141748c -4.38  -2.88
iter:  18 10:48:44 -4594.146684c -5.48  -2.75
iter:  19 10:49:40 -4594.108183c -5.25  -2.89
iter:  20 10:50:41 -4594.107634c -5.55  -2.98
iter:  21 10:51:42 -4594.107149c -6.53  -3.00
iter:  22 10:52:42 -4594.109560c -5.02  -3.03
iter:  23 10:53:48 -4594.114042c -5.60  -3.20
iter:  24 10:54:41 -4594.125150c -5.47  -3.48
iter:  25 10:56:06 -4594.117039c -6.42  -3.49
iter:  26 10:57:29 -4594.118031c -6.89  -3.67
iter:  27 10:58:49 -4594.117489c -6.17  -3.69
iter:  28 10:59:45 -4594.121656c -5.93  -3.62
iter:  29 11:00:41 -4594.116582c -6.65  -3.78
iter:  30 11:01:38 -4594.117547c -7.19  -3.94
iter:  31 11:02:47 -4594.118797c -7.24  -4.03c
iter:  32 11:04:01 -4594.118470c -7.41c -4.11c

Converged after 32 iterations.

Dipole moment: (-12.892119, -16.029086, 0.002654) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +487.500360
Potential:     -522.289165
External:        +0.000000
XC:            -4557.735621
Entropy (-ST):   -1.336467
Local:           -0.925810
--------------------------
Free energy:   -4594.786703
Extrapolated:  -4594.118470

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -1.14684    1.68337
  0   345     -1.13698    1.65620
  0   346     -1.11322    1.58321
  0   347     -1.06417    1.39864

  1   344     -1.12832    1.63082
  1   345     -1.10676    1.56147
  1   346     -1.05745    1.37000
  1   347     -1.03347    1.26225


Fermi level: -0.97976

No gap

Forces in eV/Ang:
  0 Cu    0.01508    0.08022    0.01314
  1 Cu    0.01753    0.00377   -0.05721
  2 Cu    0.02809   -0.01882   -0.07412
  3 Cu   -0.00854   -0.00303   -0.09371
  4 Cu   -0.01773    0.02766    0.09099
  5 Cu    0.00405    0.00319    0.09881
  6 Cu    0.01523    0.01760    0.11222
  7 Cu    0.20942   -0.03914   -0.52234
  8 Cu    0.01656    0.12380   -0.10756
  9 Cu   -0.01064    0.01143   -0.03812
 10 Cu   -0.00074   -0.01166    0.12460
 11 Cu    0.28987    0.19537   -0.45686
 12 Cu    0.27214   -0.26401    0.33683
 13 Cu   -0.05976    0.03450   -0.03773
 14 Cu   -0.00775    0.02534   -0.08991
 15 Cu    0.01311    0.01064    0.08121
 16 Cu    0.13299    0.02882   -0.01838
 17 Cu   -0.14083   -0.12140    0.00811
 18 Cu    0.25559    0.23835    0.36813
 19 Cu    0.04662    0.13322    0.14421
 20 Cu   -0.00626    0.00391   -0.08357
 21 Cu    0.01138   -0.01052   -0.11568
 22 Cu    0.01539    0.00490   -0.09845
 23 Cu    0.01637    0.00502   -0.08599
 24 Cu   -0.01614   -0.00445    0.08611
 25 Cu    0.01577   -0.01565    0.08441
 26 Cu   -0.05217   -0.00327    0.07990
 27 Cu    0.00733   -0.00420    0.08429
 28 Cu   -0.04050   -0.13612   -0.14072
 29 Cu   -0.06654    0.11502   -0.11726
 30 Cu    0.05221   -0.10657    0.13203
 31 Cu    0.13494    0.11325   -0.00706
 32 Cu   -0.13001   -0.03032    0.01530
 33 Cu    0.05154    0.00375   -0.08211
 34 Cu   -0.01611    0.01576   -0.08439
 35 Cu   -0.01223   -0.00997   -0.08115
 36 Cu    0.00801   -0.02584    0.08900
 37 Cu   -0.01576   -0.00574    0.09771
 38 Cu   -0.01611    0.00734    0.11618
 39 Cu    0.05505   -0.03302    0.03827
 40 Cu   -0.28841    0.28689   -0.36700
 41 Cu   -0.23978   -0.22774   -0.36716
 42 Cu   -0.30772   -0.22097    0.44023
 43 Cu   -0.18305    0.00961    0.52193
 44 Cu   -0.01656   -0.01638   -0.11037
 45 Cu    0.00108    0.01207   -0.12405
 46 Cu    0.01716   -0.02740   -0.09124
 47 Cu    0.00831    0.00230    0.09277
 48 Cu    0.01461   -0.00648    0.03938
 49 Cu   -0.01146   -0.00684    0.06196
 50 Cu   -0.01792   -0.08045   -0.00750
 51 Cu   -0.01348   -0.12650    0.11449
 52 Cu   -0.00477   -0.00344   -0.09979
 53 Cu   -0.02731    0.01818    0.07451
 54 Cl    0.06271    0.00052   -0.19271
 55 Cl   -0.06095   -0.00519    0.18109
 56 Cl    0.32866   -0.01238    0.10571
 57 Cl   -0.33496    0.01609   -0.12863
 58 Cl    0.23030   -0.05373    0.05927
 59 Cl   -0.20713    0.05563   -0.00620
 60 Cl   -0.04953    0.08580    0.37625
 61 Cl    0.04324   -0.07929   -0.37642
 62 Cl   -0.46663   -0.11068    0.21326
 63 Cl    0.45493    0.12675   -0.20528
 64 Cl    0.00539    0.01351    0.11217
 65 Cl   -0.00589   -0.01327   -0.11241
 66 Cl    0.00499    0.00899   -0.08963
 67 Cl   -0.00412   -0.00554    0.08907

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                          Cl           
                                       
                             Cl        
              Cl                       
             Cl                        
           Cu     CuCl  Cu             
                          Cl           
          Cl    CCu   CCu   Cu         
                                       
         Cu   CCu    CCu   Cu          
            CCu   CCu   CCu            
                                       
          Cu    CCu   CCu   Cu         
         Cu   CCu    Cu    Cu          
                                       
            CCu   CCu   CCu            
          Cu   CCu    CCu   Cu         
                                       
         Cu   CCu   CCu    Cu          
           Cl                          
             Cu  ClCu     Cu           
                        Cl             
                       Cl              
        Cl                             
                                       
           Cl                          
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.943479    1.851583    9.782106    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.576409    0.541743   11.736227    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.214761    0.505321   11.725503    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.891024    1.827187   13.669231    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.577953    0.539937   15.582803    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.194817    0.530974   15.583086    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.906033    1.852585   17.555047    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.621685    0.579949   19.415591    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.199242    0.559110   19.449757    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.580082    3.127030   11.733966    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.582455    3.154627   15.580659    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.649355    3.209958   19.432088    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.221564    1.758955    9.868906    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.811911    0.519757   11.744021    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.118890    1.837779   13.672344    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.803145    0.535432   15.576284    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.135572    1.863373   17.507702    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.883097    0.586422   19.316694    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.600447    1.839634    9.800728    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.486472    4.452929    9.827270    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.191314    3.121395   11.739097    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.805189    3.136180   11.710676    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.502580    1.840732   13.657902    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.500985    4.449792   13.661299    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.189605    3.155628   15.577901    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.809405    3.152308   15.583477    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.499922    1.852052   17.502829    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.499173    4.484236   17.499865    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.203476    3.151710   19.414571    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.902386    3.179189   19.355643    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.786950    4.427703    9.880837    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.809468    7.020917    9.922657    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.555742    5.741979   11.731035    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.190732    5.753515   11.736130    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.881251    4.452907   13.654924    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.887708    7.070153   13.662345    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.571720    5.767229   15.565836    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.188116    5.764705   15.580336    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.884734    4.468892   17.528379    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.878384    7.084872   17.494233    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.470336    5.844593   19.376006    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.091388    5.764152   19.428681    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.036471    4.388169    9.808353    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.073685    7.019774    9.825242    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.784313    5.752611   11.684203    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.108180    4.450543   13.657712    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.112899    7.065407   13.655509    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.800082    5.778153   15.569533    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.111020    4.478320   17.505647    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.115782    7.063326   17.502219    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.747119    5.754766   19.458261    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.492473    7.047571    9.787256    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.496287    7.074456   13.655315    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.476239    7.100442   17.512448    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.582742    3.726961   21.144693    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.110611    3.858172    8.099367    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.478308   -0.821383   21.083890    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.210389    8.412479    8.154606    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.397007    4.693863   21.132239    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.298430    2.890916    8.105468    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.428146    0.019745    8.156786    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.263179    7.555197   21.072565    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.365069    1.889996   21.037950    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.324446    5.700211    8.202202    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.111379    5.796652    6.069507    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.594742    1.767581   23.167728    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.276740    5.557883   23.652459    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.402993    2.043758    5.590402    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:05:45 -4612.201648  -1.26
iter:   2 11:07:06 -4619.344126  -1.04  -1.42
iter:   3 11:08:07 -4605.571604  -2.26  -1.72
iter:   4 11:09:09 -4602.091797  -2.71  -1.89
iter:   5 11:10:14 -4600.187998  -2.90  -1.95
iter:   6 11:11:21 -4595.517580  -2.42  -1.99
iter:   7 11:12:20 -4612.549883  -2.01  -2.22
iter:   8 11:13:20 -4595.824242  -2.40  -1.35
iter:   9 11:14:19 -4595.460985  -3.80  -2.14
iter:  10 11:15:29 -4595.165238  -4.00  -2.19
iter:  11 11:16:30 -4594.800139  -4.35  -2.28
iter:  12 11:17:27 -4594.500102  -3.95  -2.40
iter:  13 11:18:22 -4594.477393c -4.23  -2.64
iter:  14 11:19:19 -4594.474435c -4.59  -2.42
iter:  15 11:20:24 -4594.462573c -4.94  -2.66
iter:  16 11:21:22 -4594.462627c -5.51  -2.69
iter:  17 11:22:24 -4594.428321c -5.47  -2.71
iter:  18 11:23:22 -4594.415953c -4.79  -2.90
iter:  19 11:24:25 -4594.438039c -5.58  -2.79
iter:  20 11:25:22 -4594.418103c -6.21  -2.94
iter:  21 11:26:33 -4594.415348c -5.26  -3.02
iter:  22 11:27:38 -4594.405141c -5.18  -3.04
iter:  23 11:28:43 -4594.410551c -5.70  -3.18
iter:  24 11:29:42 -4594.415908c -6.52  -3.21
iter:  25 11:30:54 -4594.414657c -6.62  -3.33
iter:  26 11:32:14 -4594.411482c -6.38  -3.33
iter:  27 11:33:13 -4594.413711c -6.50  -3.32
iter:  28 11:34:12 -4594.427808c -5.61  -3.40
iter:  29 11:35:19 -4594.412945c -6.18  -3.42
iter:  30 11:36:18 -4594.417070c -6.76  -3.53
iter:  31 11:37:15 -4594.419528c -6.44  -3.61
iter:  32 11:38:32 -4594.419598c -6.78  -3.69
iter:  33 11:39:36 -4594.416795c -7.14  -3.87
iter:  34 11:40:49 -4594.416456c -7.88c -4.06c

Converged after 34 iterations.

Dipole moment: (-14.783803, -18.226948, 0.002665) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +491.414554
Potential:     -525.202902
External:        +0.000000
XC:            -4559.049263
Entropy (-ST):   -1.330418
Local:           -0.913636
--------------------------
Free energy:   -4595.081665
Extrapolated:  -4594.416456

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -1.14969    1.67607
  0   345     -1.14365    1.65931
  0   346     -1.12248    1.59526
  0   347     -1.06704    1.38726

  1   344     -1.13670    1.63923
  1   345     -1.11167    1.55923
  1   346     -1.06689    1.38661
  1   347     -1.04912    1.30856


Fermi level: -0.98533

No gap

Forces in eV/Ang:
  0 Cu    0.13905    0.00992   -0.03944
  1 Cu    0.11483   -0.06951    0.13541
  2 Cu   -0.03218    0.04680    0.05422
  3 Cu    0.00141   -0.00307   -0.00451
  4 Cu    0.00316    0.01826   -0.00765
  5 Cu   -0.00643    0.00695    0.01488
  6 Cu    0.05690    0.01757   -0.17112
  7 Cu    0.05204   -0.04085   -0.17035
  8 Cu    0.01095    0.06230   -0.11200
  9 Cu    0.01502   -0.02499    0.14974
 10 Cu    0.01208    0.00197    0.00485
 11 Cu   -0.01416    0.00757   -0.10612
 12 Cu    0.06014   -0.02508   -0.04327
 13 Cu   -0.04733    0.01527    0.14478
 14 Cu   -0.00276    0.01682    0.00188
 15 Cu    0.00891    0.00485    0.00071
 16 Cu    0.11142    0.02566   -0.20550
 17 Cu   -0.10020   -0.03514    0.11977
 18 Cu    0.08310   -0.00004    0.05568
 19 Cu   -0.08454    0.11279    0.08521
 20 Cu   -0.00748   -0.00590    0.03055
 21 Cu    0.00086   -0.03056    0.17089
 22 Cu   -0.00008    0.00631   -0.01052
 23 Cu    0.01040    0.00161   -0.00539
 24 Cu   -0.01079   -0.00129    0.00530
 25 Cu    0.00577   -0.00651    0.00437
 26 Cu   -0.02585   -0.00396   -0.06169
 27 Cu    0.00949    0.00466   -0.03211
 28 Cu    0.07496   -0.11082   -0.08775
 29 Cu   -0.08037    0.05491    0.01398
 30 Cu    0.07369   -0.05414   -0.00779
 31 Cu    0.09973    0.02919   -0.11651
 32 Cu   -0.11037   -0.02915    0.20617
 33 Cu    0.02471    0.00357    0.06076
 34 Cu   -0.00521    0.00708   -0.00415
 35 Cu   -0.00878   -0.00458   -0.00021
 36 Cu    0.00290   -0.01681   -0.00289
 37 Cu   -0.00021   -0.00697    0.01071
 38 Cu   -0.00919    0.02275   -0.16894
 39 Cu    0.04364   -0.01244   -0.14657
 40 Cu   -0.05421    0.01483    0.03894
 41 Cu   -0.07992   -0.00061   -0.03985
 42 Cu    0.02132   -0.00022    0.09383
 43 Cu   -0.05929    0.04513    0.16489
 44 Cu   -0.05557   -0.01782    0.16834
 45 Cu   -0.01212   -0.00215   -0.00427
 46 Cu   -0.00301   -0.01808    0.00740
 47 Cu   -0.00118    0.00315    0.00534
 48 Cu   -0.01312    0.02691   -0.14920
 49 Cu   -0.11197    0.06888   -0.13070
 50 Cu   -0.13887   -0.01199    0.04017
 51 Cu    0.00161   -0.06558    0.12094
 52 Cu    0.00606   -0.00777   -0.01467
 53 Cu    0.03728   -0.04753   -0.05885
 54 Cl    0.12327    0.01156   -0.06580
 55 Cl   -0.12411   -0.00499    0.06144
 56 Cl    0.04644   -0.06242   -0.12531
 57 Cl   -0.04780    0.05289    0.11966
 58 Cl    0.04649    0.09371   -0.10340
 59 Cl   -0.04005   -0.07987    0.09161
 60 Cl   -0.21065    0.14640    0.14279
 61 Cl    0.20956   -0.13633   -0.15327
 62 Cl   -0.20998   -0.06497   -0.06929
 63 Cl    0.20045    0.05764    0.06431
 64 Cl    0.00376    0.01635    0.13019
 65 Cl   -0.00446   -0.01312   -0.14619
 66 Cl    0.01008    0.00270   -0.11050
 67 Cl   -0.00958   -0.00188    0.09845

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                          Cl           
                                       
                             Cl        
              Cl                       
             Cl                        
           Cu     CuCl  Cu             
                          Cl           
          Cl    CCu   CCu   Cu         
                                       
         Cu   CCu    CCu   Cu          
            CCu   CCu    Cu            
                                       
          Cu    Cu    CCu    Cu        
         Cu   CCu    Cu    Cu          
                                       
            CCu   CCu   CCu            
          Cu   CCu    CCu   Cu         
                                       
         Cu   CCu   CCu    Cu          
           Cl                          
             Cu  ClCu     Cu           
                        Cl             
                       Cl              
        Cl                             
                                       
           Cl                          
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.959234    1.856062    9.777741    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.587477    0.535466   11.745703    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.213144    0.508891   11.725701    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.890920    1.826812   13.664419    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.577824    0.542607   15.585997    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.194394    0.531622   15.588907    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.912698    1.855061   17.545886    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.632798    0.577607   19.387565    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.196956    0.570988   19.434824    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.581397    3.125756   11.743520    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.583869    3.154571   15.586455    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.655609    3.214457   19.412633    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.238549    1.747568    9.875766    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.805897    0.521651   11.752938    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.118307    1.840390   13.668307    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.804354    0.536196   15.580401    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.149401    1.866587   17.493588    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.880862    0.586852   19.317435    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.617811    1.846185    9.814448    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.483017    4.469911    9.840325    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.190341    3.121038   11.736838    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.805670    3.132798   11.720094    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.503131    1.841655   13.652239    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.502700    4.449962   13.656724    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.187855    3.155502   15.582479    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.810460    3.151092   15.587931    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.497190    1.851449   17.502909    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.500348    4.484456   17.502032    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.205863    3.134854   19.401342    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.903235    3.184487   19.346305    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.785330    4.422682    9.890852    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.811595    7.020082    9.922296    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.542076    5.738394   11.745241    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.193358    5.754103   11.735892    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.880250    4.454180   13.650497    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.886540    7.069440   13.658276    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.572316    5.764598   15.569751    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.187520    5.763685   15.586007    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.883297    4.471403   17.519264    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.883955    7.083291   17.485119    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.454211    5.854744   19.369023    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.074403    5.757312   19.416094    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.030343    4.383714    9.826382    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.062432    7.021979    9.852814    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.777751    5.750141   11.693046    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.106781    4.450596   13.652019    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.113021    7.062762   13.652286    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.800208    5.778507   15.574424    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.109955    4.479882   17.496247    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.105147    7.069480   17.493191    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.731295    5.750007   19.462908    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.496254    7.035361    9.803242    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.496645    7.073711   13.649486    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.478388    7.096747   17.511663    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.590604    3.731025   21.130383    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.102599    3.854677    8.113413    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.495428   -0.828413   21.057758    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.193316    8.419018    8.180098    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.409785    4.701568   21.109382    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.286495    2.885300    8.127170    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.414282    0.044039    8.180986    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.276615    7.531884   21.047309    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.331924    1.878504   21.017120    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.356323    5.711278    8.222219    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.111603    5.799040    6.087150    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.594436    1.765549   23.148197    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.278104    5.558453   23.637531    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.401703    2.043412    5.603899    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:43:09 -4595.042652  -2.44
iter:   2 11:44:14 -4599.756648  -2.86  -2.25
iter:   3 11:45:11 -4595.636512  -3.21  -1.69
iter:   4 11:46:07 -4594.806118  -3.79  -2.20
iter:   5 11:47:03 -4594.691531  -4.63  -2.43
iter:   6 11:48:13 -4594.582456c -4.51  -2.56
iter:   7 11:49:12 -4594.602235c -4.83  -2.61
iter:   8 11:50:15 -4594.532795c -4.93  -2.68
iter:   9 11:51:14 -4594.587305c -4.21  -2.74
iter:  10 11:52:15 -4594.562185c -5.39  -2.59
iter:  11 11:53:31 -4594.552289c -4.73  -2.77
iter:  12 11:54:46 -4594.521183c -4.56  -2.71
iter:  13 11:55:55 -4594.520066c -5.42  -3.18
iter:  14 11:56:52 -4594.515286c -6.10  -3.27
iter:  15 11:57:49 -4594.521616c -6.67  -3.45
iter:  16 11:58:56 -4594.515647c -5.97  -3.53
iter:  17 12:00:04 -4594.516534c -5.83  -3.49
iter:  18 12:01:21 -4594.519938c -6.46  -3.53
iter:  19 12:02:18 -4594.519946c -6.92  -3.84
iter:  20 12:03:16 -4594.519117c -7.32  -3.96
iter:  21 12:04:14 -4594.520547c -5.86  -4.01c
iter:  22 12:05:35 -4594.518596c -7.19  -4.09c
iter:  23 12:06:57 -4594.519360c -6.94  -4.18c
iter:  24 12:08:05 -4594.518897c -7.34  -4.32c
iter:  25 12:09:03 -4594.518952c -7.82c -4.41c

Converged after 25 iterations.

Dipole moment: (-16.386154, -20.474614, 0.003041) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +494.694254
Potential:     -527.741224
External:        +0.000000
XC:            -4559.915722
Entropy (-ST):   -1.323162
Local:           -0.894678
--------------------------
Free energy:   -4595.180533
Extrapolated:  -4594.518952

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -1.14802    1.67571
  0   345     -1.14369    1.66377
  0   346     -1.12376    1.60427
  0   347     -1.06893    1.40173

  1   344     -1.13317    1.63329
  1   345     -1.11047    1.56040
  1   346     -1.06443    1.38270
  1   347     -1.04347    1.28986


Fermi level: -0.98379

No gap

Forces in eV/Ang:
  0 Cu    0.11805   -0.00538   -0.03185
  1 Cu    0.06026   -0.04738    0.09907
  2 Cu   -0.02298    0.05264    0.08183
  3 Cu    0.01189    0.00191    0.04181
  4 Cu    0.01919   -0.00208   -0.05171
  5 Cu   -0.00863    0.00891   -0.04586
  6 Cu    0.03808    0.01425   -0.17917
  7 Cu   -0.01219   -0.00451   -0.08720
  8 Cu    0.04360   -0.00633   -0.05845
  9 Cu    0.01279   -0.04638    0.10893
 10 Cu    0.01511    0.01037   -0.05967
 11 Cu   -0.05264   -0.02500   -0.04510
 12 Cu    0.06176    0.01091   -0.01042
 13 Cu    0.01586   -0.01145    0.11198
 14 Cu    0.00648   -0.00100    0.04122
 15 Cu    0.00134    0.00327   -0.03148
 16 Cu    0.03139    0.00246   -0.12855
 17 Cu   -0.01088    0.02551   -0.00418
 18 Cu    0.07312    0.00094    0.03517
 19 Cu   -0.08711    0.03323    0.03355
 20 Cu    0.00011    0.00352    0.04939
 21 Cu    0.00950   -0.02355    0.15018
 22 Cu   -0.01613    0.00224    0.04217
 23 Cu   -0.01019   -0.00363    0.04044
 24 Cu    0.00996    0.00362   -0.03886
 25 Cu   -0.00964    0.00004   -0.02878
 26 Cu    0.03791    0.00142   -0.08261
 27 Cu   -0.00084   -0.00418   -0.04889
 28 Cu    0.08216   -0.03482   -0.03753
 29 Cu   -0.02978    0.02160   -0.03454
 30 Cu    0.02952   -0.02375    0.03328
 31 Cu    0.01286   -0.02920    0.00203
 32 Cu   -0.03343   -0.00334    0.13001
 33 Cu   -0.03796   -0.00171    0.08447
 34 Cu    0.01065    0.00025    0.03092
 35 Cu   -0.00182   -0.00284    0.03271
 36 Cu   -0.00618    0.00119   -0.03954
 37 Cu    0.01498   -0.00290   -0.03906
 38 Cu   -0.01077    0.02233   -0.15101
 39 Cu   -0.01549    0.00998   -0.11189
 40 Cu   -0.06187   -0.01478   -0.00670
 41 Cu   -0.07215   -0.00266   -0.03182
 42 Cu    0.05480    0.02749    0.03667
 43 Cu    0.00916    0.00946    0.08081
 44 Cu   -0.03561   -0.01862    0.18009
 45 Cu   -0.01601   -0.01089    0.06054
 46 Cu   -0.01922    0.00173    0.05281
 47 Cu   -0.01107   -0.00226   -0.03974
 48 Cu   -0.01489    0.04537   -0.10893
 49 Cu   -0.05844    0.04695   -0.09545
 50 Cu   -0.11553    0.00311    0.02784
 51 Cu   -0.04459    0.00789    0.05610
 52 Cu    0.00949   -0.00918    0.04746
 53 Cu    0.02639   -0.05339   -0.08162
 54 Cl    0.04867    0.01877   -0.01186
 55 Cl   -0.05514   -0.01444    0.01799
 56 Cl    0.00464    0.00572   -0.08220
 57 Cl   -0.00371   -0.00378    0.09004
 58 Cl    0.03217    0.00395   -0.03419
 59 Cl   -0.02875   -0.00557    0.04330
 60 Cl   -0.08205    0.14640    0.04922
 61 Cl    0.08404   -0.13836   -0.03405
 62 Cl   -0.05018   -0.05954   -0.09883
 63 Cl    0.05114    0.06031    0.09948
 64 Cl    0.00491    0.01984    0.11095
 65 Cl   -0.00530   -0.01932   -0.11215
 66 Cl    0.01221    0.00538   -0.07750
 67 Cl   -0.01137   -0.00230    0.07691

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                          Cl           
                                       
                             Cl        
              Cl                       
             Cl                        
           Cu     CuCl  Cu             
                          Cl           
          Cl    CCu   CCu   Cu         
                                       
         Cu   CCu    CCu   Cu          
            CCu   CCu    CCu           
                                       
          Cu    Cu    CCu    Cu        
        Cu    CCu    Cu    Cu          
                                       
           CCu    CCu   CCu            
          Cu   CCu    CCu   Cu         
                                       
         Cu   CCu   CCu    Cu          
           Cl                          
             Cu  ClCu     Cu           
                        Cl             
                       Cl              
        Cl                             
                                       
           Cl                          
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.988173    1.864291    9.769722    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.607808    0.523936   11.763110    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.210173    0.515447   11.726067    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.890729    1.826125   13.655580    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.577589    0.547511   15.591863    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.193618    0.532813   15.599600    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.924939    1.859609   17.529058    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.653211    0.573303   19.336085    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.192755    0.592808   19.407394    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.583811    3.123416   11.761070    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.586465    3.154466   15.597102    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.667095    3.222722   19.376896    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.269748    1.726653    9.888369    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.794850    0.525130   11.769318    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.117236    1.845186   13.660892    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.806574    0.537600   15.587964    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.174804    1.872491   17.467664    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.876757    0.587640   19.318797    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.649706    1.858218    9.839652    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.476672    4.501107    9.864304    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.188555    3.120381   11.732688    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.806552    3.126585   11.737393    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.504143    1.843352   13.641837    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.505852    4.450274   13.648322    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.184641    3.155271   15.590889    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.812396    3.148860   15.596113    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.492171    1.850340   17.503057    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.502507    4.484859   17.506014    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.210249    3.103891   19.377041    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.904795    3.194221   19.329153    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.782355    4.413460    9.909250    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.815502    7.018549    9.921633    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.516973    5.731807   11.771336    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.198182    5.755184   11.735457    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.878411    4.456518   13.642364    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.884396    7.068129   13.650801    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.573410    5.759765   15.576941    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.186426    5.761809   15.596425    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.880659    4.476016   17.502521    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.894188    7.080387   17.468376    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.424591    5.873389   19.356195    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.043204    5.744749   19.392974    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.019085    4.375532    9.859498    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.041761    7.026029    9.903462    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.765696    5.745604   11.709290    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.104210    4.450695   13.641561    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.113245    7.057903   13.646367    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.800438    5.779157   15.583410    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.108001    4.482752   17.478978    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.085612    7.080785   17.476607    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.702227    5.741265   19.471446    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.503200    7.012931    9.832606    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.497302    7.072342   13.638778    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.482337    7.089959   17.510222    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.605046    3.738491   21.104097    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.087883    3.848258    8.139214    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.526876   -0.841325   21.009755    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.161955    8.431029    8.226924    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.433255    4.715721   21.067395    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.264573    2.874984    8.167034    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.388814    0.088665    8.225440    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.301297    7.489061   21.000915    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.271040    1.857394   20.978859    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.414878    5.731608    8.258989    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.112015    5.803428    6.119558    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.593875    1.761815   23.112320    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.280610    5.559499   23.610110    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.399332    2.042776    5.628692    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:10:43 -4595.118838  -1.92
iter:   2 12:11:41 -4597.083630  -2.97  -2.30
iter:   3 12:12:40 -4594.752583  -3.59  -1.77
iter:   4 12:13:56 -4594.708253  -4.09  -2.46
iter:   5 12:14:58 -4594.730462c -4.28  -2.42
iter:   6 12:16:08 -4594.615142c -3.09  -2.48
iter:   7 12:17:16 -4594.619723c -4.15  -2.77
iter:   8 12:18:18 -4594.618505c -5.14  -2.66
iter:   9 12:19:38 -4594.650534c -4.11  -2.71
iter:  10 12:20:45 -4594.580914c -5.02  -2.51
iter:  11 12:21:41 -4594.566438c -5.63  -2.83
iter:  12 12:22:38 -4594.554349c -4.88  -2.99
iter:  13 12:23:38 -4594.567917c -5.59  -3.19
iter:  14 12:24:43 -4594.557622c -5.69  -3.24
iter:  15 12:25:42 -4594.561242c -6.71  -3.28
iter:  16 12:26:42 -4594.566952c -5.33  -3.30
iter:  17 12:27:41 -4594.564076c -5.81  -3.28
iter:  18 12:28:39 -4594.563556c -5.91  -3.21
iter:  19 12:30:00 -4594.562818c -6.78  -3.60
iter:  20 12:31:03 -4594.565406c -6.88  -3.73
iter:  21 12:32:03 -4594.562852c -7.25  -3.73
iter:  22 12:33:03 -4594.564646c -6.31  -3.79
iter:  23 12:34:01 -4594.563862c -7.25  -3.81
iter:  24 12:34:55 -4594.564052c -6.99  -4.01c
iter:  25 12:35:53 -4594.563772c -7.34  -4.02c
iter:  26 12:36:52 -4594.562067c -7.52c -4.16c

Converged after 26 iterations.

Dipole moment: (-19.170345, -24.587809, 0.003676) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +502.505834
Potential:     -533.831019
External:        +0.000000
XC:            -4561.713435
Entropy (-ST):   -1.314112
Local:           -0.866392
--------------------------
Free energy:   -4595.219123
Extrapolated:  -4594.562067

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -1.14602    1.67654
  0   345     -1.14196    1.66538
  0   346     -1.12641    1.61980
  0   347     -1.07636    1.44177

  1   344     -1.12729    1.62248
  1   345     -1.10783    1.55925
  1   346     -1.06249    1.38426
  1   347     -1.03344    1.25414


Fermi level: -0.98148

No gap

Forces in eV/Ang:
  0 Cu    0.08100   -0.02584   -0.01140
  1 Cu   -0.03770   -0.00652    0.04246
  2 Cu   -0.01264    0.07103    0.14896
  3 Cu    0.03245    0.01063    0.12732
  4 Cu    0.05072   -0.04037   -0.13890
  5 Cu   -0.01382    0.01347   -0.16044
  6 Cu    0.00255    0.00745   -0.21927
  7 Cu   -0.14497    0.05001    0.07774
  8 Cu    0.10604   -0.16030    0.03820
  9 Cu    0.01053   -0.08256    0.04920
 10 Cu    0.02463    0.02993   -0.18811
 11 Cu   -0.12665   -0.07425    0.06286
 12 Cu    0.05055    0.10025    0.04505
 13 Cu    0.12637   -0.05857    0.07096
 14 Cu    0.02281   -0.03613    0.11597
 15 Cu   -0.01158   -0.00057   -0.09528
 16 Cu   -0.11382   -0.03458   -0.00099
 17 Cu    0.14070    0.14431   -0.23381
 18 Cu    0.03532   -0.01386   -0.01347
 19 Cu   -0.10145   -0.14196   -0.06548
 20 Cu    0.01565    0.01937    0.09385
 21 Cu    0.02391   -0.00440    0.13285
 22 Cu   -0.04646   -0.00398    0.13871
 23 Cu   -0.04716   -0.01584    0.12397
 24 Cu    0.04749    0.01584   -0.12298
 25 Cu   -0.03704    0.01035   -0.09368
 26 Cu    0.15330    0.01159   -0.13911
 27 Cu   -0.02098   -0.01932   -0.09199
 28 Cu    0.10508    0.13554    0.06347
 29 Cu    0.05776   -0.04029   -0.12115
 30 Cu   -0.04648    0.03186    0.10661
 31 Cu   -0.13516   -0.14543    0.22166
 32 Cu    0.10710    0.03831    0.00087
 33 Cu   -0.15227   -0.01157    0.14423
 34 Cu    0.03883   -0.01077    0.09614
 35 Cu    0.00995    0.00128    0.09521
 36 Cu   -0.02241    0.03638   -0.11298
 37 Cu    0.04388    0.00254   -0.13321
 38 Cu   -0.01202    0.01607   -0.14149
 39 Cu   -0.11852    0.04948   -0.06944
 40 Cu   -0.05905   -0.09516   -0.08390
 41 Cu   -0.03873    0.01030   -0.00175
 42 Cu    0.12037    0.07133   -0.05889
 43 Cu    0.14861   -0.04388   -0.08233
 44 Cu    0.00266   -0.01991    0.22529
 45 Cu   -0.02726   -0.03115    0.18645
 46 Cu   -0.05071    0.03934    0.13935
 47 Cu   -0.03030   -0.01109   -0.12573
 48 Cu   -0.02005    0.07620   -0.05247
 49 Cu    0.03809    0.00690   -0.04290
 50 Cu   -0.07375    0.02147   -0.00012
 51 Cu   -0.12870    0.17055   -0.05854
 52 Cu    0.01688   -0.01372    0.16140
 53 Cu    0.01251   -0.07090   -0.14205
 54 Cl   -0.07459    0.03341    0.06834
 55 Cl    0.06051   -0.02783   -0.05328
 56 Cl   -0.09063    0.10073   -0.04538
 57 Cl    0.09267   -0.08554    0.06565
 58 Cl   -0.00457   -0.11483    0.03265
 59 Cl    0.00666    0.09285   -0.00634
 60 Cl    0.12285    0.15136   -0.14249
 61 Cl   -0.11932   -0.14477    0.18682
 62 Cl    0.22602   -0.04554   -0.16352
 63 Cl   -0.21223    0.05251    0.16662
 64 Cl    0.00160    0.02553    0.13073
 65 Cl   -0.00202   -0.02534   -0.13222
 66 Cl    0.01233    0.00944   -0.08463
 67 Cl   -0.01104   -0.00648    0.08554

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                          Cl           
                                       
                             Cl        
              Cl                       
             Cl                        
           Cu     CuCl  Cu             
                          Cl           
          Cl    CCu   CCu    Cu        
                                       
         Cu   CCu    CCu   Cu          
            CCu   CCu    CCu           
                                       
          Cu    Cu    CCu    Cu        
        Cu    CCu    Cu    Cu          
                                       
           CCu    CCu   CCu            
          Cu   CCu    CCu   Cu         
                                       
         Cu   CCu   CCu    Cu          
           Cl                          
             Cu  ClCu     Cu           
                        Cl             
                       Cl              
        Cl                             
                                       
           Cl                          
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.996351    1.861802    9.768569    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.607383    0.521845   11.770154    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.208237    0.522104   11.740189    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.893280    1.826880   13.666211    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.581588    0.544648   15.580222    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.192372    0.534036   15.586644    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.925924    1.860410   17.506476    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.642773    0.575049   19.337429    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.202893    0.580430   19.408547    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.584860    3.116115   11.769808    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.588515    3.156809   15.581698    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.656984    3.217776   19.378098    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.272798    1.735216    9.889729    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.803648    0.521132   11.779712    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.119014    1.842580   13.670756    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.805842    0.537652   15.579730    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.168446    1.870342   17.460553    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.880258    0.594746   19.308222    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.652850    1.856940    9.840423    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.465425    4.491123    9.860524    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.189637    3.121740   11.742046    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.808408    3.125689   11.753036    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.500450    1.843075   13.653330    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.502265    4.449121   13.658652    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.188247    3.156431   15.580630    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.809584    3.149616   15.588105    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.503048    1.851228   17.489163    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.501060    4.483484   17.496761    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.221728    3.113408   19.380627    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.902465    3.193750   19.323794    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.785303    4.413298    9.913768    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.812397    7.011063    9.931280    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.522839    5.734171   11.778398    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.187356    5.754288   11.749745    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.881368    4.455741   13.650565    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.885001    7.068136   13.659039    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.571670    5.762395   15.567290    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.189916    5.761966   15.585360    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.879572    4.477678   17.486207    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.885907    7.083736   17.458093    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.420636    5.865439   19.351151    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.040040    5.745998   19.391590    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.028906    4.380408    9.858261    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.052398    7.024743    9.901616    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.765136    5.743830   11.732343    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.101951    4.448252   13.656830    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.109250    7.060687   13.658038    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.798056    5.778369   15.572904    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.106269    4.489613   17.469973    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.086128    7.082885   17.469700    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.694622    5.743401   19.471690    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.491447    7.026022    9.830060    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.498785    7.071090   13.651814    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.484358    7.083313   17.496624    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.604719    3.739729   21.109049    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.087155    3.847562    8.135092    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.518736   -0.834583   21.011575    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.170041    8.425086    8.226280    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.432593    4.708959   21.074512    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.265736    2.879965    8.162456    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.390138    0.099478    8.216979    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.300300    7.479039   21.012669    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.284566    1.853676   20.974324    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.402237    5.735769    8.263939    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.112329    5.805499    6.131236    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.593508    1.759814   23.100369    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.281650    5.560209   23.602307    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.398406    2.042284    5.636441    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:38:36 -4599.466448  -2.06
iter:   2 12:39:31 -4600.766395  -2.09  -1.91
iter:   3 12:40:30 -4594.721606  -3.11  -1.55
iter:   4 12:41:32 -4594.708289  -3.99  -2.48
iter:   5 12:42:45 -4594.791552c -4.26  -2.53
iter:   6 12:43:46 -4594.672920c -4.64  -2.36
iter:   7 12:44:48 -4594.705353c -3.98  -2.80
iter:   8 12:45:48 -4594.661920c -5.06  -2.89
iter:   9 12:46:43 -4594.667957c -4.40  -3.00
iter:  10 12:47:43 -4594.660028c -5.46  -3.22
iter:  11 12:48:43 -4594.656889c -5.89  -3.37
iter:  12 12:49:49 -4594.656012c -6.24  -3.45
iter:  13 12:50:50 -4594.657038c -6.56  -3.46
iter:  14 12:51:58 -4594.656688c -6.07  -3.47
iter:  15 12:53:13 -4594.653359c -5.97  -3.50
iter:  16 12:54:09 -4594.655815c -6.56  -3.63
iter:  17 12:55:09 -4594.653650c -6.85  -3.75
iter:  18 12:56:21 -4594.654996c -6.74  -3.75
iter:  19 12:57:22 -4594.655482c -6.48  -3.90
iter:  20 12:58:21 -4594.655427c -7.33  -3.98
iter:  21 12:59:33 -4594.654996c -7.32  -3.97
iter:  22 13:00:28 -4594.655138c -7.72c -4.13c

Converged after 22 iterations.

Dipole moment: (-19.783494, -25.660398, 0.003158) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +500.279731
Potential:     -531.972683
External:        +0.000000
XC:            -4561.423234
Entropy (-ST):   -1.309761
Local:           -0.884072
--------------------------
Free energy:   -4595.310018
Extrapolated:  -4594.655138

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -1.14498    1.67571
  0   345     -1.14260    1.66920
  0   346     -1.12347    1.61295
  0   347     -1.07283    1.43043

  1   344     -1.12723    1.62454
  1   345     -1.10824    1.56319
  1   346     -1.05308    1.34670
  1   347     -1.03043    1.24344


Fermi level: -0.98075

No gap

Forces in eV/Ang:
  0 Cu    0.06250   -0.01087   -0.00026
  1 Cu   -0.02884    0.00269    0.03669
  2 Cu    0.02422    0.01020    0.08746
  3 Cu    0.01235    0.01013    0.06580
  4 Cu    0.01190   -0.03081   -0.07358
  5 Cu    0.01294   -0.00057   -0.09007
  6 Cu    0.01676   -0.01324   -0.05501
  7 Cu   -0.02627    0.01719   -0.02785
  8 Cu    0.05535   -0.08182   -0.02087
  9 Cu    0.01351   -0.03700    0.03812
 10 Cu   -0.00592    0.01811   -0.10857
 11 Cu   -0.02520   -0.02754   -0.00761
 12 Cu    0.04309    0.06250    0.02918
 13 Cu    0.07086   -0.02051    0.05484
 14 Cu    0.01529   -0.03738    0.07934
 15 Cu   -0.00300   -0.00123   -0.07638
 16 Cu   -0.04567    0.00564   -0.03130
 17 Cu    0.03630    0.03951   -0.10200
 18 Cu    0.04838   -0.02644    0.01766
 19 Cu   -0.00003   -0.04382    0.03578
 20 Cu    0.01649    0.00961    0.08073
 21 Cu    0.02456    0.01098    0.06084
 22 Cu   -0.01132   -0.00580    0.08213
 23 Cu   -0.04256   -0.02071    0.07947
 24 Cu    0.04271    0.01956   -0.07623
 25 Cu   -0.00826    0.00617   -0.05434
 26 Cu    0.05780    0.01151   -0.09253
 27 Cu   -0.02000   -0.01037   -0.08053
 28 Cu    0.00411    0.04529   -0.03197
 29 Cu    0.04146   -0.01017   -0.09688
 30 Cu   -0.04198    0.00441    0.09991
 31 Cu   -0.04177   -0.04697    0.10794
 32 Cu    0.04467   -0.00511    0.02825
 33 Cu   -0.05643   -0.01158    0.09304
 34 Cu    0.00744   -0.00634    0.05662
 35 Cu    0.00245    0.00083    0.07863
 36 Cu   -0.01620    0.03748   -0.07828
 37 Cu    0.01230    0.00642   -0.07899
 38 Cu   -0.01848   -0.00993   -0.06682
 39 Cu   -0.06280    0.01877   -0.05758
 40 Cu   -0.03497   -0.07162   -0.02647
 41 Cu   -0.05202    0.02340   -0.01674
 42 Cu    0.02463    0.03373    0.01656
 43 Cu    0.02547   -0.01588    0.03147
 44 Cu   -0.01752    0.01112    0.05269
 45 Cu    0.00582   -0.01925    0.11094
 46 Cu   -0.01155    0.02912    0.07692
 47 Cu   -0.01216   -0.00986   -0.06373
 48 Cu   -0.01925    0.03041   -0.04541
 49 Cu    0.02507    0.00180   -0.04392
 50 Cu   -0.05867    0.01173   -0.00125
 51 Cu   -0.05999    0.07836    0.02044
 52 Cu   -0.01106   -0.00066    0.09348
 53 Cu   -0.02450   -0.01213   -0.08556
 54 Cl    0.06514    0.04081    0.07810
 55 Cl   -0.06106   -0.04322   -0.09146
 56 Cl   -0.05745    0.06930   -0.04220
 57 Cl    0.05812   -0.05885    0.03435
 58 Cl   -0.00543   -0.10508   -0.06899
 59 Cl   -0.01120    0.10859    0.03608
 60 Cl   -0.07926    0.12436    0.01498
 61 Cl    0.07876   -0.10770   -0.02903
 62 Cl    0.04167   -0.01750   -0.03211
 63 Cl   -0.03438    0.02128    0.02592
 64 Cl    0.00935    0.02003    0.12592
 65 Cl   -0.01034   -0.01936   -0.12221
 66 Cl    0.00739   -0.00085   -0.05788
 67 Cl   -0.00829    0.00366    0.06483

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                          Cl           
                                       
                             Cl        
              Cl                       
             Cl                        
           Cu     CuCl  Cu             
                          Cl           
          Cl    CCu   CCu    Cu        
                                       
         Cu   CCu    CCu   Cu          
            CCu   CCu    CCu           
                                       
          Cu    Cu    CCu    Cu        
        Cu    CCu    Cu    Cu          
                                       
           CCu    CCu   CCu            
          Cu   CCu    CCu   Cu         
                                       
         Cu   CCu   CCu    Cu          
           Cl                          
             Cu  ClCu     Cu           
                        Cl             
                       Cl              
        Cl                             
                                       
           Cl                          
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     2.003541    1.859614    9.767554    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.607008    0.520005   11.776347    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.206534    0.527956   11.752606    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.895523    1.827545   13.675558    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.585104    0.542131   15.569988    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.191277    0.535112   15.575252    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.926790    1.861114   17.486620    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.633596    0.576585   19.338610    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.211807    0.569546   19.409561    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.585783    3.109695   11.777491    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.590317    3.158869   15.568154    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.648094    3.213427   19.379155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.275479    1.742744    9.890924    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.811384    0.517616   11.788852    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.120577    1.840288   13.679429    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.805199    0.537698   15.572491    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.162855    1.868453   17.454301    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.883336    0.600994   19.298924    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.655615    1.855817    9.841100    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.455536    4.482344    9.857201    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.190588    3.122936   11.750273    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.810040    3.124902   11.766790    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.497202    1.842833   13.663435    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.499111    4.448107   13.667734    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.191418    3.157451   15.571609    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.807112    3.150280   15.581064    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.512611    1.852008   17.476946    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.499787    4.482275   17.488626    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.231821    3.121776   19.383779    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.900416    3.193335   19.319083    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.787896    4.413157    9.917741    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.809667    7.004482    9.939763    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.527996    5.736249   11.784607    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.177837    5.753500   11.762308    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.883969    4.455058   13.657776    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.885533    7.068141   13.666282    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.570140    5.764707   15.558803    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.192984    5.762105   15.575631    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.878617    4.479139   17.471864    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.878626    7.086681   17.449052    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.417159    5.858449   19.346716    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.037258    5.747095   19.390373    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.037541    4.384696    9.857173    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.061751    7.023613    9.899994    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.764642    5.742271   11.752613    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.099965    4.446104   13.670254    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.105738    7.063136   13.668299    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.795962    5.777677   15.563667    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.104746    4.495645   17.462056    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.086582    7.084731   17.463627    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.687935    5.745279   19.471904    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.481113    7.037533    9.827821    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.500088    7.069989   13.663275    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.486134    7.077469   17.484668    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.604431    3.740818   21.113403    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.086515    3.846951    8.131468    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.511578   -0.828656   21.013175    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.177150    8.419861    8.225713    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.432011    4.703014   21.080769    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.266759    2.884345    8.158432    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.391303    0.108986    8.209540    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.299424    7.470227   21.023003    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.296459    1.850406   20.970337    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.391122    5.739427    8.268290    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.112606    5.807320    6.141504    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.593185    1.758054   23.089861    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.282565    5.560832   23.595447    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.397592    2.041852    5.643254    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:02:51 -4598.085872  -2.20
iter:   2 13:03:57 -4601.089505  -2.19  -1.97
iter:   3 13:04:56 -4594.769145  -3.17  -1.54
iter:   4 13:05:54 -4594.792446  -4.00  -2.36
iter:   5 13:07:09 -4594.773125c -4.32  -2.37
iter:   6 13:08:11 -4594.700593c -4.32  -2.41
iter:   7 13:09:10 -4594.700191c -4.86  -2.77
iter:   8 13:10:13 -4594.697421c -5.00  -2.82
iter:   9 13:11:15 -4594.689175c -4.71  -2.99
iter:  10 13:12:17 -4594.688120c -5.43  -3.09
iter:  11 13:13:21 -4594.696553c -4.93  -3.27
iter:  12 13:14:18 -4594.691181c -6.20  -3.41
iter:  13 13:15:28 -4594.689150c -6.63  -3.46
iter:  14 13:16:53 -4594.691167c -6.53  -3.51
iter:  15 13:18:03 -4594.690289c -6.75  -3.55
iter:  16 13:19:07 -4594.689267c -5.85  -3.55
iter:  17 13:20:28 -4594.690574c -6.75  -3.70
iter:  18 13:21:31 -4594.689196c -6.97  -3.76
iter:  19 13:22:28 -4594.688316c -5.91  -3.84
iter:  20 13:23:40 -4594.689774c -6.55  -4.03c
iter:  21 13:25:05 -4594.688716c -7.20  -4.13c
iter:  22 13:26:13 -4594.689367c -7.71c -4.19c

Converged after 22 iterations.

Dipole moment: (-20.307477, -26.573180, 0.002995) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +499.799167
Potential:     -531.604924
External:        +0.000000
XC:            -4561.339778
Entropy (-ST):   -1.308328
Local:           -0.889668
--------------------------
Free energy:   -4595.343530
Extrapolated:  -4594.689367

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -1.14405    1.67507
  0   345     -1.14212    1.66978
  0   346     -1.12039    1.60544
  0   347     -1.07039    1.42328

  1   344     -1.12680    1.62534
  1   345     -1.10806    1.56491
  1   346     -1.04553    1.31616
  1   347     -1.02774    1.23402


Fermi level: -0.98005

No gap

Forces in eV/Ang:
  0 Cu    0.04815    0.00752    0.01066
  1 Cu   -0.02445    0.00523    0.02051
  2 Cu    0.04849   -0.03096    0.02989
  3 Cu   -0.00177    0.00672    0.01913
  4 Cu   -0.01375   -0.01886   -0.01701
  5 Cu    0.02776   -0.00979   -0.03069
  6 Cu    0.02517   -0.02498    0.05535
  7 Cu    0.06533   -0.01419   -0.10463
  8 Cu    0.01296   -0.01954   -0.04958
  9 Cu    0.01673    0.00131    0.02012
 10 Cu   -0.02146    0.00394   -0.03909
 11 Cu    0.05308    0.01260   -0.05496
 12 Cu    0.04657    0.02356    0.02739
 13 Cu    0.02843    0.00556    0.02949
 14 Cu    0.00859   -0.03098    0.04083
 15 Cu    0.00252   -0.00055   -0.05019
 16 Cu    0.00464    0.03428   -0.04496
 17 Cu   -0.03959   -0.04103   -0.02017
 18 Cu    0.05948   -0.03179    0.04215
 19 Cu    0.07638    0.03090    0.10234
 20 Cu    0.01747    0.00747    0.05559
 21 Cu    0.02063    0.01515   -0.00564
 22 Cu    0.01706   -0.00437    0.03212
 23 Cu   -0.02847   -0.01860    0.03295
 24 Cu    0.02841    0.01651   -0.03073
 25 Cu    0.01335    0.00559   -0.02324
 26 Cu   -0.00781    0.00838   -0.04484
 27 Cu   -0.01946   -0.00854   -0.05610
 28 Cu   -0.07284   -0.02487   -0.09436
 29 Cu    0.02993    0.01725   -0.08686
 30 Cu   -0.03966   -0.01927    0.10287
 31 Cu    0.02808    0.02994    0.03788
 32 Cu   -0.00204   -0.03618    0.04046
 33 Cu    0.00910   -0.00891    0.04220
 34 Cu   -0.01582   -0.00598    0.02404
 35 Cu   -0.00199   -0.00051    0.05220
 36 Cu   -0.01015    0.03083   -0.04195
 37 Cu   -0.01377    0.00620   -0.03264
 38 Cu   -0.01939   -0.02054    0.00217
 39 Cu   -0.02153   -0.00274   -0.03321
 40 Cu   -0.02441   -0.04488    0.00582
 41 Cu   -0.06263    0.03022   -0.03087
 42 Cu   -0.04965   -0.00142    0.06751
 43 Cu   -0.06880    0.01165    0.11350
 44 Cu   -0.02900    0.02975   -0.06318
 45 Cu    0.02302   -0.00491    0.04134
 46 Cu    0.01433    0.01729    0.01942
 47 Cu    0.00058   -0.00632   -0.01885
 48 Cu   -0.01944   -0.00637   -0.02818
 49 Cu    0.01788    0.00145   -0.03133
 50 Cu   -0.04665   -0.00390   -0.00611
 51 Cu   -0.00403    0.00661    0.06253
 52 Cu   -0.02703    0.00836    0.03327
 53 Cu   -0.04878    0.02754   -0.03133
 54 Cl    0.09283    0.03430    0.05598
 55 Cl   -0.08122   -0.03909   -0.07796
 56 Cl   -0.02944    0.04239   -0.06166
 57 Cl    0.02825   -0.03535    0.04734
 58 Cl   -0.00345   -0.08874   -0.12301
 59 Cl   -0.02076    0.10162    0.07254
 60 Cl   -0.09212    0.08907    0.08161
 61 Cl    0.09253   -0.07123   -0.11021
 62 Cl   -0.00073   -0.00310   -0.00982
 63 Cl    0.00403    0.00820    0.00217
 64 Cl    0.00891    0.02007    0.12962
 65 Cl   -0.01001   -0.01871   -0.12665
 66 Cl    0.00840   -0.00068   -0.05713
 67 Cl   -0.00890    0.00310    0.06232

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                          Cl           
                                       
                             Cl        
              Cl                       
             Cl                        
           Cu     CuCl  Cu             
                          Cl           
          Cl    CCu   CCu   Cu         
                                       
         Cu   CCu    CCu   Cu          
            CCu   CCu    CCu           
                                       
          Cu    CCu   CCu    Cu        
        Cu    CCu   CCu    Cu          
                                       
           CuCu   CCu   CCu            
          Cu   CCu    CCu   Cu         
                                       
         Cu   CCu   CCu    Cu          
           Cl                          
             Cu  ClCu     Cu           
                        Cl             
                       Cl              
        Cl                             
                                       
           Cl                          
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     2.030858    1.862606    9.763423    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.611775    0.513908   11.791539    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.209184    0.534311   11.769601    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.898078    1.828850   13.684247    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.587897    0.539153   15.559013    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.192674    0.535917   15.563355    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.936030    1.861467   17.463994    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.639863    0.576016   19.304034    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.221992    0.564404   19.393492    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.589662    3.101096   11.793937    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.591471    3.161839   15.552958    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.650547    3.214243   19.357154    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.301627    1.742873    9.904306    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.819573    0.515178   11.807689    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.122979    1.836274   13.690218    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.805678    0.538383   15.562512    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.167542    1.872405   17.434070    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.884481    0.606447   19.281396    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.682774    1.858547    9.859400    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.450292    4.489287    9.874771    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.192948    3.125171   11.762699    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.814972    3.122888   11.787190    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.495496    1.842871   13.673769    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.493462    4.444891   13.677896    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.197059    3.160485   15.561780    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.806337    3.150600   15.574544    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.522237    1.853404   17.459313    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.496938    4.479798   17.476239    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.236889    3.115000   19.366780    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.905159    3.198804   19.293217    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.782161    4.407043    9.944935    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.807630    6.997162    9.958438    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.523175    5.732055   11.804368    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.168337    5.752037   11.779968    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.884680    4.454714   13.664625    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.885009    7.067456   13.676515    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.567620    5.768708   15.548036    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.194774    5.762042   15.565729    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.873945    4.480764   17.450591    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.871421    7.088921   17.429787    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.393098    5.855747   19.332695    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.010079    5.743877   19.373265    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.034950    4.384731    9.879344    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.055514    7.024050    9.934670    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.755533    5.741337   11.774685    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.098759    4.442921   13.685636    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.102999    7.065873   13.679547    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.793486    5.776349   15.555208    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.099998    4.503448   17.444592    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.081596    7.091445   17.447740    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.661351    5.742042   19.475802    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.471248    7.041837    9.844528    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.498983    7.068916   13.675522    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.483954    7.070631   17.467637    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.618138    3.750005   21.108037    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.072722    3.838244    8.135254    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.517406   -0.821854   20.980262    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.171240    8.414582    8.257876    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.443923    4.690760   21.050064    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.253532    2.897794    8.185807    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.375798    0.153445    8.234207    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.314873    7.429343   20.998243    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.281765    1.834853   20.939884    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.406094    5.755872    8.297667    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.114037    5.814039    6.184424    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.591508    1.751844   23.045433    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.285880    5.562146   23.567305    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.394420    2.041281    5.670745    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:27:48 -4599.902383  -1.89
iter:   2 13:28:46 -4600.507821  -2.06  -1.90
iter:   3 13:29:45 -4594.863371  -3.12  -1.56
iter:   4 13:30:44 -4594.954079  -3.91  -2.40
iter:   5 13:31:44 -4594.865441c -4.26  -2.29
iter:   6 13:32:42 -4594.810804c -4.45  -2.43
iter:   7 13:33:51 -4594.807344c -4.74  -2.69
iter:   8 13:34:58 -4594.776681c -5.29  -2.71
iter:   9 13:36:08 -4594.811934c -4.39  -2.81
iter:  10 13:37:12 -4594.779726c -4.87  -2.86
iter:  11 13:38:10 -4594.776256c -5.39  -2.97
iter:  12 13:39:07 -4594.767199c -5.92  -3.22
iter:  13 13:40:16 -4594.768577c -6.12  -3.22
iter:  14 13:41:13 -4594.771370c -6.63  -3.30
iter:  15 13:42:10 -4594.767994c -5.68  -3.34
iter:  16 13:43:08 -4594.765430c -5.71  -3.42
iter:  17 13:44:06 -4594.769250c -6.67  -3.55
iter:  18 13:45:07 -4594.767990c -6.91  -3.64
iter:  19 13:46:08 -4594.768060c -6.65  -3.54
iter:  20 13:47:10 -4594.771776c -6.29  -3.77
iter:  21 13:48:09 -4594.770249c -6.88  -3.79
iter:  22 13:49:08 -4594.769451c -7.35  -3.95
iter:  23 13:50:07 -4594.770802c -7.21  -3.99
iter:  24 13:51:20 -4594.769220c -6.85  -4.04c
iter:  25 13:52:31 -4594.769798c -7.22  -4.20c
iter:  26 13:53:31 -4594.769955c -7.78c -4.18c

Converged after 26 iterations.

Dipole moment: (-22.803848, -30.258278, 0.003541) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +504.227435
Potential:     -535.015388
External:        +0.000000
XC:            -4562.473170
Entropy (-ST):   -1.295784
Local:           -0.860940
--------------------------
Free energy:   -4595.417847
Extrapolated:  -4594.769955

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -1.14486    1.67961
  0   345     -1.14222    1.67242
  0   346     -1.11923    1.60451
  0   347     -1.07373    1.44039

  1   344     -1.12537    1.62362
  1   345     -1.10882    1.57045
  1   346     -1.03564    1.27501
  1   347     -1.01969    1.19981


Fermi level: -0.97918

No gap

Forces in eV/Ang:
  0 Cu    0.03114    0.03706    0.03288
  1 Cu   -0.02103    0.01195    0.01904
  2 Cu    0.04349   -0.03376    0.02103
  3 Cu   -0.00401   -0.00058   -0.00545
  4 Cu   -0.01825   -0.00319    0.02685
  5 Cu    0.02371   -0.01064    0.00563
  6 Cu    0.01500   -0.02642    0.06607
  7 Cu    0.04628    0.00212   -0.08725
  8 Cu    0.00204   -0.01121   -0.04400
  9 Cu    0.00927    0.01472    0.02405
 10 Cu   -0.01173   -0.00935    0.01083
 11 Cu    0.04020   -0.01850   -0.06619
 12 Cu    0.01864    0.04542    0.02928
 13 Cu    0.01853    0.01512    0.01703
 14 Cu    0.00668   -0.02076    0.01033
 15 Cu    0.00509    0.00609   -0.02325
 16 Cu    0.01342    0.03009   -0.03696
 17 Cu   -0.03607   -0.05563   -0.03142
 18 Cu    0.02315   -0.04241    0.03894
 19 Cu    0.02488   -0.00648    0.02855
 20 Cu    0.02866   -0.00515    0.04764
 21 Cu    0.02272    0.01806   -0.01316
 22 Cu    0.03794   -0.00005   -0.00181
 23 Cu   -0.00039   -0.00710   -0.00599
 24 Cu    0.00074    0.00473    0.00520
 25 Cu    0.02368    0.00376   -0.01142
 26 Cu   -0.03110    0.00231   -0.02875
 27 Cu   -0.02970    0.00405   -0.04716
 28 Cu   -0.02643    0.00383   -0.03033
 29 Cu   -0.01387    0.01962   -0.02304
 30 Cu    0.01567   -0.02534    0.02318
 31 Cu    0.03435    0.04969    0.03273
 32 Cu   -0.01298   -0.03352    0.04128
 33 Cu    0.03229   -0.00295    0.02965
 34 Cu   -0.02683   -0.00502    0.00981
 35 Cu   -0.00332   -0.00723    0.02269
 36 Cu   -0.00741    0.02027   -0.01123
 37 Cu   -0.03447    0.00124   -0.00209
 38 Cu   -0.02253   -0.02276    0.01331
 39 Cu   -0.01600   -0.01240   -0.01510
 40 Cu   -0.01472   -0.04805   -0.02676
 41 Cu   -0.02133    0.04397   -0.03597
 42 Cu   -0.03936    0.01690    0.06660
 43 Cu   -0.05200   -0.00038    0.08644
 44 Cu   -0.01864    0.03221   -0.06856
 45 Cu    0.01309    0.00824   -0.01212
 46 Cu    0.01970    0.00224   -0.02815
 47 Cu    0.00186   -0.00015    0.00328
 48 Cu   -0.01019   -0.01680   -0.02478
 49 Cu    0.02024   -0.01288   -0.02114
 50 Cu   -0.02661   -0.03503   -0.03488
 51 Cu    0.00020    0.00518    0.04969
 52 Cu   -0.02461    0.01053   -0.00652
 53 Cu   -0.04459    0.03111   -0.02125
 54 Cl    0.06716    0.01065   -0.06972
 55 Cl   -0.06327   -0.00527    0.07334
 56 Cl   -0.06263    0.03834   -0.02400
 57 Cl    0.06301   -0.03834    0.02398
 58 Cl   -0.00126   -0.09810   -0.06355
 59 Cl   -0.00725    0.10258    0.06172
 60 Cl   -0.02953    0.03077    0.04978
 61 Cl    0.02793   -0.02325   -0.04922
 62 Cl    0.06938    0.01411   -0.03088
 63 Cl   -0.06551   -0.00753    0.03474
 64 Cl    0.00694    0.02472    0.14509
 65 Cl   -0.00782   -0.02234   -0.14581
 66 Cl    0.01205    0.00542   -0.06766
 67 Cl   -0.01150   -0.00313    0.06901

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                          Cl           
                                       
                             Cl        
              Cl                       
             Cl     Cl                 
           Cu     Cu    Cu             
                          Cl           
          Cl    CCu   CCu   Cu         
                                       
         Cu   CCu   CuCu   Cu          
            CCu   CCu   CuCu           
                                       
          Cu    CCu   CCu   Cu         
         Cu   CCu   CCu    Cu          
                                       
           CuCu   CCu   CCu            
          Cu   CCu    CCu   Cu         
                                       
         Cu   CCu   CCu    Cu          
           Cl                          
             Cu    Cu     Cu           
                 Cl     Cl             
                       Cl              
        Cl                             
                                       
           Cl                          
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     2.071697    1.867078    9.757247    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.618902    0.504793   11.814250    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.213145    0.543812   11.795008    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.901898    1.830801   13.697236    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.592071    0.534701   15.542606    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.194763    0.537121   15.545569    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.949842    1.861994   17.430168    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.649232    0.575165   19.252343    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.237220    0.556717   19.369469    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.595460    3.088241   11.818523    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.593196    3.166278   15.530239    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.654215    3.215464   19.324262    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.340717    1.743065    9.924312    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.831814    0.511534   11.835850    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.126570    1.830272   13.706346    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.806394    0.539408   15.547593    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.174549    1.878312   17.403824    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.886193    0.614599   19.255193    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.723377    1.862629    9.886757    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.442451    4.499666    9.901038    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.196475    3.128511   11.781275    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.822344    3.119878   11.817689    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.492944    1.842928   13.689218    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.485019    4.440083   13.693089    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.205492    3.165021   15.547085    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.805180    3.151079   15.564799    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.536628    1.855491   17.432952    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.492679    4.476095   17.457721    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.244466    3.104869   19.341366    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.912250    3.206980   19.254549    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.773588    4.397904    9.985590    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.804583    6.986219    9.986355    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.515967    5.725786   11.833911    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.154134    5.749850   11.806369    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.885743    4.454198   13.674863    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.884225    7.066431   13.691813    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.563852    5.774689   15.531938    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.197451    5.761947   15.550926    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.866961    4.483194   17.418789    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.860650    7.092270   17.400987    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.357127    5.851708   19.311733    ( 0.0000,  0.0000,  0.0000)
  41 Cu     2.969447    5.739066   19.347688    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.031076    4.384784    9.912489    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.046190    7.024704    9.986509    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.741914    5.739939   11.807682    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.096956    4.438161   13.708632    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.098904    7.069965   13.696361    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.789785    5.774364   15.542561    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.092900    4.515112   17.418484    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.074141    7.101482   17.423989    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.621608    5.737204   19.481629    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.456500    7.048273    9.869504    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.497331    7.067311   13.693831    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.480693    7.060407   17.442177    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.638629    3.763738   21.100016    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.052103    3.825229    8.140914    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.526119   -0.811685   20.931057    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.162404    8.406690    8.305958    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.461732    4.672440   21.004161    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.233759    2.917900    8.226732    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.352618    0.219910    8.271082    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.337969    7.368222   20.961227    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.259798    1.811601   20.894358    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.428476    5.780456    8.341585    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.116176    5.824085    6.248588    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.589001    1.742558   22.979014    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.290836    5.564110   23.525232    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.389678    2.040427    5.711843    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:55:14 -4604.409293  -1.54
iter:   2 13:56:12 -4600.513920  -1.82  -1.78
iter:   3 13:57:27 -4595.043977  -3.06  -1.57
iter:   4 13:58:30 -4595.159641  -3.74  -2.28
iter:   5 13:59:41 -4595.015187c -4.04  -2.18
iter:   6 14:00:46 -4594.914498c -4.29  -2.30
iter:   7 14:01:49 -4594.894263c -4.29  -2.52
iter:   8 14:02:57 -4594.827086c -4.79  -2.54
iter:   9 14:04:04 -4594.877898c -4.34  -2.60
iter:  10 14:04:59 -4594.834903c -4.14  -2.68
iter:  11 14:05:58 -4594.826570c -5.17  -2.82
iter:  12 14:07:13 -4594.813203c -5.41  -3.03
iter:  13 14:08:13 -4594.814466c -6.12  -3.08
iter:  14 14:09:20 -4594.819771c -4.81  -3.16
iter:  15 14:10:20 -4594.820655c -5.58  -3.06
iter:  16 14:11:15 -4594.813949c -5.95  -3.23
iter:  17 14:12:32 -4594.812581c -6.07  -3.47
iter:  18 14:13:34 -4594.817332c -6.48  -3.55
iter:  19 14:14:32 -4594.816591c -6.53  -3.59
iter:  20 14:15:39 -4594.815485c -5.60  -3.67
iter:  21 14:16:41 -4594.816689c -6.42  -3.74
iter:  22 14:17:38 -4594.814625c -6.57  -3.98
iter:  23 14:19:22 -4594.814353c -7.12  -4.02c
iter:  24 14:20:40 -4594.815463c -7.89c -4.08c

Converged after 24 iterations.

Dipole moment: (-25.806539, -34.346717, 0.004379) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +511.982814
Potential:     -541.042044
External:        +0.000000
XC:            -4564.288633
Entropy (-ST):   -1.278735
Local:           -0.828233
--------------------------
Free energy:   -4595.454831
Extrapolated:  -4594.815463

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -1.14682    1.68995
  0   345     -1.14022    1.67225
  0   346     -1.11632    1.60141
  0   347     -1.07769    1.46383

  1   344     -1.12294    1.62211
  1   345     -1.10847    1.57577
  1   346     -1.01978    1.20952
  1   347     -1.00635    1.14450


Fermi level: -0.97725

No gap

Forces in eV/Ang:
  0 Cu   -0.00562    0.09777    0.07902
  1 Cu   -0.01682    0.02361    0.01717
  2 Cu    0.03789   -0.04382   -0.00026
  3 Cu   -0.01041   -0.01094   -0.05515
  4 Cu   -0.02845    0.02093    0.10868
  5 Cu    0.01743   -0.01588    0.07610
  6 Cu   -0.00606   -0.02950    0.10941
  7 Cu    0.02399    0.02666   -0.06210
  8 Cu   -0.02125    0.01414   -0.03362
  9 Cu   -0.00837    0.03950    0.02726
 10 Cu   -0.00014   -0.03031    0.10400
 11 Cu    0.02949   -0.06337   -0.09358
 12 Cu   -0.04358    0.10575    0.05886
 13 Cu   -0.00713    0.03420   -0.01172
 14 Cu    0.00468   -0.00293   -0.04452
 15 Cu    0.00997    0.01376    0.02138
 16 Cu    0.03935    0.02505   -0.01812
 17 Cu   -0.04474   -0.09209   -0.03749
 18 Cu   -0.03617   -0.06391    0.04243
 19 Cu   -0.03011   -0.04761   -0.06876
 20 Cu    0.04753   -0.02866    0.02678
 21 Cu    0.02646    0.02616   -0.03393
 22 Cu    0.07347    0.00523   -0.06888
 23 Cu    0.04655    0.01045   -0.07772
 24 Cu   -0.04577   -0.01321    0.07288
 25 Cu    0.04427    0.00179    0.01245
 26 Cu   -0.08065   -0.00650    0.01155
 27 Cu   -0.04655    0.02726   -0.02371
 28 Cu    0.02340    0.03309    0.05233
 29 Cu   -0.07400    0.02425    0.07632
 30 Cu    0.09057   -0.03465   -0.09751
 31 Cu    0.05535    0.09434    0.01382
 32 Cu   -0.04140   -0.03078    0.03414
 33 Cu    0.08222    0.00588   -0.00405
 34 Cu   -0.04858   -0.00424   -0.01800
 35 Cu   -0.00607   -0.01551   -0.02477
 36 Cu   -0.00439    0.00197    0.04472
 37 Cu   -0.06956   -0.00466    0.05933
 38 Cu   -0.02841   -0.03057    0.04011
 39 Cu    0.00342   -0.03038    0.01884
 40 Cu    0.01820   -0.07858   -0.08978
 41 Cu    0.04755    0.07104   -0.05197
 42 Cu   -0.03355    0.04153    0.07018
 43 Cu   -0.03316   -0.01827    0.05266
 44 Cu    0.00131    0.03756   -0.10187
 45 Cu    0.00130    0.02899   -0.10839
 46 Cu    0.03103   -0.02087   -0.11447
 47 Cu    0.00687    0.00876    0.04986
 48 Cu    0.01017   -0.03795   -0.01740
 49 Cu    0.02502   -0.03639   -0.00565
 50 Cu    0.01295   -0.09589   -0.08759
 51 Cu    0.01580   -0.01141    0.03513
 52 Cu   -0.02105    0.01752   -0.08227
 53 Cu   -0.04058    0.04273    0.00452
 54 Cl    0.05984   -0.03299   -0.24073
 55 Cl   -0.06392    0.04883    0.27136
 56 Cl   -0.14194    0.05568    0.03461
 57 Cl    0.14552   -0.06510   -0.02297
 58 Cl   -0.00584   -0.13043    0.00140
 59 Cl    0.01466    0.12819    0.05318
 60 Cl    0.03096   -0.10888    0.00152
 61 Cl   -0.03528    0.09874    0.01842
 62 Cl    0.14377    0.05295   -0.03637
 63 Cl   -0.13716   -0.04566    0.05215
 64 Cl    0.00231    0.02699    0.16530
 65 Cl   -0.00341   -0.02278   -0.16783
 66 Cl    0.01333    0.00528   -0.06071
 67 Cl   -0.01282   -0.00333    0.06064

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                          Cl           
                                       
                             Cl        
              Cl                       
             Cl                        
           Cu     CuCl  Cu             
                          Cl           
          Cl    CCu   CCu   Cu         
                                       
         Cu   CCu   CuCu   Cu          
            CCu   CCu   CuCu           
                                       
          Cu    CCu   CCu   Cu         
         Cu   CCu   CCu    Cu          
                                       
           CuCu   CCu   CCu            
          Cu   CuCu   CCu   Cu         
                                       
         Cu   CCu   CCu    Cu          
           Cl                          
             Cu  ClCu     Cu           
                        Cl             
                       Cl              
        Cl                             
                                       
           Cl                          
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     2.078762    1.876848    9.763259    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.618006    0.505634   11.819145    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.217860    0.541137   11.799119    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.901645    1.830264   13.694607    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.590161    0.535561   15.549389    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.196971    0.535818   15.549040    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.951942    1.859238   17.435651    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.653572    0.577940   19.237175    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.237572    0.556665   19.361839    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.595888    3.089642   11.824287    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.593279    3.164425   15.535281    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.658207    3.210047   19.310033    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.345268    1.751763    9.934879    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.833836    0.513812   11.838910    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.127692    1.828636   13.705396    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.807411    0.540791   15.546636    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.178857    1.881799   17.398101    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.884704    0.609017   19.244212    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.728423    1.857815    9.895917    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.440154    4.497735    9.900753    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.201501    3.126665   11.786841    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.826193    3.121879   11.818823    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.499171    1.843375   13.685905    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.487363    4.439955   13.688982    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.203215    3.164836   15.550875    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.809015    3.151357   15.564217    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.532261    1.855357   17.429683    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.487581    4.477744   17.452429    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.246145    3.105614   19.340427    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.909811    3.209888   19.251403    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.777208    4.393885    9.987272    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.806653    6.991471    9.995750    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.511458    5.721725   11.840897    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.158689    5.749908   11.810270    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.881487    4.453690   13.675051    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.883545    7.064882   13.692558    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.562709    5.776232   15.532907    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.191622    5.761560   15.553508    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.863047    4.480672   17.417931    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.858647    7.090289   17.398395    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.351222    5.844399   19.298827    ( 0.0000,  0.0000,  0.0000)
  41 Cu     2.965284    5.744254   19.337902    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.026647    4.388537    9.924886    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.041044    7.022609   10.000979    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.739394    5.743295   11.802624    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.096977    4.439833   13.703279    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.101062    7.069033   13.689162    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.789734    5.774705   15.544792    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.092358    4.513574   17.413242    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.075634    7.099742   17.419772    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.615397    5.727569   19.474845    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.455833    7.048235    9.877518    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.494887    7.068673   13.689931    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.475847    7.062824   17.438400    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.646632    3.764394   21.078684    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.043803    3.826035    8.164460    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.515826   -0.804232   20.923204    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.173068    8.399021    8.314660    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.465053    4.655948   20.993829    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.230534    2.934726    8.240288    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.352854    0.224164    8.277638    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.337313    7.364135   20.956136    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.269017    1.811812   20.880268    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.419989    5.781217    8.356617    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.116809    5.828514    6.275972    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.588203    1.738635   22.951024    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.292984    5.564983   23.511700    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.387601    2.039963    5.725244    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:22:15 -4594.906868  -2.88
iter:   2 14:23:10 -4595.375570  -3.76  -2.66
iter:   3 14:24:05 -4595.023006  -4.31  -2.27
iter:   4 14:25:01 -4594.898331  -4.79  -2.60
iter:   5 14:26:34 -4594.896167c -5.45  -2.86
iter:   6 14:27:42 -4594.872082c -3.90  -2.88
iter:   7 14:28:45 -4594.891276c -4.56  -2.63
iter:   8 14:29:47 -4594.874004c -5.20  -3.02
iter:   9 14:30:48 -4594.861234c -4.81  -3.03
iter:  10 14:31:53 -4594.871176c -5.98  -3.26
iter:  11 14:32:53 -4594.863520c -6.30  -3.37
iter:  12 14:33:55 -4594.863493c -6.35  -3.40
iter:  13 14:34:57 -4594.864044c -6.56  -3.52
iter:  14 14:35:56 -4594.861009c -5.65  -3.61
iter:  15 14:36:53 -4594.862155c -6.21  -3.78
iter:  16 14:38:00 -4594.864021c -6.59  -3.99
iter:  17 14:38:58 -4594.862721c -7.48c -4.02c

Converged after 17 iterations.

Dipole moment: (-26.601378, -34.663839, 0.003448) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +513.043601
Potential:     -541.709732
External:        +0.000000
XC:            -4564.773870
Entropy (-ST):   -1.275521
Local:           -0.784959
--------------------------
Free energy:   -4595.500482
Extrapolated:  -4594.862721

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -1.14613    1.68888
  0   345     -1.14061    1.67411
  0   346     -1.11483    1.59755
  0   347     -1.08070    1.47669

  1   344     -1.12228    1.62096
  1   345     -1.10857    1.57703
  1   346     -1.01791    1.20193
  1   347     -1.00334    1.13114


Fermi level: -0.97696

No gap

Forces in eV/Ang:
  0 Cu   -0.02226    0.01663    0.06825
  1 Cu   -0.00523    0.02256   -0.00354
  2 Cu    0.00264   -0.01153   -0.00594
  3 Cu    0.00988   -0.01455   -0.00419
  4 Cu   -0.00437    0.01352    0.04700
  5 Cu    0.00398   -0.01051    0.01679
  6 Cu    0.01091   -0.00818    0.04670
  7 Cu   -0.01928    0.00289   -0.00855
  8 Cu   -0.01008   -0.01753    0.00155
  9 Cu    0.01646    0.04312    0.01117
 10 Cu    0.00799   -0.01639    0.04340
 11 Cu    0.00049   -0.04342   -0.05927
 12 Cu   -0.04648    0.07560    0.00769
 13 Cu   -0.00140    0.01774   -0.01347
 14 Cu    0.01610    0.00740   -0.01344
 15 Cu   -0.00114    0.00965    0.01363
 16 Cu   -0.01585    0.00614    0.01509
 17 Cu   -0.03179   -0.07139   -0.00185
 18 Cu   -0.04452   -0.06791    0.02475
 19 Cu    0.02272   -0.02544   -0.01402
 20 Cu    0.02632   -0.01275    0.02024
 21 Cu    0.00736    0.01931   -0.02582
 22 Cu    0.03436    0.00651   -0.02057
 23 Cu    0.02694    0.01641   -0.02320
 24 Cu   -0.02705   -0.01831    0.02079
 25 Cu    0.01288    0.00659   -0.00215
 26 Cu   -0.03745    0.00299    0.02270
 27 Cu   -0.02516    0.01139   -0.01915
 28 Cu   -0.01913    0.02641    0.01898
 29 Cu    0.00683   -0.04619   -0.01889
 30 Cu   -0.01027    0.04580    0.02607
 31 Cu    0.03396    0.07218   -0.00024
 32 Cu    0.01589   -0.00888   -0.01825
 33 Cu    0.03553   -0.00613   -0.02251
 34 Cu   -0.01370   -0.00902    0.00168
 35 Cu    0.00213   -0.01109   -0.01417
 36 Cu   -0.01513   -0.00881    0.01530
 37 Cu   -0.03404   -0.00779    0.01738
 38 Cu   -0.00846   -0.01824    0.02983
 39 Cu    0.00097   -0.01881    0.01267
 40 Cu    0.04502   -0.06789   -0.00196
 41 Cu    0.04674    0.06733   -0.02104
 42 Cu    0.00308    0.04570    0.06065
 43 Cu    0.01680   -0.00518    0.01168
 44 Cu   -0.01173    0.00884   -0.04875
 45 Cu   -0.00945    0.01507   -0.04321
 46 Cu    0.00542   -0.01322   -0.04644
 47 Cu   -0.01050    0.01358    0.00253
 48 Cu   -0.01452   -0.04314   -0.01188
 49 Cu    0.00349   -0.02528    0.00235
 50 Cu    0.02280   -0.01894   -0.06576
 51 Cu    0.00696    0.01651    0.00473
 52 Cu   -0.00383    0.01108   -0.01680
 53 Cu   -0.00318    0.01335    0.00655
 54 Cl    0.04737    0.03114   -0.04100
 55 Cl   -0.04110   -0.02924    0.02709
 56 Cl   -0.05959   -0.00644    0.01551
 57 Cl    0.05916    0.00719   -0.02233
 58 Cl    0.01815   -0.08055   -0.04131
 59 Cl   -0.02559    0.08459    0.03387
 60 Cl    0.02233   -0.06087    0.03350
 61 Cl   -0.01983    0.06123   -0.03607
 62 Cl    0.06733    0.03905   -0.02267
 63 Cl   -0.06629   -0.03444    0.02522
 64 Cl   -0.00967    0.01077    0.18326
 65 Cl    0.00894   -0.00960   -0.18084
 66 Cl    0.01169   -0.00597   -0.05149
 67 Cl   -0.01188    0.01016    0.05635

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                          Cl           
                                       
                             Cl        
              Cl                       
             Cl                        
           Cu     CuCl  Cu             
                          Cl           
          Cl    CCu   CCu   Cu         
                                       
         Cu   CCu   CuCu   Cu          
            CCu   CCu   CuCu           
                                       
          Cu    CCu   CCu   Cu         
         Cu   CCu   CCu    Cu          
                                       
           CuCu   CCu   CCu            
          Cu   CuCu   CCu   Cu         
                                       
         Cu   CCu   CCu    Cu          
           Cl                          
             Cu  ClCu     Cu           
                        Cl             
                       Cl              
        Cl                             
                                       
           Cl                          
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     2.085176    1.885717    9.768718    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.617192    0.506397   11.823588    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.222141    0.538709   11.802851    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.901416    1.829777   13.692219    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.588426    0.536341   15.555547    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.198975    0.534635   15.552191    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.953848    1.856735   17.440629    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.657512    0.580459   19.223404    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.237891    0.556618   19.354913    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.596277    3.090915   11.829519    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.593355    3.162743   15.539857    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.661830    3.205129   19.297115    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.349400    1.759660    9.944472    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.835672    0.515880   11.841688    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.128709    1.827152   13.704532    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808335    0.542047   15.545767    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.182768    1.884965   17.392906    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.883352    0.603949   19.234243    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.733003    1.853445    9.904233    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.438069    4.495981    9.900493    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.206064    3.124989   11.791895    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.829687    3.123696   11.819853    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.504823    1.843781   13.682897    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.489492    4.439839   13.685253    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.201148    3.164668   15.554315    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.812497    3.151611   15.563688    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.528297    1.855235   17.426715    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.482952    4.479242   17.447625    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.247669    3.106290   19.339574    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.907596    3.212529   19.248547    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.780493    4.390236    9.988799    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.808532    6.996238   10.004279    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.507364    5.718038   11.847240    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.162824    5.749961   11.813812    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.877623    4.453228   13.675222    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.882928    7.063476   13.693234    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.561671    5.777633   15.533786    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.186331    5.761209   15.555852    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.859493    4.478383   17.417153    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.856829    7.088492   17.396043    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.345861    5.837765   19.287111    ( 0.0000,  0.0000,  0.0000)
  41 Cu     2.961505    5.748964   19.329018    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.022627    4.391943    9.936141    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.036372    7.020708   10.014116    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.737107    5.746341   11.798033    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.096995    4.441351   13.698420    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.103022    7.068187   13.682626    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.789689    5.775014   15.546818    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.091867    4.512178   17.408484    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.076990    7.098162   17.415943    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.609759    5.718822   19.468686    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.455227    7.048201    9.884794    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.492668    7.069908   13.686392    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.471448    7.065019   17.434971    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.653897    3.764990   21.059318    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.036267    3.826767    8.185837    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.506482   -0.797466   20.916075    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.182749    8.392059    8.322561    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.468067    4.640977   20.984450    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.227607    2.950002    8.252595    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.353069    0.228026    8.283590    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.336717    7.360425   20.951515    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.277387    1.812004   20.867478    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.412284    5.781908    8.370263    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.117384    5.832534    6.300833    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.587478    1.735074   22.925613    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.294934    5.565776   23.499415    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.385716    2.039541    5.737410    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:40:34 -4595.095896  -2.96
iter:   2 14:41:33 -4597.582831  -3.21  -2.43
iter:   3 14:42:46 -4595.349169  -3.54  -1.82
iter:   4 14:43:46 -4594.989910  -4.27  -2.40
iter:   5 14:44:51 -4594.963091  -5.25  -2.71
iter:   6 14:46:15 -4594.888001c -4.70  -2.78
iter:   7 14:47:12 -4594.924255c -5.15  -2.98
iter:   8 14:48:10 -4594.914401c -4.52  -2.96
iter:   9 14:49:08 -4594.902718c -5.44  -2.70
iter:  10 14:50:04 -4594.883824c -5.32  -2.88
iter:  11 14:51:02 -4594.882876c -5.87  -3.25
iter:  12 14:51:59 -4594.884627c -6.60  -3.59
iter:  13 14:53:05 -4594.884746c -6.18  -3.64
iter:  14 14:54:10 -4594.882651c -6.69  -3.78
iter:  15 14:55:20 -4594.885390c -6.60  -3.82
iter:  16 14:56:18 -4594.885115c -7.30  -4.02c
iter:  17 14:57:23 -4594.884795c -7.12  -4.12c
iter:  18 14:58:26 -4594.885157c -7.95c -4.12c

Converged after 18 iterations.

Dipole moment: (-27.337216, -34.943914, 0.003926) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +515.846949
Potential:     -543.961187
External:        +0.000000
XC:            -4565.365264
Entropy (-ST):   -1.269834
Local:           -0.770739
--------------------------
Free energy:   -4595.520074
Extrapolated:  -4594.885157

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -1.14523    1.68773
  0   345     -1.14140    1.67749
  0   346     -1.11336    1.59431
  0   347     -1.08278    1.48643

  1   344     -1.12171    1.62064
  1   345     -1.10938    1.58128
  1   346     -1.01540    1.19207
  1   347     -0.99994    1.11668


Fermi level: -0.97650

No gap

Forces in eV/Ang:
  0 Cu   -0.02692   -0.04436    0.06264
  1 Cu    0.00861    0.02426   -0.01263
  2 Cu   -0.02660    0.01353   -0.00412
  3 Cu    0.02492   -0.01635    0.02798
  4 Cu    0.01350    0.00871    0.00442
  5 Cu   -0.00772   -0.00488   -0.02297
  6 Cu    0.02518    0.00970   -0.01077
  7 Cu   -0.05136   -0.01588    0.02346
  8 Cu    0.00024   -0.03901    0.02933
  9 Cu    0.03331    0.04487    0.00782
 10 Cu    0.01478   -0.00501    0.00074
 11 Cu   -0.02192   -0.03231   -0.03857
 12 Cu   -0.04772    0.05713   -0.02435
 13 Cu    0.00497    0.00661   -0.00774
 14 Cu    0.02518    0.01627    0.00491
 15 Cu   -0.00712    0.00606    0.01032
 16 Cu   -0.05505   -0.00874    0.03293
 17 Cu   -0.02291   -0.05686    0.02270
 18 Cu   -0.04814   -0.06828    0.01350
 19 Cu    0.06900   -0.00407    0.02988
 20 Cu    0.01527   -0.00377    0.01892
 21 Cu   -0.00346    0.01511   -0.01310
 22 Cu    0.00831    0.00639    0.01081
 23 Cu    0.01365    0.02114    0.01171
 24 Cu   -0.01434   -0.02247   -0.01485
 25 Cu   -0.00961    0.00992   -0.01456
 26 Cu   -0.00588    0.00979    0.02307
 27 Cu   -0.01391    0.00244   -0.02007
 28 Cu   -0.05480    0.01664   -0.00862
 29 Cu    0.07911   -0.10661   -0.10650
 30 Cu   -0.10141    0.11530    0.13820
 31 Cu    0.01868    0.05535   -0.00981
 32 Cu    0.05613    0.00819   -0.05178
 33 Cu    0.00159   -0.01520   -0.02910
 34 Cu    0.01140   -0.01252    0.01554
 35 Cu    0.00601   -0.00734   -0.01085
 36 Cu   -0.02369   -0.01807   -0.00442
 37 Cu   -0.01057   -0.00928   -0.01185
 38 Cu    0.00339   -0.00961    0.01413
 39 Cu   -0.00301   -0.01157    0.00027
 40 Cu    0.06432   -0.06364    0.05735
 41 Cu    0.04369    0.06303   -0.00154
 42 Cu    0.03170    0.05359    0.06001
 43 Cu    0.05369    0.00509   -0.00987
 44 Cu   -0.02254   -0.01467    0.00161
 45 Cu   -0.01850    0.00318    0.00071
 46 Cu   -0.01369   -0.00792   -0.00166
 47 Cu   -0.02340    0.01609   -0.02965
 48 Cu   -0.03212   -0.04658   -0.01694
 49 Cu   -0.01826   -0.01945    0.00064
 50 Cu    0.02288    0.03819   -0.05280
 51 Cu   -0.00148    0.03459   -0.02048
 52 Cu    0.01089    0.00437    0.02493
 53 Cu    0.02771   -0.01018    0.00171
 54 Cl    0.02524    0.07355    0.09524
 55 Cl   -0.01190   -0.08127   -0.14388
 56 Cl   -0.03075   -0.04796    0.01260
 57 Cl    0.02669    0.05357   -0.03143
 58 Cl    0.01619   -0.03650   -0.05450
 59 Cl   -0.03338    0.04283    0.01190
 60 Cl    0.02067   -0.05029    0.04930
 61 Cl   -0.01204    0.05364   -0.06675
 62 Cl    0.02629    0.03187   -0.01070
 63 Cl   -0.02780   -0.02945    0.00693
 64 Cl   -0.01372    0.00757    0.19214
 65 Cl    0.01258   -0.00496   -0.18825
 66 Cl    0.01157   -0.00820   -0.05213
 67 Cl   -0.01125    0.01113    0.06038

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                          Cl           
                                       
                             Cl        
                                       
             CCl                       
           Cu     Cu Cl Cu             
                          Cl           
          Cl    CCu   CCu   Cu         
                                       
         Cu   CCu   CuCu   Cu          
            CCu   CCu   CuCu           
                                       
          Cu    CCu   CCu   Cu         
         Cu   CCu   CCu    Cu          
                                       
           CuCu   CCu   CCu            
          Cu   CuCu   CCu   Cu         
                                       
         Cu   CCu   CCu    Cu          
           Cl                          
             Cu Cl Cu     Cu           
                        Cl             
                       Cl              
        Cl                             
                                       
           Cl                          
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     2.097666    1.891382    9.781309    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.617905    0.508332   11.832593    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.224992    0.539606   11.813855    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.904954    1.827859   13.696828    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.589052    0.536815   15.558455    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.200907    0.532959   15.547797    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.961382    1.854720   17.436436    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.656616    0.581308   19.201149    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.243011    0.548175   19.346333    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.601723    3.094201   11.842552    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.595444    3.161300   15.538528    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.662913    3.195159   19.272143    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.355047    1.777980    9.955730    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.842153    0.517953   11.850995    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.133733    1.825440   13.708942    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808628    0.544372   15.541357    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.181195    1.888657   17.383429    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.878027    0.592528   19.220669    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.739825    1.840257    9.920061    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.440552    4.493142    9.907609    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.214157    3.123392   11.805525    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.835126    3.127163   11.827330    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.511638    1.844865   13.685536    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.491288    4.440949   13.686865    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.199350    3.163005   15.552120    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.815029    3.153335   15.558023    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.526788    1.856782   17.418382    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.474738    4.480407   17.434185    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.246198    3.109286   19.333726    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.913313    3.205441   19.226926    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.773280    4.396820   10.012794    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.813744    7.006474   10.017870    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.508756    5.713624   11.855777    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.164105    5.747698   11.822203    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.874819    4.450949   13.680689    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.882848    7.060824   13.697434    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.556754    5.779043   15.529479    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.179716    5.759861   15.552467    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.854190    4.474963   17.409729    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.850980    7.086057   17.386290    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.341090    5.819607   19.276485    ( 0.0000,  0.0000,  0.0000)
  41 Cu     2.955140    5.761907   19.314243    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.022164    4.402847    9.961712    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.036660    7.019389   10.037181    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.729471    5.748199   11.801537    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.094568    4.442314   13.699615    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.102662    7.067638   13.679674    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.786027    5.776686   15.541663    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.086088    4.508238   17.394614    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.075720    7.096015   17.406081    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.598022    5.712541   19.456202    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.449485    7.055830    9.894835    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.490955    7.071509   13.690667    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.468693    7.064076   17.424151    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.670393    3.776114   21.046940    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.020902    3.816497    8.194585    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.490576   -0.791584   20.902661    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.198503    8.387075    8.334560    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.475400    4.614291   20.961138    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.217999    2.977763    8.273886    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.350190    0.238659    8.301594    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.340188    7.351518   20.933372    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.289763    1.812030   20.845281    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.400792    5.783542    8.392873    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.117028    5.840206    6.364915    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.587448    1.728384   22.861013    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.299555    5.566171   23.470907    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.381256    2.040139    5.766647    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:00:18 -4596.198424  -2.37
iter:   2 15:01:16 -4598.120711  -2.52  -2.14
iter:   3 15:02:38 -4595.023427  -3.39  -1.68
iter:   4 15:03:40 -4594.937681  -4.34  -2.39
iter:   5 15:04:39 -4594.932608c -4.89  -2.62
iter:   6 15:05:54 -4594.926728c -4.60  -2.68
iter:   7 15:07:05 -4594.929329c -5.15  -2.84
iter:   8 15:08:07 -4594.941402c -4.74  -2.92
iter:   9 15:09:20 -4594.928737c -5.03  -3.05
iter:  10 15:10:28 -4594.933695c -5.74  -3.21
iter:  11 15:11:34 -4594.936464c -5.25  -3.20
iter:  12 15:12:38 -4594.931084c -6.39  -3.48
iter:  13 15:13:45 -4594.931610c -6.51  -3.53
iter:  14 15:14:42 -4594.933046c -7.21  -3.52
iter:  15 15:15:41 -4594.931374c -5.63  -3.62
iter:  16 15:16:48 -4594.932317c -6.48  -3.67
iter:  17 15:17:46 -4594.932692c -7.15  -3.96
iter:  18 15:18:44 -4594.932706c -7.49c -4.00
iter:  19 15:19:51 -4594.931563c -7.41c -4.07c

Converged after 19 iterations.

Dipole moment: (-28.729161, -35.490436, 0.003639) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +518.769603
Potential:     -546.130176
External:        +0.000000
XC:            -4566.164351
Entropy (-ST):   -1.260641
Local:           -0.776318
--------------------------
Free energy:   -4595.561883
Extrapolated:  -4594.931563

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -1.14534    1.68909
  0   345     -1.14107    1.67772
  0   346     -1.10897    1.58125
  0   347     -1.08480    1.49564

  1   344     -1.11942    1.61480
  1   345     -1.11047    1.58620
  1   346     -1.01066    1.17111
  1   347     -0.99106    1.07469


Fermi level: -0.97610

No gap

Forces in eV/Ang:
  0 Cu   -0.03714   -0.02419    0.03096
  1 Cu    0.01834    0.03209   -0.01837
  2 Cu   -0.04243    0.01084   -0.01141
  3 Cu    0.02289   -0.01110    0.02351
  4 Cu    0.01109    0.00623   -0.00340
  5 Cu   -0.00534    0.00174   -0.01652
  6 Cu    0.01404    0.00057   -0.03457
  7 Cu   -0.04749   -0.03238    0.03988
  8 Cu   -0.04341    0.00359    0.03717
  9 Cu    0.02236    0.00972    0.01980
 10 Cu    0.00799   -0.00225   -0.00612
 11 Cu   -0.02897   -0.02617   -0.02127
 12 Cu   -0.04199    0.03530   -0.03767
 13 Cu    0.00033    0.00178    0.00329
 14 Cu    0.02423    0.02479   -0.00031
 15 Cu   -0.00706   -0.00377    0.01810
 16 Cu   -0.04685   -0.05383    0.01735
 17 Cu    0.02145   -0.02264    0.01842
 18 Cu   -0.04631   -0.03004   -0.00345
 19 Cu    0.01127   -0.00793   -0.03866
 20 Cu    0.00462    0.00895   -0.00490
 21 Cu   -0.01189   -0.00932   -0.00298
 22 Cu   -0.00132    0.00497    0.01520
 23 Cu   -0.00190    0.01948    0.02326
 24 Cu    0.00119   -0.01893   -0.02510
 25 Cu   -0.02742    0.00293   -0.01505
 26 Cu   -0.00006    0.00034    0.03207
 27 Cu   -0.00311   -0.00966    0.00505
 28 Cu   -0.01530    0.00776    0.03674
 29 Cu    0.01156   -0.08602   -0.02557
 30 Cu   -0.00131    0.08373    0.01295
 31 Cu   -0.02053    0.02772   -0.01525
 32 Cu    0.04578    0.05635   -0.02190
 33 Cu   -0.00399   -0.00324   -0.03327
 34 Cu    0.02726   -0.00473    0.01535
 35 Cu    0.00538    0.00171   -0.01977
 36 Cu   -0.02251   -0.02677   -0.00123
 37 Cu   -0.00059   -0.00895   -0.01433
 38 Cu    0.01333    0.01262    0.00531
 39 Cu   -0.00095   -0.00720   -0.00574
 40 Cu    0.04470   -0.03378    0.04977
 41 Cu    0.04134    0.02446    0.00000
 42 Cu    0.03310    0.03292    0.02887
 43 Cu    0.04695    0.03343   -0.04011
 44 Cu   -0.01133   -0.00334    0.03751
 45 Cu   -0.00912    0.00231    0.00631
 46 Cu   -0.01056   -0.00758    0.00333
 47 Cu   -0.02213    0.00987   -0.02447
 48 Cu   -0.02123   -0.01146   -0.01645
 49 Cu   -0.02365   -0.03206    0.01597
 50 Cu    0.03608    0.02135   -0.02854
 51 Cu    0.04189   -0.00078   -0.03831
 52 Cu    0.00730   -0.00226    0.01521
 53 Cu    0.04287   -0.00994    0.01123
 54 Cl    0.05865    0.04889   -0.00249
 55 Cl   -0.06675   -0.03446    0.02728
 56 Cl    0.00282   -0.05566    0.02077
 57 Cl   -0.00070    0.04514   -0.01213
 58 Cl    0.01514    0.01307   -0.02802
 59 Cl   -0.01070   -0.00823    0.03209
 60 Cl    0.01344    0.00741    0.00591
 61 Cl   -0.00825   -0.01224   -0.00583
 62 Cl   -0.04707    0.00770   -0.00256
 63 Cl    0.04367   -0.00941    0.00519
 64 Cl   -0.01470    0.01289    0.18135
 65 Cl    0.01552   -0.00473   -0.18480
 66 Cl    0.02053   -0.00213   -0.03985
 67 Cl   -0.02179    0.00291    0.03806

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                          Cl           
                                       
                             Cl        
                                       
             CCl                       
           Cu    Cu  Cl Cu             
                          Cl           
          Cl    CCu   CCu   Cu         
                                       
         Cu   CCu   CCu    Cu          
            CCu   CCu   CCu            
                                       
          Cu    CCu   CCu   Cu         
         Cu   CCu   CCu    Cu          
                                       
           CuCu   CCu   CCu            
          Cu   CuCu   CCu   Cu         
                                       
         Cu   CCu   CCu    Cu          
           Cl                          
             Cu     Cu    Cu           
                Cl     CCl             
                                       
        Cl                             
                                       
           Cl                          
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     2.113524    1.898574    9.797295    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.618811    0.510788   11.844024    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.228611    0.540745   11.827824    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.909445    1.825425   13.702679    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.589847    0.537416   15.562148    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.203360    0.530832   15.542218    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.970946    1.852162   17.431113    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.655478    0.582386   19.172894    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.249512    0.537457   19.335439    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.608637    3.098374   11.859099    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.598096    3.159467   15.536839    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.664287    3.182501   19.240439    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.362218    1.801239    9.970024    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.850381    0.520584   11.862810    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.140110    1.823266   13.714539    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.809000    0.547324   15.535758    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.179199    1.893345   17.371399    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.871268    0.578029   19.203436    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.748487    1.823514    9.940157    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.443703    4.489537    9.916642    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.224431    3.121365   11.822829    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.842033    3.131565   11.836824    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.520290    1.846241   13.688888    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.493568    4.442357   13.688911    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.197067    3.160894   15.549332    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.818243    3.155524   15.550829    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.524873    1.858747   17.407802    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.464309    4.481887   17.417123    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.244332    3.113089   19.326301    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.920571    3.196441   19.199478    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.764121    4.405178   10.043256    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.820362    7.019468   10.035125    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.510524    5.708020   11.866616    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.165731    5.744826   11.832857    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.871259    4.448054   13.687629    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.882746    7.057457   13.702767    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.550512    5.780833   15.524011    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.171317    5.758150   15.548170    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.847457    4.470621   17.400304    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.843555    7.082967   17.373909    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.335033    5.796554   19.262994    ( 0.0000,  0.0000,  0.0000)
  41 Cu     2.947059    5.778341   19.295484    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.021576    4.416690    9.994178    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.037026    7.017715   10.066464    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.719778    5.750558   11.805987    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.091486    4.443536   13.701133    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.102205    7.066940   13.675925    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.781378    5.778808   15.535118    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.078752    4.503235   17.377004    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.074108    7.093290   17.393561    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.583122    5.704567   19.440354    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.442194    7.065515    9.907582    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.488780    7.073541   13.696094    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.465196    7.062880   17.410414    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.691335    3.790236   21.031226    ( 0.0000,  0.0000,  0.0000)
  55 Cl     3.001395    3.803459    8.205690    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.470382   -0.784116   20.885630    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.218503    8.380746    8.349794    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.484710    4.580412   20.931542    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.205801    3.013008    8.300915    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.346535    0.252160    8.324452    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.344594    7.340210   20.910339    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.305474    1.812062   20.817100    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.386202    5.785615    8.421579    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.116576    5.849946    6.446273    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.587410    1.719890   22.778998    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.305421    5.566672   23.434713    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.375595    2.040899    5.803766    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:22:18 -4597.177337  -2.14
iter:   2 15:23:46 -4598.693192  -2.33  -2.05
iter:   3 15:24:43 -4595.004305  -3.24  -1.65
iter:   4 15:25:39 -4594.986639  -4.29  -2.53
iter:   5 15:26:58 -4594.971414c -4.37  -2.68
iter:   6 15:28:05 -4594.977653c -4.95  -2.77
iter:   7 15:29:07 -4595.022830c -3.92  -2.72
iter:   8 15:30:10 -4595.009305c -5.17  -2.85
iter:   9 15:31:07 -4594.965414c -5.13  -2.92
iter:  10 15:32:13 -4594.965051c -5.48  -3.15
iter:  11 15:33:18 -4594.962118c -5.84  -3.32
iter:  12 15:34:19 -4594.961156c -6.05  -3.45
iter:  13 15:35:16 -4594.963052c -6.64  -3.48
iter:  14 15:36:13 -4594.962564c -7.00  -3.51
iter:  15 15:37:16 -4594.961089c -6.09  -3.61
iter:  16 15:38:23 -4594.962616c -6.40  -3.62
iter:  17 15:39:21 -4594.963734c -6.69  -3.76
iter:  18 15:40:19 -4594.964459c -7.32  -3.88
iter:  19 15:41:25 -4594.963493c -7.94c -4.01c

Converged after 19 iterations.

Dipole moment: (-30.518252, -36.111476, 0.004708) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +523.596872
Potential:     -549.885608
External:        +0.000000
XC:            -4567.307000
Entropy (-ST):   -1.243321
Local:           -0.746097
--------------------------
Free energy:   -4595.585154
Extrapolated:  -4594.963493

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -1.14818    1.69937
  0   345     -1.13917    1.67563
  0   346     -1.10257    1.56355
  0   347     -1.08528    1.50169

  1   344     -1.11652    1.60927
  1   345     -1.11165    1.59373
  1   346     -1.00289    1.13869
  1   347     -0.97784    1.01433


Fermi level: -0.97497

No gap

Forces in eV/Ang:
  0 Cu   -0.04828   -0.01216   -0.00018
  1 Cu    0.03321    0.04146   -0.02759
  2 Cu   -0.06530    0.01599   -0.02061
  3 Cu    0.02250   -0.00553    0.02040
  4 Cu    0.01195    0.00163   -0.02084
  5 Cu   -0.00486    0.00914   -0.01543
  6 Cu    0.00221   -0.00714   -0.08054
  7 Cu   -0.04766   -0.05731    0.05945
  8 Cu   -0.09484    0.04826    0.04769
  9 Cu    0.01171   -0.02996    0.03490
 10 Cu   -0.00103    0.00153   -0.01679
 11 Cu   -0.04345   -0.01406   -0.00615
 12 Cu   -0.03884    0.00616   -0.05169
 13 Cu   -0.00829   -0.00402    0.02295
 14 Cu    0.02419    0.03610   -0.00535
 15 Cu   -0.00833   -0.01747    0.02964
 16 Cu   -0.04411   -0.11054   -0.00777
 17 Cu    0.07333    0.02176    0.00914
 18 Cu   -0.04467    0.01931   -0.01671
 19 Cu   -0.04776   -0.01436   -0.10734
 20 Cu   -0.01414    0.02795   -0.03541
 21 Cu   -0.02743   -0.04039    0.01042
 22 Cu   -0.01817    0.00167    0.02097
 23 Cu   -0.02263    0.01851    0.03919
 24 Cu    0.02159   -0.01571   -0.04105
 25 Cu   -0.05223   -0.00591   -0.01087
 26 Cu    0.01587   -0.00985    0.03829
 27 Cu    0.01580   -0.02788    0.03258
 28 Cu    0.02661    0.00230    0.08393
 29 Cu   -0.06411   -0.06655    0.05711
 30 Cu    0.10798    0.05198   -0.11279
 31 Cu   -0.06803   -0.00900   -0.01249
 32 Cu    0.04002    0.11740    0.01750
 33 Cu   -0.01932    0.00896   -0.03844
 34 Cu    0.05042    0.00478    0.00878
 35 Cu    0.00559    0.01468   -0.03299
 36 Cu   -0.02253   -0.03858    0.00058
 37 Cu    0.01664   -0.00718   -0.01830
 38 Cu    0.03031    0.04198   -0.01048
 39 Cu    0.00508   -0.00166   -0.02295
 40 Cu    0.02853    0.00339    0.04448
 41 Cu    0.03733   -0.02608    0.00098
 42 Cu    0.04030    0.00606   -0.00395
 43 Cu    0.04493    0.07073   -0.07321
 44 Cu    0.00031    0.00493    0.09424
 45 Cu    0.00267    0.00071    0.01526
 46 Cu   -0.01074   -0.00521    0.01759
 47 Cu   -0.02222    0.00353   -0.02122
 48 Cu   -0.01064    0.02740   -0.01946
 49 Cu   -0.03396   -0.04516    0.03249
 50 Cu    0.04867    0.01323   -0.00533
 51 Cu    0.09345   -0.03848   -0.05883
 52 Cu    0.00556   -0.01005    0.00978
 53 Cu    0.06485   -0.01656    0.01861
 54 Cl    0.08261    0.04340   -0.06823
 55 Cl   -0.10788   -0.01240    0.14607
 56 Cl    0.05605   -0.09604    0.03589
 57 Cl   -0.04801    0.07781   -0.00800
 58 Cl    0.03412    0.07831    0.00810
 59 Cl   -0.01231   -0.07319    0.02938
 60 Cl    0.01819    0.04797   -0.04235
 61 Cl   -0.01483   -0.05709    0.05113
 62 Cl   -0.13713   -0.00044    0.02933
 63 Cl    0.13161   -0.00659   -0.02533
 64 Cl   -0.02443    0.00595    0.20079
 65 Cl    0.02595    0.00654   -0.21030
 66 Cl    0.02332   -0.00628   -0.03818
 67 Cl   -0.02490    0.00436    0.03203

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                          Cl           
                                       
                             Cl        
                                       
             CCl     Cl                
           Cu    Cu     Cu             
                          Cl           
          Cl    CCu   CCu   Cu         
         Cu   CCu   CCu    Cu          
                                       
            CCu   CCu   CCu            
          Cu    CCu   CCu   Cu         
                                       
         Cu   CCu   CCu    Cu          
            CCu   CCu   CCu            
                                       
          Cu   CuCu   CCu   Cu         
         Cu   CCu   CCu    Cu          
           Cl                          
             Cu     Cu    Cu           
                Cl     CCl             
                                       
        Cl                             
                                       
           Cl                          
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     2.128339    1.905484    9.811066    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.625226    0.515852   11.854827    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.225026    0.544872   11.840809    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.916200    1.822729   13.710436    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.592187    0.538210   15.562634    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.205126    0.530101   15.535041    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.981703    1.849416   17.413194    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.651289    0.577344   19.144639    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.246178    0.533939   19.326207    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.616613    3.097450   11.881481    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.600859    3.158237   15.532677    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.661917    3.169861   19.204576    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.370572    1.821423    9.981930    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.857325    0.522478   11.879691    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.148677    1.825010   13.719678    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808719    0.548388   15.533268    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.175275    1.886547   17.355061    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.873675    0.568508   19.184716    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.757500    1.812135    9.961788    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.439443    4.487262    9.916705    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.232569    3.122629   11.836079    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.846182    3.130487   11.850733    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.526219    1.847818   13.694478    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.492951    4.445271   13.695308    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.197572    3.157628   15.542080    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.815713    3.156703   15.542924    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.525703    1.859474   17.399842    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.456171    4.480085   17.403802    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.247214    3.114100   19.324991    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.920757    3.182758   19.175843    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.766978    4.416563   10.063504    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.818402    7.028773   10.053404    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.513756    5.714632   11.883064    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.164289    5.743188   11.840937    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.873265    4.446114   13.695094    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.882998    7.055727   13.704668    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.542239    5.778471   15.518477    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.165463    5.755660   15.542035    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.843695    4.471772   17.386396    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.837015    7.080062   17.356523    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.326621    5.777391   19.250365    ( 0.0000,  0.0000,  0.0000)
  41 Cu     2.937909    5.788649   19.273411    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.024183    4.429332   10.029185    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.040203    7.023720   10.093948    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.709203    5.752817   11.824609    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.088510    4.444427   13.704967    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.100322    7.065650   13.675013    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.774510    5.780983   15.526663    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.070424    4.503092   17.355330    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.067129    7.087514   17.382436    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.569372    5.696995   19.425973    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.444769    7.069127    9.917375    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.487341    7.074058   13.702515    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.468956    7.058561   17.397396    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.721297    3.809194   21.006682    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.969799    3.789120    8.234752    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.460866   -0.787059   20.868152    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.228768    8.382860    8.368763    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.500499    4.556634   20.901103    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.189936    3.038864    8.333307    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.342574    0.278425    8.344809    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.349480    7.315396   20.891069    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.299575    1.808448   20.788604    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.392464    5.790503    8.450878    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.113786    5.860729    6.549652    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.589881    1.711700   22.673491    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.313883    5.566822   23.391909    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.367183    2.041817    5.846411    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:43:04 -4597.087878  -2.10
iter:   2 15:44:03 -4598.693876  -2.36  -2.06
iter:   3 15:45:11 -4595.081254  -3.33  -1.65
iter:   4 15:46:10 -4595.049738  -4.28  -2.43
iter:   5 15:47:16 -4595.079970c -4.58  -2.50
iter:   6 15:48:38 -4595.025138c -4.26  -2.45
iter:   7 15:49:41 -4595.029651c -4.69  -2.74
iter:   8 15:51:01 -4595.030953c -4.83  -2.86
iter:   9 15:52:05 -4595.023056c -4.55  -2.97
iter:  10 15:53:18 -4595.026394c -5.34  -3.01
iter:  11 15:54:15 -4595.015984c -5.52  -3.24
iter:  12 15:55:21 -4595.022030c -5.95  -3.21
iter:  13 15:56:22 -4595.015667c -6.26  -3.41
iter:  14 15:57:23 -4595.020671c -6.57  -3.40
iter:  15 15:58:30 -4595.019551c -5.69  -3.48
iter:  16 15:59:28 -4595.020951c -6.69  -3.60
iter:  17 16:00:23 -4595.021385c -6.21  -3.53
iter:  18 16:01:20 -4595.022660c -6.60  -3.86
iter:  19 16:02:19 -4595.019913c -7.39  -3.86
iter:  20 16:03:32 -4595.022642c -6.88  -3.91
iter:  21 16:04:27 -4595.022369c -6.99  -3.97
iter:  22 16:05:35 -4595.022441c -7.40c -4.04c

Converged after 22 iterations.

Dipole moment: (-32.863874, -36.943745, 0.006492) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +529.802003
Potential:     -554.828229
External:        +0.000000
XC:            -4568.675857
Entropy (-ST):   -1.217264
Local:           -0.711726
--------------------------
Free energy:   -4595.631073
Extrapolated:  -4595.022441

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -1.15090    1.71840
  0   345     -1.13617    1.68083
  0   346     -1.09103    1.54056
  0   347     -1.07794    1.49262

  1   344     -1.11558    1.62167
  1   345     -1.10531    1.58914
  1   346     -0.98802    1.08967
  1   347     -0.95572    0.92853


Fermi level: -0.97004

No gap

Forces in eV/Ang:
  0 Cu   -0.07882   -0.01470    0.00899
  1 Cu    0.01978    0.02105   -0.05184
  2 Cu   -0.04482    0.01673   -0.02086
  3 Cu    0.01801    0.00208    0.00813
  4 Cu    0.00787   -0.02213   -0.03752
  5 Cu    0.01349   -0.00215   -0.00577
  6 Cu   -0.02394   -0.00590   -0.04712
  7 Cu   -0.02330   -0.06178    0.07891
  8 Cu   -0.07848    0.05833    0.08036
  9 Cu    0.01400    0.00748   -0.00899
 10 Cu   -0.01770    0.00133   -0.00715
 11 Cu   -0.03832   -0.00287    0.01382
 12 Cu   -0.02778   -0.01582   -0.01851
 13 Cu   -0.01577    0.01248    0.02960
 14 Cu    0.00645    0.01561    0.01066
 15 Cu   -0.01356   -0.03419    0.00932
 16 Cu   -0.03020   -0.08688   -0.03079
 17 Cu    0.02159   -0.01451    0.03249
 18 Cu   -0.04266    0.04360   -0.00143
 19 Cu    0.00775    0.01753   -0.08366
 20 Cu   -0.01804    0.03903   -0.04362
 21 Cu   -0.03228   -0.03231    0.00618
 22 Cu   -0.02078   -0.01261    0.00745
 23 Cu   -0.03286    0.00352    0.02386
 24 Cu    0.03093   -0.00236   -0.02360
 25 Cu   -0.04323   -0.01539    0.00644
 26 Cu    0.00349   -0.02825    0.03217
 27 Cu    0.02041   -0.04033    0.03675
 28 Cu    0.00018   -0.01562    0.08687
 29 Cu   -0.04972   -0.03815    0.01880
 30 Cu    0.04485    0.04121   -0.01130
 31 Cu   -0.02138    0.02367   -0.02931
 32 Cu    0.03270    0.08560    0.02672
 33 Cu   -0.00629    0.02652   -0.03902
 34 Cu    0.04292    0.01515   -0.00950
 35 Cu    0.01235    0.03102   -0.00996
 36 Cu   -0.00826   -0.01930   -0.01293
 37 Cu    0.02099    0.00889   -0.00620
 38 Cu    0.03119    0.02983   -0.01374
 39 Cu    0.01078   -0.01348   -0.03075
 40 Cu    0.02292    0.02106    0.02200
 41 Cu    0.04025   -0.04479    0.00174
 42 Cu    0.04092    0.00628   -0.00830
 43 Cu    0.02505    0.06037   -0.07814
 44 Cu    0.02383    0.00405    0.04753
 45 Cu    0.01914   -0.00034    0.01006
 46 Cu   -0.00845    0.01942    0.03624
 47 Cu   -0.01639   -0.00496   -0.00700
 48 Cu   -0.00729   -0.00051    0.01045
 49 Cu   -0.01908   -0.02374    0.05375
 50 Cu    0.07100    0.00823   -0.00626
 51 Cu    0.07967   -0.05652   -0.08473
 52 Cu   -0.01455   -0.00003    0.00176
 53 Cu    0.04289   -0.01747    0.01674
 54 Cl    0.05078    0.06939    0.02760
 55 Cl   -0.04198   -0.07848   -0.06929
 56 Cl    0.02829   -0.09819    0.02254
 57 Cl   -0.03244    0.10169   -0.03560
 58 Cl    0.02482    0.06116    0.01407
 59 Cl   -0.02347   -0.06329   -0.01503
 60 Cl    0.02810    0.00398   -0.01193
 61 Cl   -0.02295   -0.00789    0.00139
 62 Cl   -0.10166   -0.00779    0.06211
 63 Cl    0.09930    0.00170   -0.07034
 64 Cl   -0.04634   -0.01740    0.22438
 65 Cl    0.04483    0.02751   -0.22521
 66 Cl    0.01775   -0.02013   -0.01914
 67 Cl   -0.01657    0.01985    0.02750

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                          Cl           
                                       
                             Cl        
                                       
             CCl     Cl                
           Cu    Cu     Cu             
                          Cl           
          Cl    CCu   CCu   Cu         
              CCu   CCu    Cu          
         Cu                            
            CCu   CCu   CCu            
          Cu    CCu   CCu   Cu         
                                       
         Cu   CCu   CCu    Cu          
            CCu   CCu   CCu            
                            Cu         
          Cu    CCu   CCu              
         Cu   CCu   CCu    Cu          
           Cl                          
             Cu     Cu    Cu           
                Cl     CCl             
                                       
        Cl                             
                                       
           Cl                          
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     2.154617    1.917741    9.835492    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.636604    0.524834   11.873989    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.218667    0.552194   11.863842    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.928180    1.817948   13.724195    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.596339    0.539619   15.563495    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.208257    0.528805   15.522312    ( 0.0000,  0.0000,  0.0000)
   6 Cu     2.000784    1.844544   17.381409    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.643859    0.568402   19.094524    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.240265    0.527698   19.309830    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.630762    3.095810   11.921181    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.605759    3.156055   15.525293    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.657714    3.147441   19.140967    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.385389    1.857224   10.003047    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.869641    0.525838   11.909633    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.163871    1.828104   13.728793    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808221    0.550274   15.528852    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.168315    1.874490   17.326083    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.877944    0.551622   19.151513    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.773488    1.791953   10.000155    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.431887    4.483226    9.916815    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.247005    3.124872   11.859580    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.853541    3.128575   11.875405    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.536738    1.850614   13.704394    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.491857    4.450439   13.706655    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.198468    3.151835   15.529218    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.811226    3.158795   15.528903    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.527174    1.860766   17.385725    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.441737    4.476889   17.380175    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.252327    3.115893   19.322668    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.921088    3.158486   19.133921    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.772044    4.436758   10.099419    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.814927    7.045278   10.085825    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.519487    5.726360   11.912238    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.161731    5.740283   11.855269    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.876824    4.442673   13.708334    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.883445    7.052658   13.708039    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.527564    5.774280   15.508662    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.155078    5.751241   15.531153    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.837021    4.473814   17.361728    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.825416    7.074911   17.325686    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.311700    5.743402   19.227963    ( 0.0000,  0.0000,  0.0000)
  41 Cu     2.921681    5.806932   19.234259    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.028808    4.451754   10.091279    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.045839    7.034371   10.142696    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.690447    5.756823   11.857640    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.083232    4.446007   13.711769    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.096982    7.063360   13.673395    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.762328    5.784842   15.511667    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.055651    4.502838   17.316885    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.054750    7.077269   17.362702    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.544984    5.683565   19.400465    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.449336    7.075534    9.934744    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.484788    7.074975   13.713904    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.475625    7.050901   17.374307    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.774441    3.842821   20.963147    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.913756    3.763687    8.286301    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.443987   -0.792280   20.837150    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.246974    8.386609    8.402409    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.528506    4.514459   20.847114    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.161795    3.084726    8.390761    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.335549    0.325013    8.380919    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.358146    7.271383   20.856891    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.289111    1.802039   20.738060    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.403571    5.799173    8.502846    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.108836    5.879855    6.733018    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.594265    1.697173   22.486350    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.328892    5.567088   23.315984    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.352264    2.043446    5.922053    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:07:10 -4599.784899  -1.60
iter:   2 16:08:10 -4599.606027  -2.07  -1.91
iter:   3 16:09:27 -4595.377178  -3.28  -1.62
iter:   4 16:10:38 -4595.341201  -3.97  -2.20
iter:   5 16:11:38 -4595.209398c -4.51  -2.21
iter:   6 16:12:34 -4595.137970c -3.80  -2.32
iter:   7 16:13:46 -4595.123222c -4.07  -2.47
iter:   8 16:14:46 -4595.119652c -4.27  -2.61
iter:   9 16:15:43 -4595.126420c -4.04  -2.71
iter:  10 16:17:02 -4595.085214c -4.81  -2.63
iter:  11 16:18:15 -4595.086145c -4.84  -3.05
iter:  12 16:19:16 -4595.096166c -5.82  -3.09
iter:  13 16:20:27 -4595.083695c -5.90  -3.13
iter:  14 16:21:23 -4595.085382c -5.77  -3.17
iter:  15 16:22:25 -4595.087882c -5.07  -3.27
iter:  16 16:23:46 -4595.084779c -6.09  -3.60
iter:  17 16:25:02 -4595.088005c -6.59  -3.52
iter:  18 16:26:11 -4595.087953c -6.49  -3.69
iter:  19 16:27:11 -4595.086972c -6.52  -3.75
iter:  20 16:28:32 -4595.089494c -6.76  -3.81
iter:  21 16:29:45 -4595.088176c -6.98  -3.78
iter:  22 16:30:56 -4595.087392c -7.69c -3.85
iter:  23 16:32:05 -4595.087631c -7.03  -3.78
iter:  24 16:33:01 -4595.087464c -7.15  -3.93
iter:  25 16:34:11 -4595.086361c -6.84  -3.96
iter:  26 16:35:59 -4595.088988c -6.88  -4.01c
iter:  27 16:37:21 -4595.086513c -6.67  -3.98
iter:  28 16:38:21 -4595.087199c -7.01  -4.17c
iter:  29 16:39:33 -4595.087035c -8.09c -4.59c

Converged after 29 iterations.

Dipole moment: (-36.788961, -37.845509, 0.005243) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +541.014777
Potential:     -563.595364
External:        +0.000000
XC:            -4571.259559
Entropy (-ST):   -1.171869
Local:           -0.660954
--------------------------
Free energy:   -4595.672970
Extrapolated:  -4595.087035

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -1.15154    1.75118
  0   345     -1.12748    1.69386
  0   346     -1.07244    1.52275
  0   347     -1.05037    1.43803

  1   344     -1.11064    1.64758
  1   345     -1.08607    1.57052
  1   346     -0.95526    0.99425
  1   347     -0.91238    0.78332


Fermi level: -0.95641

No gap

Forces in eV/Ang:
  0 Cu   -0.14804   -0.03106    0.02547
  1 Cu   -0.01562   -0.01439   -0.11264
  2 Cu   -0.00588    0.00816   -0.04452
  3 Cu   -0.00374    0.01945   -0.01984
  4 Cu    0.00306   -0.05977   -0.05596
  5 Cu    0.04574   -0.02000    0.02630
  6 Cu   -0.08366   -0.00664    0.03844
  7 Cu    0.02165   -0.06763    0.12312
  8 Cu   -0.06322    0.08926    0.15031
  9 Cu    0.00232    0.06457   -0.11704
 10 Cu   -0.04334    0.00023    0.02237
 11 Cu   -0.01991    0.02994    0.07502
 12 Cu   -0.02955   -0.06786    0.04013
 13 Cu   -0.03343    0.03762    0.01508
 14 Cu   -0.03398   -0.01804    0.02709
 15 Cu   -0.02213   -0.06377   -0.01683
 16 Cu   -0.01073   -0.04803   -0.04680
 17 Cu   -0.05567   -0.06284    0.06485
 18 Cu   -0.03276    0.10471    0.00890
 19 Cu    0.09043    0.07374   -0.07090
 20 Cu   -0.03848    0.05855   -0.07480
 21 Cu   -0.03538   -0.02527   -0.01086
 22 Cu   -0.03410   -0.03300   -0.02638
 23 Cu   -0.05135   -0.02599   -0.00610
 24 Cu    0.04766    0.02359    0.01410
 25 Cu   -0.02660   -0.03835    0.04907
 26 Cu   -0.01296   -0.06704    0.03592
 27 Cu    0.04149   -0.06103    0.07159
 28 Cu   -0.04164   -0.05192    0.11155
 29 Cu   -0.03948    0.02967   -0.01424
 30 Cu   -0.05184    0.01719    0.13953
 31 Cu    0.04808    0.06756   -0.05718
 32 Cu    0.02428    0.03387    0.02078
 33 Cu    0.01268    0.06628   -0.04645
 34 Cu    0.02881    0.04000   -0.04850
 35 Cu    0.02345    0.06020    0.02232
 36 Cu    0.02695    0.01355   -0.02284
 37 Cu    0.03632    0.03419    0.02912
 38 Cu    0.03062    0.01614    0.00019
 39 Cu    0.02536   -0.03036   -0.01209
 40 Cu    0.02986    0.06540   -0.02372
 41 Cu    0.04268   -0.09777    0.00675
 42 Cu    0.03143   -0.00891   -0.04769
 43 Cu   -0.01010    0.04228   -0.09643
 44 Cu    0.08152    0.00553   -0.05442
 45 Cu    0.04576   -0.00145   -0.01305
 46 Cu   -0.00741    0.05784    0.06097
 47 Cu    0.00680   -0.02314    0.02776
 48 Cu    0.01218   -0.04063    0.10112
 49 Cu    0.01875    0.01380    0.11681
 50 Cu    0.12760    0.01271   -0.01195
 51 Cu    0.06753   -0.09372   -0.14179
 52 Cu   -0.05040    0.01709   -0.02338
 53 Cu    0.00070   -0.01072    0.04296
 54 Cl    0.00683    0.13165    0.13777
 55 Cl    0.04574   -0.18240   -0.28539
 56 Cl    0.05043   -0.07965    0.03942
 57 Cl   -0.06501    0.09949   -0.08051
 58 Cl    0.04341    0.09085    0.05851
 59 Cl   -0.04853   -0.09917   -0.08267
 60 Cl    0.04438   -0.03244   -0.03622
 61 Cl   -0.03944    0.02563    0.01597
 62 Cl   -0.09290   -0.02312    0.14066
 63 Cl    0.07993    0.02380   -0.15844
 64 Cl   -0.08976   -0.03314    0.36892
 65 Cl    0.09177    0.04809   -0.37939
 66 Cl    0.02570   -0.02728   -0.00630
 67 Cl   -0.02521    0.02733    0.01204

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                          Cl           
                                       
                             Cl        
                                       
             CCl     Cl                
           Cu    Cu     Cu             
                          Cl           
          Cl    CCu   CCu   Cu         
              CCu   CCu    Cu          
         Cu                            
            CCu   CCu   CCu            
          Cu    CCu   CCu   Cu         
                                       
         Cu   CCu   CCu    Cu          
            CCu   CCu   CCu            
                            Cu         
          Cu    CCu   CCu              
         Cu   CCu   CCu    Cu          
           Cl                          
             Cu     Cu    Cu           
                Cl     CCl             
                                       
        Cl                             
                                       
           Cl                          
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     2.156003    1.924888    9.865644    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.645123    0.538238   11.877826    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.208675    0.556957   11.875497    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.939938    1.813152   13.734264    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.599736    0.538861   15.565691    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.213513    0.525839   15.515404    ( 0.0000,  0.0000,  0.0000)
   6 Cu     2.011001    1.838573   17.361600    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.631988    0.553233   19.072158    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.222724    0.528898   19.312752    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.644529    3.102784   11.947190    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.607451    3.152318   15.525633    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.649135    3.124697   19.092457    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.381536    1.892595   10.016218    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.876307    0.532809   11.931845    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.177397    1.833108   13.734875    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.805696    0.547591   15.528637    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.155023    1.854350   17.304700    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.878751    0.526270   19.132635    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.770417    1.773847   10.028813    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.433682    4.478996    9.901884    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.258260    3.130306   11.872992    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.855644    3.125738   11.888979    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.546081    1.851530   13.709202    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.489795    4.456546   13.714712    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.200066    3.145066   15.519838    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.803892    3.158690   15.519716    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.523114    1.857454   17.383559    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.430964    4.470433   17.366313    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.250885    3.119138   19.337462    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.916246    3.128512   19.103609    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.778013    4.465485   10.129845    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.814832    7.071686   10.104238    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.532363    5.745620   11.932257    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.164431    5.741790   11.856831    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.883338    4.441426   13.716569    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.885918    7.053803   13.707312    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.514266    5.767795   15.501973    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.145912    5.748577   15.525353    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.835323    4.476565   17.347947    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.818554    7.066421   17.302743    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.314795    5.710876   19.215933    ( 0.0000,  0.0000,  0.0000)
  41 Cu     2.924722    5.823476   19.205196    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.038846    4.475870   10.140303    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.056432    7.049979   10.165314    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.680434    5.762054   11.878111    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.081311    4.449182   13.711321    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.094154    7.063129   13.670606    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.750534    5.788445   15.500639    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.042587    4.495589   17.291824    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.045130    7.062365   17.358574    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.543838    5.674215   19.370289    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.465626    7.074662    9.933068    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.479799    7.077469   13.719379    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.485367    7.045914   17.362407    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.826066    3.882810   20.931876    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.862178    3.729312    8.318372    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.425651   -0.809182   20.826928    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.265907    8.402061    8.413353    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.553057    4.484233   20.810013    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.137288    3.117947    8.430913    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.338430    0.346634    8.402194    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.357598    7.250137   20.835810    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.279295    1.803897   20.713143    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.413012    5.799043    8.528652    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.096809    5.894126    6.928798    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.605968    1.688608   22.286877    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.344838    5.564545   23.251498    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.336315    2.047540    5.987096    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:41:12 -4596.573457  -1.88
iter:   2 16:42:10 -4597.069026  -2.60  -2.14
iter:   3 16:43:13 -4595.562180  -3.71  -1.84
iter:   4 16:44:10 -4595.322697  -4.11  -2.17
iter:   5 16:45:14 -4595.265164c -3.92  -2.42
iter:   6 16:46:17 -4595.242451c -4.07  -2.55
iter:   7 16:47:21 -4595.239542c -4.87  -2.69
iter:   8 16:48:22 -4595.246064c -4.52  -2.72
iter:   9 16:49:30 -4595.222589c -5.69  -2.89
iter:  10 16:50:32 -4595.224677c -4.65  -2.93
iter:  11 16:51:39 -4595.226020c -4.65  -2.82
iter:  12 16:52:36 -4595.224498c -5.28  -3.09
iter:  13 16:53:49 -4595.223358c -5.94  -3.18
iter:  14 16:54:49 -4595.217334c -5.57  -3.33
iter:  15 16:55:52 -4595.220993c -5.90  -3.55
iter:  16 16:56:50 -4595.220967c -6.51  -3.64
iter:  17 16:57:48 -4595.222170c -6.66  -3.76
iter:  18 16:58:46 -4595.221411c -7.00  -3.81
iter:  19 16:59:52 -4595.222192c -6.26  -3.83
iter:  20 17:00:57 -4595.219216c -6.98  -3.95
iter:  21 17:01:54 -4595.221729c -6.98  -4.01c
iter:  22 17:02:52 -4595.221304c -7.68c -4.21c

Converged after 22 iterations.

Dipole moment: (-40.108435, -37.991633, 0.006103) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +547.760144
Potential:     -568.810062
External:        +0.000000
XC:            -4572.998261
Entropy (-ST):   -1.115892
Local:           -0.615178
--------------------------
Free energy:   -4595.779250
Extrapolated:  -4595.221304

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -1.14710    1.77993
  0   345     -1.11689    1.71344
  0   346     -1.04764    1.49898
  0   347     -1.01620    1.37197

  1   344     -1.10148    1.67349
  1   345     -1.06267    1.55325
  1   346     -0.91698    0.89499
  1   347     -0.86619    0.65539


Fermi level: -0.93806

No gap

Forces in eV/Ang:
  0 Cu   -0.18565   -0.04510    0.00170
  1 Cu   -0.03743   -0.05301   -0.13461
  2 Cu    0.04385   -0.00771   -0.03932
  3 Cu   -0.03578    0.04863   -0.04352
  4 Cu    0.00616   -0.08844   -0.08529
  5 Cu    0.05975   -0.03496    0.04553
  6 Cu   -0.13096   -0.01266    0.09878
  7 Cu    0.04978   -0.02828    0.15345
  8 Cu   -0.03721    0.13065    0.24466
  9 Cu   -0.02404    0.07589   -0.17385
 10 Cu   -0.05514    0.00797    0.01734
 11 Cu   -0.00784    0.05554    0.15359
 12 Cu   -0.00694   -0.13634    0.04209
 13 Cu   -0.03779    0.04533    0.00877
 14 Cu   -0.06624   -0.04740    0.05191
 15 Cu   -0.03095   -0.08231   -0.06377
 16 Cu    0.02611   -0.00776   -0.04953
 17 Cu   -0.10072   -0.06419    0.10120
 18 Cu   -0.00689    0.18285   -0.00041
 19 Cu    0.11241    0.12746   -0.11478
 20 Cu   -0.04049    0.07364   -0.08178
 21 Cu   -0.03029    0.00642   -0.00641
 22 Cu   -0.05854   -0.04623   -0.03909
 23 Cu   -0.05392   -0.05482   -0.03377
 24 Cu    0.05033    0.04983    0.04749
 25 Cu    0.00300   -0.05087    0.06256
 26 Cu   -0.03663   -0.10037    0.01175
 27 Cu    0.04330   -0.07827    0.07898
 28 Cu   -0.05916   -0.10165    0.16239
 29 Cu   -0.03968    0.08305    0.00519
 30 Cu   -0.06351   -0.02615    0.14220
 31 Cu    0.08709    0.06487   -0.09587
 32 Cu   -0.00952   -0.00465    0.02681
 33 Cu    0.04363    0.10325   -0.02100
 34 Cu    0.00254    0.05550   -0.05713
 35 Cu    0.03303    0.07848    0.07250
 36 Cu    0.05697    0.04529   -0.04426
 37 Cu    0.06167    0.05220    0.04334
 38 Cu    0.02493   -0.02024   -0.00307
 39 Cu    0.02958   -0.03232   -0.00339
 40 Cu    0.01495    0.11843   -0.02761
 41 Cu    0.01825   -0.16924    0.02151
 42 Cu    0.01781   -0.03324   -0.11836
 43 Cu   -0.03480   -0.00429   -0.12374
 44 Cu    0.12516    0.01354   -0.11862
 45 Cu    0.05835   -0.01155   -0.00706
 46 Cu   -0.01267    0.08623    0.09244
 47 Cu    0.03805   -0.05079    0.05522
 48 Cu    0.03659   -0.05460    0.15158
 49 Cu    0.04311    0.05809    0.13949
 50 Cu    0.16288    0.03359    0.01498
 51 Cu    0.04346   -0.13997   -0.22914
 52 Cu   -0.06672    0.02940   -0.03594
 53 Cu   -0.05043    0.00314    0.04163
 54 Cl   -0.02433    0.11625    0.20159
 55 Cl    0.09083   -0.19671   -0.37979
 56 Cl    0.00965   -0.07205   -0.00740
 57 Cl   -0.03190    0.10631   -0.04977
 58 Cl    0.00595    0.09500    0.03554
 59 Cl   -0.01781   -0.10879   -0.07772
 60 Cl    0.00608    0.04233    0.01995
 61 Cl   -0.00847   -0.04186   -0.03754
 62 Cl   -0.05862   -0.08183    0.10841
 63 Cl    0.04869    0.08354   -0.13270
 64 Cl   -0.16090   -0.09010    0.45240
 65 Cl    0.16501    0.10581   -0.46881
 66 Cl    0.02806   -0.04751    0.03783
 67 Cl   -0.02721    0.04799   -0.02971

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                          Cl           
                                       
                             Cl        
                                       
             CCl     Cl                
           Cu    Cu     Cu             
                          Cl           
          Cl   CuCu   CCu   Cu         
              CCu   CCu    Cu          
         Cu                            
            CCu   CCu   CCu            
          Cu    CCu   CCu   Cu         
                                       
         Cu   CCu   CCu    Cu          
            CCu   CCu   CCu            
                            Cu         
          Cu    CCu   CCu              
         Cu   CCu   CuCu   Cu          
           Cl                          
             Cu     Cu    Cu           
                Cl     CCl             
                                       
        Cl                             
                                       
           Cl                          
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     2.157389    1.932035    9.895797    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.653641    0.551641   11.881662    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.198684    0.561720   11.887153    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.951696    1.808356   13.744332    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.603133    0.538103   15.567888    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.218769    0.522874   15.508496    ( 0.0000,  0.0000,  0.0000)
   6 Cu     2.021218    1.832602   17.341792    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.620117    0.538063   19.049792    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.205182    0.530097   19.315674    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.658295    3.109759   11.973200    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.609143    3.148581   15.525973    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.640555    3.101954   19.043948    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.377683    1.927966   10.029389    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.882974    0.539780   11.954057    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.190923    1.838112   13.740957    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.803171    0.544908   15.528423    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.141732    1.834211   17.283317    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.879558    0.500917   19.113757    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.767347    1.755741   10.057471    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.435476    4.474765    9.886954    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.269515    3.135739   11.886404    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.857748    3.122902   11.902553    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.555424    1.852446   13.714010    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.487734    4.462653   13.722770    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.201664    3.138296   15.510459    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.796559    3.158584   15.510529    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.519053    1.854142   17.381393    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.420192    4.463976   17.352451    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.249443    3.122383   19.352256    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.911403    3.098537   19.073298    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.783982    4.494213   10.160270    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.814738    7.098094   10.122651    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.545238    5.764880   11.952277    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.167132    5.743297   11.858394    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.889851    4.440179   13.724804    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.888391    7.054948   13.706585    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.500967    5.761309   15.495285    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.136746    5.745913   15.519553    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.833625    4.479316   17.334166    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.811692    7.057931   17.279801    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.317889    5.678351   19.203902    ( 0.0000,  0.0000,  0.0000)
  41 Cu     2.927764    5.840020   19.176133    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.048885    4.499986   10.189328    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.067024    7.065586   10.187932    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.670420    5.767285   11.898582    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.079391    4.452357   13.710873    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.091327    7.062899   13.667818    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.738740    5.792047   15.489611    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.029522    4.488340   17.266763    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.035511    7.047461   17.354445    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.542692    5.664865   19.340112    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.481916    7.073790    9.931392    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.474810    7.079962   13.724854    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.495109    7.040927   17.350507    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.877691    3.922800   20.900604    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.810600    3.694938    8.350444    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.407315   -0.826083   20.816705    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.284840    8.417513    8.424297    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.577608    4.454006   20.772913    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.112780    3.151168    8.471064    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.341311    0.368254    8.423470    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.357051    7.228890   20.814729    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.269478    1.805755   20.688226    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.422453    5.798914    8.554459    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.084782    5.908396    7.124578    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.617671    1.680043   22.087403    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.360784    5.562002   23.187012    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.320367    2.051633    6.052140    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:04:31 -4596.544337  -1.87
iter:   2 17:05:30 -4597.340014  -2.73  -2.14
iter:   3 17:06:28 -4595.500350  -3.66  -1.86
iter:   4 17:07:28 -4595.526642  -4.03  -2.35
iter:   5 17:08:33 -4595.423806c -3.80  -2.44
iter:   6 17:09:40 -4595.386170c -4.09  -2.47
iter:   7 17:10:41 -4595.364516c -5.34  -2.67
iter:   8 17:11:46 -4595.379712c -4.22  -2.77
iter:   9 17:12:48 -4595.361756c -5.68  -2.94
iter:  10 17:13:55 -4595.361862c -4.78  -3.01
iter:  11 17:15:08 -4595.363253c -5.52  -3.11
iter:  12 17:16:09 -4595.350614c -5.28  -3.03
iter:  13 17:17:22 -4595.353293c -5.52  -3.18
iter:  14 17:18:23 -4595.351414c -5.92  -3.29
iter:  15 17:19:50 -4595.354016c -5.25  -3.33
iter:  16 17:21:05 -4595.351919c -6.20  -3.42
iter:  17 17:22:07 -4595.351274c -6.20  -3.66
iter:  18 17:23:04 -4595.350839c -6.72  -3.72
iter:  19 17:24:01 -4595.352488c -6.14  -3.93
iter:  20 17:24:57 -4595.351713c -7.35  -4.12c
iter:  21 17:25:53 -4595.351908c -6.93  -4.23c
iter:  22 17:27:07 -4595.351509c -6.87  -4.29c
iter:  23 17:28:29 -4595.351576c -8.14c -4.37c

Converged after 23 iterations.

Dipole moment: (-43.164611, -37.979555, 0.008243) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +555.720915
Potential:     -575.002203
External:        +0.000000
XC:            -4574.962395
Entropy (-ST):   -1.060056
Local:           -0.577866
--------------------------
Free energy:   -4595.881604
Extrapolated:  -4595.351576

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -1.12639    1.79251
  0   345     -1.09325    1.72229
  0   346     -1.01287    1.47034
  0   347     -0.97721    1.32052

  1   344     -1.07872    1.68570
  1   345     -1.03359    1.54704
  1   346     -0.86860    0.79225
  1   347     -0.81366    0.54935


Fermi level: -0.91076

No gap

Forces in eV/Ang:
  0 Cu   -0.22859   -0.07103    0.00266
  1 Cu   -0.06364   -0.08956   -0.16980
  2 Cu    0.09661   -0.02541   -0.05441
  3 Cu   -0.07752    0.07741   -0.07635
  4 Cu    0.01026   -0.11732   -0.11508
  5 Cu    0.07461   -0.04957    0.07365
  6 Cu   -0.17750   -0.01759    0.16422
  7 Cu    0.08237    0.01814    0.16837
  8 Cu   -0.01433    0.18606    0.34018
  9 Cu   -0.05481    0.08272   -0.25550
 10 Cu   -0.06312    0.01554    0.02391
 11 Cu    0.00514    0.08609    0.21923
 12 Cu    0.01506   -0.21179    0.05914
 13 Cu   -0.04061    0.05408   -0.01855
 14 Cu   -0.10327   -0.07943    0.06668
 15 Cu   -0.04237   -0.10294   -0.11256
 16 Cu    0.05988    0.03993   -0.03543
 17 Cu   -0.14482   -0.06236    0.12382
 18 Cu    0.02817    0.28066    0.00412
 19 Cu    0.11778    0.19663   -0.14589
 20 Cu   -0.04796    0.08773   -0.10741
 21 Cu   -0.02215    0.03802   -0.01524
 22 Cu   -0.08534   -0.05864   -0.05960
 23 Cu   -0.05676   -0.08405   -0.07250
 24 Cu    0.05371    0.07662    0.08988
 25 Cu    0.03405   -0.06874    0.08320
 26 Cu   -0.05842   -0.13959   -0.01627
 27 Cu    0.05054   -0.09387    0.10440
 28 Cu   -0.06237   -0.16629    0.20077
 29 Cu   -0.04482    0.15443    0.03626
 30 Cu   -0.06968   -0.08544    0.12987
 31 Cu    0.12488    0.05752   -0.11882
 32 Cu   -0.04010   -0.05062    0.01562
 33 Cu    0.07468    0.14705    0.00699
 34 Cu   -0.02428    0.07694   -0.07443
 35 Cu    0.04536    0.09956    0.12302
 36 Cu    0.09172    0.07973   -0.05787
 37 Cu    0.08924    0.06957    0.06358
 38 Cu    0.01628   -0.05585    0.00552
 39 Cu    0.03269   -0.03432    0.02563
 40 Cu    0.00164    0.17817   -0.04542
 41 Cu   -0.01359   -0.25801    0.02400
 42 Cu    0.00150   -0.06418   -0.18559
 43 Cu   -0.06331   -0.05879   -0.13765
 44 Cu    0.16806    0.02003   -0.19053
 45 Cu    0.06682   -0.02180   -0.01530
 46 Cu   -0.01915    0.11523    0.12242
 47 Cu    0.07862   -0.07760    0.09014
 48 Cu    0.06411   -0.06472    0.22630
 49 Cu    0.07273    0.10058    0.17377
 50 Cu    0.20437    0.06798    0.00820
 51 Cu    0.02207   -0.19964   -0.31962
 52 Cu   -0.08452    0.04105   -0.05907
 53 Cu   -0.10491    0.01825    0.05916
 54 Cl   -0.06047    0.10501    0.25932
 55 Cl    0.13836   -0.21636   -0.45665
 56 Cl   -0.04158   -0.05585   -0.03281
 57 Cl    0.01002    0.10359   -0.03319
 58 Cl   -0.03807    0.16607    0.03622
 59 Cl    0.02262   -0.18252   -0.09154
 60 Cl   -0.03266    0.08946    0.05796
 61 Cl    0.02845   -0.08413   -0.07362
 62 Cl   -0.03441   -0.12179    0.10378
 63 Cl    0.02322    0.12506   -0.12990
 64 Cl   -0.26428   -0.13127    0.61648
 65 Cl    0.27291    0.15047   -0.64349
 66 Cl    0.03575   -0.05855    0.07235
 67 Cl   -0.03453    0.05803   -0.06161

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                          Cl           
                                       
                             Cl        
                                       
             CCl     Cl                
           Cu     Cu    Cu             
                          Cl           
          Cl   CuCu   CCu   Cu         
              CCu   CCu    Cu          
         Cu                            
           CuCu   CCu   CCu            
          Cu    CCu   CCu   Cu         
                                       
         Cu   CCu   CCu    Cu          
            CCu   CCu   CuCu           
                            Cu         
          Cu    CCu   CCu              
         Cu   CCu   CuCu   Cu          
           Cl                          
             Cu    Cu     Cu           
                Cl     CCl             
                                       
        Cl                             
                                       
           Cl                          
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     2.158775    1.939182    9.925950    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.662160    0.565044   11.885499    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.188693    0.566483   11.898808    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.963453    1.803560   13.754401    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.606531    0.537345   15.570084    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.224025    0.519908   15.501587    ( 0.0000,  0.0000,  0.0000)
   6 Cu     2.031434    1.826630   17.321984    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.608246    0.522894   19.027426    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.187640    0.531297   19.318595    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.672061    3.116734   11.999209    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.610834    3.144844   15.526313    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.631975    3.079210   18.995439    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.373829    1.963337   10.042559    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.889641    0.546750   11.976270    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.204449    1.843116   13.747040    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.800646    0.542226   15.528209    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.128440    1.814071   17.261933    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.880365    0.475565   19.094879    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.764277    1.737636   10.086129    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.437270    4.470535    9.872023    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.280770    3.141173   11.899817    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.859851    3.120065   11.916126    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.564768    1.853362   13.718819    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.485672    4.468760   13.730827    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.203262    3.131526   15.501079    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.789225    3.158478   15.501343    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.514993    1.850830   17.379227    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.409420    4.457520   17.338588    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.248001    3.125629   19.367049    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.906561    3.068563   19.042986    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.789951    4.522940   10.190696    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.814643    7.124502   10.141063    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.558113    5.784141   11.972297    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.169832    5.744805   11.859957    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.896365    4.438933   13.733039    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.890864    7.056093   13.705858    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.487668    5.754824   15.488596    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.127580    5.743249   15.513753    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.831928    4.482066   17.320385    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.804831    7.049441   17.256858    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.320983    5.645825   19.191872    ( 0.0000,  0.0000,  0.0000)
  41 Cu     2.930805    5.856564   19.147070    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.058923    4.524102   10.238352    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.077616    7.081194   10.210550    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.660407    5.772516   11.919052    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.077470    4.455531   13.710425    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.088500    7.062668   13.665029    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.726947    5.795650   15.478583    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.016457    4.481090   17.241702    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.025891    7.032557   17.350316    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.541546    5.655515   19.309936    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.498206    7.072919    9.929716    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.469821    7.082456   13.730329    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.504852    7.035940   17.338607    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.929316    3.962789   20.869333    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.759023    3.660563    8.382515    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.388979   -0.842985   20.806483    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.303774    8.432965    8.435240    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.602159    4.423780   20.735812    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.088272    3.184389    8.511215    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.344193    0.389875    8.444745    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.356503    7.207643   20.793648    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.259662    1.807613   20.663308    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.431893    5.798785    8.580265    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.072755    5.922667    7.320358    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.629374    1.671478   21.887930    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.376730    5.559459   23.122526    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.304419    2.055727    6.117184    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:30:09 -4596.551577  -1.85
iter:   2 17:31:08 -4596.064614  -2.86  -2.13
iter:   3 17:32:15 -4595.740512  -3.64  -2.10
iter:   4 17:33:23 -4595.719857c -3.81  -2.29
iter:   5 17:34:32 -4595.565561c -3.62  -2.41
iter:   6 17:35:43 -4595.520193c -4.08  -2.54
iter:   7 17:36:40 -4595.483811c -5.12  -2.68
iter:   8 17:37:40 -4595.469903c -4.68  -2.81
iter:   9 17:38:36 -4595.491930c -5.20  -2.88
iter:  10 17:39:44 -4595.465337c -4.14  -2.89
iter:  11 17:40:46 -4595.464550c -5.27  -3.20
iter:  12 17:41:43 -4595.466398c -5.80  -3.26
iter:  13 17:42:44 -4595.463169c -6.28  -3.23
iter:  14 17:44:01 -4595.462804c -4.99  -3.34
iter:  15 17:45:23 -4595.462831c -6.10  -3.63
iter:  16 17:46:37 -4595.464068c -5.72  -3.75
iter:  17 17:47:47 -4595.462004c -6.66  -3.74
iter:  18 17:48:45 -4595.462917c -7.22  -4.05c
iter:  19 17:49:48 -4595.462547c -7.36  -4.20c
iter:  20 17:51:01 -4595.462853c -6.28  -4.23c
iter:  21 17:51:58 -4595.462736c -7.57c -4.39c

Converged after 21 iterations.

Dipole moment: (-45.855202, -37.821859, 0.010379) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +565.479436
Potential:     -582.637411
External:        +0.000000
XC:            -4577.248039
Entropy (-ST):   -1.005167
Local:           -0.554139
--------------------------
Free energy:   -4595.965319
Extrapolated:  -4595.462736

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -1.09275    1.79395
  0   345     -1.05800    1.72029
  0   346     -0.97011    1.43723
  0   347     -0.93707    1.29463

  1   344     -1.04372    1.68416
  1   345     -1.00104    1.55352
  1   346     -0.81382    0.69715
  1   347     -0.75797    0.46874


Fermi level: -0.87635

No gap

Forces in eV/Ang:
  0 Cu   -0.27407   -0.11440    0.01378
  1 Cu   -0.09042   -0.12664   -0.18982
  2 Cu    0.14830   -0.04829   -0.04973
  3 Cu   -0.11646    0.10621   -0.10339
  4 Cu    0.01587   -0.15071   -0.15150
  5 Cu    0.09324   -0.06858    0.09418
  6 Cu   -0.22183   -0.02801    0.20872
  7 Cu    0.10983    0.07308    0.18756
  8 Cu    0.00488    0.23891    0.42666
  9 Cu   -0.07993    0.08940   -0.31933
 10 Cu   -0.07146    0.02263    0.02406
 11 Cu    0.01006    0.11360    0.27858
 12 Cu    0.03682   -0.27612    0.06802
 13 Cu   -0.03993    0.06394   -0.02269
 14 Cu   -0.13700   -0.11107    0.09014
 15 Cu   -0.06108   -0.12732   -0.17454
 16 Cu    0.09396    0.07971   -0.03584
 17 Cu   -0.18959   -0.06469    0.15621
 18 Cu    0.06155    0.38772    0.00034
 19 Cu    0.09404    0.27201   -0.16293
 20 Cu   -0.05028    0.10475   -0.11919
 21 Cu   -0.01839    0.07085   -0.01401
 22 Cu   -0.11601   -0.07565   -0.07484
 23 Cu   -0.06362   -0.11525   -0.10418
 24 Cu    0.06062    0.10507    0.12497
 25 Cu    0.06317   -0.08532    0.09362
 26 Cu   -0.08864   -0.18542   -0.06098
 27 Cu    0.05238   -0.11347    0.11607
 28 Cu   -0.03952   -0.23502    0.22330
 29 Cu   -0.06069    0.22350    0.09174
 30 Cu   -0.06429   -0.14121    0.09110
 31 Cu    0.16345    0.05419   -0.15192
 32 Cu   -0.06984   -0.08834    0.02137
 33 Cu    0.11489    0.19782    0.05402
 34 Cu   -0.04895    0.09768   -0.08118
 35 Cu    0.06477    0.12328    0.18617
 36 Cu    0.12327    0.11347   -0.08084
 37 Cu    0.12034    0.09101    0.07760
 38 Cu    0.01166   -0.09308    0.00405
 39 Cu    0.03233   -0.03772    0.03379
 40 Cu   -0.01146    0.22743   -0.05378
 41 Cu   -0.04288   -0.35401    0.03233
 42 Cu   -0.00709   -0.09276   -0.24077
 43 Cu   -0.08696   -0.12324   -0.15241
 44 Cu    0.20809    0.03193   -0.24284
 45 Cu    0.07606   -0.03158   -0.01713
 46 Cu   -0.02674    0.14840    0.15875
 47 Cu    0.11645   -0.10443    0.11831
 48 Cu    0.08595   -0.07577    0.28265
 49 Cu    0.10333    0.14323    0.19403
 50 Cu    0.25049    0.12303   -0.01393
 51 Cu    0.00466   -0.25914   -0.40568
 52 Cu   -0.10606    0.05708   -0.07475
 53 Cu   -0.15819    0.03838    0.05755
 54 Cl   -0.09600    0.02246    0.31476
 55 Cl    0.18362   -0.17596   -0.52789
 56 Cl   -0.11413   -0.09380   -0.06302
 57 Cl    0.07258    0.15504   -0.01445
 58 Cl   -0.11850    0.25107    0.03585
 59 Cl    0.09968   -0.26821   -0.10903
 60 Cl   -0.08810    0.16086    0.11192
 61 Cl    0.07842   -0.14569   -0.12574
 62 Cl   -0.01562   -0.17088    0.08353
 63 Cl    0.00460    0.17644   -0.11208
 64 Cl   -0.39090   -0.20275    0.65810
 65 Cl    0.40345    0.21865   -0.68570
 66 Cl    0.03874   -0.07386    0.13595
 67 Cl   -0.03784    0.07350   -0.12301

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                          Cl           
                                       
                             Cl        
                                       
             CCl     Cl                
           Cu     Cu    Cu             
                 Cu       Cl           
          Cl   Cu     CCu   Cu         
              CCu   CCu    Cu          
         Cu                            
           CuCu   CCu   CCu            
          Cu    CCu   CCu   Cu         
                                       
         Cu   CCu   CCu    Cu          
            CCu   CCu   CuCu           
                            Cu         
          Cu    CCu   CCu              
         Cu   CCu     Cu   Cu          
           Cl       Cu                 
             Cu    Cu     Cu           
                Cl     CCl             
                                       
        Cl                             
                                       
           Cl                          
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     2.160160    1.946329    9.956102    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.670678    0.578448   11.889335    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.178701    0.571246   11.910464    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.975211    1.798764   13.764470    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.609928    0.536587   15.572281    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.229280    0.516943   15.494679    ( 0.0000,  0.0000,  0.0000)
   6 Cu     2.041651    1.820659   17.302175    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.596376    0.507725   19.005060    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.170099    0.532496   19.321517    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.685828    3.123708   12.025218    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.612526    3.141107   15.526653    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.623395    3.056467   18.946930    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.369976    1.998708   10.055730    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.896308    0.553721   11.998482    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.217975    1.848120   13.753122    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.798121    0.539543   15.527994    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.115148    1.793931   17.240550    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.881172    0.450213   19.076001    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.761206    1.719530   10.114787    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.439064    4.466304    9.857093    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.292026    3.146607   11.913229    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.861955    3.117229   11.929700    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.574111    1.854279   13.723627    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.483610    4.474867   13.738884    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.204860    3.124757   15.491700    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.781891    3.158372   15.492156    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.510933    1.847519   17.377061    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.398647    4.451063   17.324726    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.246559    3.128874   19.381843    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.901718    3.038589   19.012674    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.795920    4.551668   10.221121    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.814549    7.150911   10.159476    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.570988    5.803401   11.992317    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.172533    5.746312   11.861519    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.902879    4.437686   13.741274    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.893337    7.057238   13.705131    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.474369    5.748339   15.481907    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.118414    5.740585   15.507953    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.830230    4.484817   17.306604    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.797969    7.040951   17.233915    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.324077    5.613300   19.179842    ( 0.0000,  0.0000,  0.0000)
  41 Cu     2.933846    5.873107   19.118007    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.068961    4.548217   10.287377    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.088209    7.096802   10.233168    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.650394    5.777746   11.939523    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.075550    4.458706   13.709977    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.085672    7.062437   13.662240    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.715153    5.799253   15.467555    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.003393    4.473841   17.216642    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.016272    7.017653   17.346188    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.540400    5.646165   19.279760    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.514497    7.072047    9.928040    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.464832    7.084950   13.735804    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.514594    7.030953   17.326707    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.980942    4.002778   20.838061    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.707445    3.626189    8.414586    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.370642   -0.859887   20.796260    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.322707    8.448418    8.446184    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.626709    4.393553   20.698712    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.063764    3.217609    8.551366    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.347074    0.411496    8.466021    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.355955    7.186397   20.772567    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.249846    1.809472   20.638391    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.441334    5.798656    8.606072    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.060728    5.936937    7.516139    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.641077    1.662914   21.688456    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.392676    5.556916   23.058040    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.288470    2.059821    6.182228    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:53:53 -4596.590470  -1.83
iter:   2 17:54:59 -4595.766246  -2.96  -2.12
iter:   3 17:56:01 -4595.820424  -3.52  -2.26
iter:   4 17:57:11 -4595.626396c -3.51  -2.40
iter:   5 17:58:22 -4595.551007c -4.23  -2.50
iter:   6 17:59:33 -4595.573998c -4.24  -2.67
iter:   7 18:00:32 -4595.552688c -4.55  -2.74
iter:   8 18:01:30 -4595.532192c -5.24  -2.80
iter:   9 18:02:32 -4595.549908c -4.32  -2.92
iter:  10 18:03:31 -4595.539448c -4.72  -2.83
iter:  11 18:04:26 -4595.526939c -5.41  -3.11
iter:  12 18:05:34 -4595.522853c -6.06  -3.29
iter:  13 18:06:33 -4595.523883c -5.10  -3.32
iter:  14 18:07:29 -4595.520960c -5.95  -3.42
iter:  15 18:08:27 -4595.520021c -6.33  -3.76
iter:  16 18:09:53 -4595.520937c -6.92  -3.85
iter:  17 18:11:03 -4595.520041c -6.78  -3.86
iter:  18 18:12:00 -4595.521518c -6.34  -4.02c
iter:  19 18:13:06 -4595.521298c -7.30  -4.09c
iter:  20 18:14:05 -4595.521316c -7.40  -4.23c
iter:  21 18:15:06 -4595.521220c -7.16  -4.37c
iter:  22 18:16:27 -4595.521093c -7.75c -4.54c

Converged after 22 iterations.

Dipole moment: (-48.110541, -37.530992, 0.011535) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +577.629443
Potential:     -592.202814
External:        +0.000000
XC:            -4579.954283
Entropy (-ST):   -0.952078
Local:           -0.517400
--------------------------
Free energy:   -4595.997132
Extrapolated:  -4595.521093

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -1.04702    1.78887
  0   345     -1.01073    1.70990
  0   346     -0.91857    1.40213
  0   347     -0.89423    1.29543

  1   344     -0.99453    1.66738
  1   345     -0.96122    1.56451
  1   346     -0.75276    0.61764
  1   347     -0.69848    0.41223


Fermi level: -0.83333

No gap

Forces in eV/Ang:
  0 Cu   -0.32766   -0.17693    0.05250
  1 Cu   -0.12419   -0.16398   -0.21963
  2 Cu    0.20161   -0.07423   -0.06316
  3 Cu   -0.16986    0.13558   -0.13787
  4 Cu    0.02254   -0.18258   -0.18865
  5 Cu    0.11335   -0.08721    0.12594
  6 Cu   -0.26699   -0.03416    0.25580
  7 Cu    0.14078    0.13991    0.20249
  8 Cu    0.03374    0.27787    0.45547
  9 Cu   -0.11438    0.08906   -0.40965
 10 Cu   -0.07701    0.03187    0.03659
 11 Cu    0.01338    0.15512    0.33567
 12 Cu    0.06183   -0.34859    0.07925
 13 Cu   -0.03561    0.07525   -0.04740
 14 Cu   -0.17581   -0.14427    0.10742
 15 Cu   -0.08504   -0.15515   -0.24246
 16 Cu    0.13010    0.13247   -0.01939
 17 Cu   -0.23073   -0.06523    0.18002
 18 Cu    0.10145    0.51863    0.00063
 19 Cu    0.03359    0.35686   -0.12557
 20 Cu   -0.05712    0.12021   -0.14800
 21 Cu   -0.01255    0.10618   -0.02565
 22 Cu   -0.14906   -0.09232   -0.09333
 23 Cu   -0.06944   -0.14772   -0.14510
 24 Cu    0.06709    0.13463    0.17262
 25 Cu    0.09644   -0.10563    0.11137
 26 Cu   -0.12024   -0.23745   -0.11478
 27 Cu    0.05881   -0.13104    0.14427
 28 Cu    0.01519   -0.30773    0.18498
 29 Cu   -0.07152    0.32371    0.17003
 30 Cu   -0.06185   -0.22748    0.02701
 31 Cu    0.19931    0.04851   -0.17988
 32 Cu   -0.10079   -0.13835    0.01151
 33 Cu    0.15970    0.25667    0.11202
 34 Cu   -0.07655    0.12337   -0.09185
 35 Cu    0.08983    0.15156    0.25757
 36 Cu    0.15966    0.14894   -0.09501
 37 Cu    0.15403    0.11315    0.09728
 38 Cu    0.00476   -0.13280    0.01618
 39 Cu    0.02903   -0.04086    0.06278
 40 Cu   -0.02763    0.28335   -0.06635
 41 Cu   -0.07718   -0.47127    0.03888
 42 Cu   -0.01700   -0.13742   -0.30159
 43 Cu   -0.11383   -0.20120   -0.16403
 44 Cu    0.24830    0.03916   -0.29927
 45 Cu    0.08193   -0.04404   -0.02904
 46 Cu   -0.03583    0.18054    0.19886
 47 Cu    0.16808   -0.13161    0.15644
 48 Cu    0.11553   -0.08121    0.36292
 49 Cu    0.14202    0.18655    0.22333
 50 Cu    0.30614    0.20181   -0.06647
 51 Cu   -0.02033   -0.31044   -0.45013
 52 Cu   -0.12968    0.07289   -0.09800
 53 Cu   -0.21326    0.06134    0.07354
 54 Cl   -0.12572   -0.06040    0.38341
 55 Cl    0.22384   -0.13870   -0.59913
 56 Cl   -0.22147   -0.14491   -0.05956
 57 Cl    0.16956    0.22928   -0.02039
 58 Cl   -0.23949    0.42293    0.05319
 59 Cl    0.22023   -0.44043   -0.14177
 60 Cl   -0.16473    0.22875    0.16417
 61 Cl    0.15206   -0.20672   -0.17010
 62 Cl   -0.00168   -0.21118    0.08573
 63 Cl   -0.01111    0.22013   -0.11625
 64 Cl   -0.54370   -0.26183    0.71217
 65 Cl    0.55575    0.26966   -0.72886
 66 Cl    0.04744   -0.08063    0.20043
 67 Cl   -0.04713    0.08104   -0.18521

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                          Cl           
                                       
                             Cl        
                                       
             Cl       Cl               
           Cu Cl  Cu    Cu             
                 Cu       Cl           
          Cl   Cu     CCu   Cu         
         Cu   CCu   CCu    Cu          
                                       
           CuCu   CCu   CCu            
          Cu    CCu   CCu   Cu         
                                       
         Cu   CCu   CCu    Cu          
            CCu   CCu   CuCu           
                            Cu         
          Cu    CCu   CCu              
         Cu   CCu     Cu   Cu          
           Cl       Cu                 
             Cu    Cu  Cl Cu           
               Cl       Cl             
                                       
        Cl                             
                                       
           Cl                          
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     2.144951    1.946474    9.985883    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.677359    0.591827   11.882627    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.167997    0.574030   11.913783    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.983837    1.796118   13.770638    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.613887    0.533397   15.571672    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.235246    0.513004   15.492235    ( 0.0000,  0.0000,  0.0000)
   6 Cu     2.044251    1.814512   17.289132    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.583044    0.492827   19.001269    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.146177    0.542959   19.340322    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.696502    3.132550   12.038780    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.612525    3.137797   15.530054    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.612352    3.037911   18.914073    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.358709    2.023908   10.062161    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.898985    0.561735   12.014080    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.228161    1.853618   13.757722    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.793392    0.532921   15.527850    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.100690    1.770018   17.226377    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.882150    0.425934   19.067673    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.750615    1.713234   10.135444    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.441348    4.467532    9.831522    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.299513    3.155131   11.916984    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.860369    3.114713   11.936705    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.578631    1.853560   13.725291    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.480425    4.479880   13.743800    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.207501    3.119118   15.485889    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.773567    3.155942   15.486827    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.503846    1.839226   17.380457    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.391882    4.441456   17.320255    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.244453    3.127221   19.407267    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.893270    3.009927   18.995562    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.805426    4.580498   10.238853    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.814000    7.177064   10.167330    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.585440    5.826951   12.005411    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.178810    5.753213   11.857338    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.910809    4.439143   13.745964    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.897898    7.062217   13.704450    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.464246    5.741416   15.476684    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.113958    5.739721   15.505578    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.832141    4.487060   17.299445    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.794595    7.031802   17.217857    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.334694    5.590283   19.175322    ( 0.0000,  0.0000,  0.0000)
  41 Cu     2.944227    5.878415   19.096709    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.081267    4.568143   10.321194    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.100836    7.111544   10.237321    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.647827    5.783190   11.953115    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.075481    4.461448   13.706536    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.082016    7.064544   13.662324    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.706508    5.800792   15.460770    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.993666    4.464875   17.204057    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.008709    7.003152   17.352872    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.555132    5.644540   19.249647    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.537451    7.061969    9.909771    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.458849    7.088173   13.737126    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.524755    7.027874   17.323149    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.026837    4.039883   20.817619    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.662117    3.591958    8.436017    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.353178   -0.887256   20.795800    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.340172    8.474720    8.447325    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.644223    4.382837   20.672839    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.047260    3.230957    8.580238    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.351763    0.427876    8.480880    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.353526    7.169447   20.757821    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.234324    1.810891   20.626457    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.455747    5.798284    8.618536    ( 0.0000,  0.0000,  0.0000)
  64 Cl     5.037220    5.943439    7.710922    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.664671    1.662392   21.489853    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.408754    5.552177   23.007602    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.272259    2.065703    6.233354    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:18:11 -4597.176385  -1.94
iter:   2 18:19:14 -4596.993669  -2.40  -2.00
iter:   3 18:20:20 -4595.833194  -2.87  -2.19
iter:   4 18:21:19 -4595.726931  -4.12  -2.30
iter:   5 18:22:16 -4595.697689c -4.56  -2.72
iter:   6 18:23:16 -4595.679978c -4.78  -2.72
iter:   7 18:24:17 -4595.750140c -3.67  -2.80
iter:   8 18:25:28 -4595.684667c -4.37  -2.69
iter:   9 18:26:28 -4595.676163c -5.28  -3.08
iter:  10 18:27:24 -4595.658889c -4.76  -3.11
iter:  11 18:28:27 -4595.679396c -5.03  -3.23
iter:  12 18:29:31 -4595.668944c -5.30  -3.23
iter:  13 18:30:34 -4595.664273c -5.81  -3.53
iter:  14 18:31:36 -4595.664359c -6.24  -3.62
iter:  15 18:32:33 -4595.663960c -5.77  -3.61
iter:  16 18:33:34 -4595.663755c -6.19  -3.76
iter:  17 18:35:13 -4595.663705c -6.56  -4.17c
iter:  18 18:36:31 -4595.664215c -6.26  -4.25c
iter:  19 18:37:43 -4595.663226c -6.97  -4.37c
iter:  20 18:38:44 -4595.663861c -7.33  -4.40c
iter:  21 18:39:57 -4595.663864c -8.33c -4.63c

Converged after 21 iterations.

Dipole moment: (-49.491734, -37.032284, 0.013403) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +589.115214
Potential:     -601.320523
External:        +0.000000
XC:            -4582.523087
Entropy (-ST):   -0.901468
Local:           -0.484734
--------------------------
Free energy:   -4596.114598
Extrapolated:  -4595.663864

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.98938    1.78217
  0   345     -0.95013    1.69350
  0   346     -0.85700    1.37055
  0   347     -0.83989    1.29452

  1   344     -0.93562    1.65393
  1   345     -0.90806    1.56784
  1   346     -0.68695    0.56893
  1   347     -0.63397    0.37931


Fermi level: -0.77919

No gap

Forces in eV/Ang:
  0 Cu   -0.33941   -0.20991    0.06113
  1 Cu   -0.15777   -0.20297   -0.20957
  2 Cu    0.26630   -0.10727   -0.05997
  3 Cu   -0.20768    0.16137   -0.16708
  4 Cu    0.02241   -0.19464   -0.20010
  5 Cu    0.10405   -0.09526    0.14580
  6 Cu   -0.29848   -0.03970    0.28701
  7 Cu    0.16747    0.19069    0.19228
  8 Cu    0.10169    0.21232    0.30203
  9 Cu   -0.14234    0.08567   -0.44869
 10 Cu   -0.07742    0.03935    0.03983
 11 Cu    0.01884    0.18435    0.36687
 12 Cu    0.09541   -0.40285    0.11512
 13 Cu   -0.03118    0.07732   -0.07440
 14 Cu   -0.20187   -0.16753    0.10955
 15 Cu   -0.09602   -0.16644   -0.29525
 16 Cu    0.17500    0.19576    0.00061
 17 Cu   -0.26846   -0.05752    0.18148
 18 Cu    0.12178    0.61007    0.02405
 19 Cu   -0.05655    0.38486   -0.02698
 20 Cu   -0.05890    0.12495   -0.15517
 21 Cu    0.00387    0.15502   -0.02268
 22 Cu   -0.17694   -0.09388   -0.10710
 23 Cu   -0.05685   -0.17034   -0.17754
 24 Cu    0.05613    0.15450    0.20854
 25 Cu    0.13713   -0.11303    0.12057
 26 Cu   -0.14581   -0.27519   -0.16866
 27 Cu    0.05880   -0.13712    0.15246
 28 Cu    0.10190   -0.31077    0.06606
 29 Cu   -0.08019    0.40940    0.22593
 30 Cu   -0.05709   -0.30693   -0.03343
 31 Cu    0.23214    0.03198   -0.18507
 32 Cu   -0.14265   -0.19977   -0.00169
 33 Cu    0.19668    0.30213    0.17323
 34 Cu   -0.11319    0.13380   -0.09778
 35 Cu    0.10242    0.16526    0.31252
 36 Cu    0.18498    0.17481   -0.09458
 37 Cu    0.18142    0.11989    0.11200
 38 Cu   -0.01311   -0.18423    0.01574
 39 Cu    0.02635   -0.03686    0.09223
 40 Cu   -0.05263    0.32250   -0.10633
 41 Cu   -0.09319   -0.55311    0.02298
 42 Cu   -0.02809   -0.17221   -0.33379
 43 Cu   -0.13986   -0.25702   -0.15515
 44 Cu    0.27588    0.04610   -0.33691
 45 Cu    0.08238   -0.05429   -0.03400
 46 Cu   -0.03799    0.19323    0.21179
 47 Cu    0.20486   -0.15506    0.18691
 48 Cu    0.13966   -0.08307    0.39428
 49 Cu    0.18090    0.22891    0.21127
 50 Cu    0.31964    0.24660   -0.08880
 51 Cu   -0.07609   -0.28047   -0.34911
 52 Cu   -0.12267    0.07954   -0.11204
 53 Cu   -0.27790    0.09126    0.07130
 54 Cl   -0.13516   -0.15374    0.41683
 55 Cl    0.23695   -0.07802   -0.62497
 56 Cl   -0.32221   -0.14909   -0.01610
 57 Cl    0.26956    0.26237   -0.05992
 58 Cl   -0.37524    0.55165    0.11164
 59 Cl    0.35479   -0.56667   -0.21383
 60 Cl   -0.24076    0.30997    0.18948
 61 Cl    0.22060   -0.27363   -0.18924
 62 Cl    0.04315   -0.25401    0.10185
 63 Cl   -0.05064    0.26480   -0.13027
 64 Cl   -0.63079   -0.32503    0.57605
 65 Cl    0.62385    0.31655   -0.52677
 66 Cl    0.05177   -0.08961    0.27275
 67 Cl   -0.05262    0.09004   -0.25589

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                          Cl           
                                       
                             Cl        
                                       
             Cl       Cl               
           Cu  Cl Cu    Cu             
                 Cu       Cl           
         Clu   Cu     CCu   Cu         
        Cu    CCu   CuCu   Cu          
                                       
           CuCu   CCu   CCu            
          Cu    CCu   CCu   Cu         
                                       
         Cu   CCu   CCu    Cu          
            CCu   CCu   CuCu           
                                       
          Cu   CuCu   CCu    Cu        
         Cu   CCu     Cu   Cu          
           Cl       Cu                 
             Cu    Cu Cl  Cu           
               Cl       Cl             
                                       
        Cl                             
                                       
           Cl                          
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.982133    1.891772   10.020870    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.671489    0.617434   11.787292    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.137662    0.561669   11.843836    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.977154    1.804037   13.750534    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.620046    0.515806   15.557215    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.243613    0.503526   15.523360    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.987508    1.806427   17.324451    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.544436    0.459233   19.169462    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.058667    0.610262   19.464725    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.689610    3.163932   11.961740    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.597489    3.134421   15.562902    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.571194    3.043066   19.004157    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.258391    1.991262   10.003949    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.865243    0.580003   11.975959    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.219090    1.871907   13.744045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.772357    0.495286   15.542452    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.062099    1.698874   17.271620    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.884628    0.396983   19.153771    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.646318    1.776001   10.084971    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.452187    4.490375    9.720510    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.275251    3.188057   11.842041    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.823667    3.108544   11.885858    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.549865    1.841898   13.702786    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.468884    4.484269   13.730421    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.217579    3.114807   15.500840    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.748296    3.137234   15.511279    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.471895    1.795304   17.443307    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.419224    4.407350   17.392104    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.235887    3.110843   19.517077    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.846596    2.970962   19.088803    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.849548    4.631065   10.152601    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.810851    7.216522   10.081466    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.627407    5.900486   11.958422    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.212021    5.797953   11.791435    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.938169    4.458857   13.721962    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.917765    7.097136   13.689581    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.472308    5.721168   15.489372    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.141750    5.749955   15.529557    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.868318    4.492202   17.350303    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.822761    7.014298   17.257086    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.432837    5.624321   19.244480    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.046541    5.817556   19.144816    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.124494    4.566415   10.237823    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.142390    7.141191   10.071494    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.703953    5.790682   11.918030    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.091694    4.464774   13.674765    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.074236    7.080183   13.676800    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.713781    5.791720   15.482604    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.005730    4.437247   17.283261    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.014551    6.977709   17.450360    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.710062    5.699886   19.213869    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.627020    6.993635    9.775129    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.448543    7.095617   13.705891    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.552057    7.039918   17.391860    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.042469    4.067977   20.887519    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.652065    3.550098    8.364504    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.344063   -1.006703   20.918256    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.346361    8.594168    8.325857    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.606549    4.527630   20.768626    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.094319    3.086008    8.489445    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.384066    0.359116    8.408421    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.324592    7.227255   20.826770    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.176270    1.831107   20.764015    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.506351    5.772620    8.479271    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.940756    5.894465    7.879137    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.761678    1.719859   21.325008    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.426483    5.529513   23.071259    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.253143    2.085901    6.172046    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:41:35 -4667.144638  -0.53
iter:   2 18:42:37 -4621.444245  -0.65  -1.21
iter:   3 18:43:37 -4605.824912  -2.09  -1.70
iter:   4 18:44:38 -4600.829260  -2.23  -1.82
iter:   5 18:45:41 -4599.619133  -1.86  -1.92
iter:   6 18:46:41 -4596.468398  -2.48  -1.95
iter:   7 18:47:52 -4596.500452  -2.97  -2.31
iter:   8 18:49:08 -4596.835760  -3.60  -2.14
iter:   9 18:50:17 -4596.747088c -4.17  -2.05
iter:  10 18:51:21 -4596.480218  -4.36  -2.08
iter:  11 18:52:18 -4596.288590  -4.44  -2.17
iter:  12 18:53:17 -4596.158100c -4.41  -2.29
iter:  13 18:54:27 -4596.262418c -3.00  -2.40
iter:  14 18:55:31 -4596.147154c -3.46  -2.36
iter:  15 18:56:29 -4596.091073c -3.73  -2.49
iter:  16 18:57:25 -4596.068168c -3.85  -2.64
iter:  17 18:58:23 -4596.028716c -4.44  -2.72
iter:  18 18:59:24 -4596.039606c -4.82  -2.86
iter:  19 19:00:22 -4596.119766c -4.25  -2.78
iter:  20 19:01:20 -4596.037061c -4.22  -2.74
iter:  21 19:02:18 -4596.024381c -4.70  -3.06
iter:  22 19:03:17 -4596.019085c -5.34  -3.04
iter:  23 19:04:21 -4596.016947c -5.91  -3.29
iter:  24 19:05:20 -4596.017651c -5.42  -3.28
iter:  25 19:06:17 -4596.013904c -6.00  -3.33
iter:  26 19:07:13 -4596.012633c -5.52  -3.39
iter:  27 19:08:11 -4596.014802c -6.34  -3.52
iter:  28 19:09:13 -4596.014292c -6.41  -3.49
iter:  29 19:10:24 -4596.014570c -5.68  -3.57
iter:  30 19:11:28 -4596.014085c -5.87  -3.50
iter:  31 19:12:23 -4596.013647c -6.62  -3.97
iter:  32 19:13:20 -4596.014278c -7.03  -4.02c
iter:  33 19:14:21 -4596.013557c -6.61  -4.13c
iter:  34 19:15:19 -4596.014127c -6.90  -4.21c
iter:  35 19:16:20 -4596.014059c -7.81c -4.37c

Converged after 35 iterations.

Dipole moment: (-46.258127, -35.578854, 0.010322) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +579.939126
Potential:     -594.692214
External:        +0.000000
XC:            -4580.236776
Entropy (-ST):   -0.869933
Local:           -0.589229
--------------------------
Free energy:   -4596.449026
Extrapolated:  -4596.014059

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.93279    1.79984
  0   345     -0.86917    1.65275
  0   346     -0.78348    1.33782
  0   347     -0.75551    1.20868

  1   344     -0.87642    1.67307
  1   345     -0.85039    1.59551
  1   346     -0.63600    0.63226
  1   347     -0.58557    0.43651


Fermi level: -0.71316

No gap

Forces in eV/Ang:
  0 Cu    0.06134    0.16875   -0.43747
  1 Cu   -0.32154   -0.31751    0.15808
  2 Cu    0.46480   -0.18805    0.03423
  3 Cu   -0.21163    0.17910   -0.18117
  4 Cu   -0.02682   -0.07330   -0.07281
  5 Cu   -0.07656   -0.03333    0.13303
  6 Cu   -0.25359    0.00418    0.32212
  7 Cu    0.16367    0.19256    0.05373
  8 Cu    0.38907   -0.63151   -0.87476
  9 Cu   -0.19756    0.08620   -0.21763
 10 Cu   -0.04353    0.03268   -0.01543
 11 Cu    0.09164    0.08982    0.26811
 12 Cu    0.37442   -0.52812    0.47471
 13 Cu   -0.01364    0.04517   -0.19422
 14 Cu   -0.18213   -0.16295    0.04586
 15 Cu    0.00594   -0.06791   -0.27483
 16 Cu    0.32100    0.45025    0.14657
 17 Cu   -0.27447    0.05307    0.01902
 18 Cu    0.11021    0.46573    0.19518
 19 Cu   -0.03164   -0.17110    0.24496
 20 Cu   -0.02216    0.07645   -0.03377
 21 Cu    0.12768    0.36157    0.03301
 22 Cu   -0.11258    0.01093   -0.07604
 23 Cu    0.11928   -0.15011   -0.23944
 24 Cu   -0.10832    0.13147    0.25872
 25 Cu    0.29607   -0.06068    0.08718
 26 Cu   -0.14106   -0.19437   -0.22034
 27 Cu    0.01218   -0.08262    0.03634
 28 Cu    0.09478    0.28342   -0.32547
 29 Cu    0.05203    0.38586    0.03085
 30 Cu   -0.12712   -0.35938    0.00146
 31 Cu    0.23172   -0.09781   -0.02865
 32 Cu   -0.31503   -0.44560   -0.11494
 33 Cu    0.20544    0.23287    0.24782
 34 Cu   -0.27741    0.07095   -0.07370
 35 Cu    0.00515    0.08211    0.29208
 36 Cu    0.17606    0.18154   -0.02835
 37 Cu    0.11297    0.02535    0.08404
 38 Cu   -0.13965   -0.37969   -0.01762
 39 Cu    0.02038   -0.00780    0.20958
 40 Cu   -0.30342    0.42387   -0.45141
 41 Cu   -0.08960   -0.42234   -0.14010
 42 Cu   -0.10693   -0.10199   -0.25833
 43 Cu   -0.14892   -0.22081   -0.03826
 44 Cu    0.22553    0.00842   -0.36122
 45 Cu    0.04218   -0.05498    0.00639
 46 Cu    0.01200    0.07281    0.07832
 47 Cu    0.20648   -0.16830    0.19103
 48 Cu    0.18640   -0.10923    0.16790
 49 Cu    0.34663    0.34751   -0.16391
 50 Cu   -0.08164   -0.14299    0.44654
 51 Cu   -0.34593    0.46280    0.71149
 52 Cu    0.06352    0.02150   -0.09955
 53 Cu   -0.46582    0.16980   -0.03021
 54 Cl    0.02980    0.06807    0.11264
 55 Cl    0.02773   -0.18849   -0.21877
 56 Cl   -0.27960    0.56989    0.03495
 57 Cl    0.27535   -0.43776   -0.09958
 58 Cl   -0.14807   -0.11076    0.35761
 59 Cl    0.08296    0.12148   -0.47048
 60 Cl   -0.35556    0.67610    0.18489
 61 Cl    0.28564   -0.58908   -0.17718
 62 Cl    0.35904   -0.34600   -0.03759
 63 Cl   -0.32511    0.34879    0.02581
 64 Cl    0.03484   -0.62994   -0.62901
 65 Cl   -0.08457    0.57219    0.90138
 66 Cl    0.04896   -0.09906    0.28263
 67 Cl   -0.05078    0.09868   -0.27029

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                          Cl           
                                       
                             Cl        
                                       
             Cl       Cl               
           Cu Cl  Cu    Cu             
                 Cu       Cl           
          Cl   Cu     CCu   Cu         
        Cu    CCu   CCu    Cu          
                                       
           CuCu   CCu   CCu            
          Cu    CCu   CCu   Cu         
                                       
         Cu   CCu   CCu    Cu          
            CCu   CCu   CuCu           
                                       
          Cu   CuCu   CCu    Cu        
         Cu   CCu     Cu   Cu          
           Cl       Cu                 
             Cu    Cu  Cl Cu           
               Cl       Cl             
                                       
        Cl                             
                                       
           Cl                          
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     2.050513    1.914746   10.006176    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.673954    0.606680   11.827331    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.150402    0.566860   11.873212    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.979961    1.800711   13.758977    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.617460    0.523194   15.563286    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.240099    0.507507   15.510288    ( 0.0000,  0.0000,  0.0000)
   6 Cu     2.011339    1.809823   17.309618    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.560650    0.473342   19.098825    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.095419    0.581997   19.412478    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.692505    3.150752   11.994095    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.603804    3.135839   15.549107    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.588480    3.040901   18.966324    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.300523    2.004972   10.028397    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.879414    0.572331   11.991969    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.222899    1.864226   13.749789    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.781191    0.511092   15.536320    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.078306    1.728753   17.252619    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.883588    0.409142   19.117612    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.690120    1.749640   10.106168    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.447635    4.480782    9.767132    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.285440    3.174229   11.873515    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.839081    3.111135   11.907213    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.561946    1.846795   13.712238    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.473731    4.482426   13.736040    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.213347    3.116617   15.494561    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.758910    3.145091   15.501010    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.485314    1.813750   17.416911    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.407741    4.421674   17.361929    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.239485    3.117721   19.470959    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.866198    2.987327   19.049644    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.831018    4.609828   10.188825    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.812174    7.199950   10.117527    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.609782    5.869603   11.978156    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.198073    5.779163   11.819113    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.926679    4.450578   13.732042    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.909421    7.082471   13.695826    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.468922    5.729672   15.484043    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.130078    5.745657   15.519487    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.853125    4.490042   17.328944    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.810932    7.021649   17.240611    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.391620    5.610026   19.215435    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.003572    5.843115   19.124613    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.106340    4.567141   10.272837    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.124938    7.128740   10.141137    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.680381    5.787535   11.932765    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.084885    4.463377   13.688108    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.077504    7.073615   13.670720    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.710727    5.795530   15.473434    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.000663    4.448850   17.249997    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.012097    6.988394   17.409417    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.644995    5.676642   19.228895    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.589403    7.022334    9.831676    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.452871    7.092491   13.719009    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.540591    7.034860   17.363003    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.035904    4.056178   20.858162    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.656287    3.567678    8.394538    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.347891   -0.956538   20.866828    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.343762    8.544002    8.376871    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.622371    4.466821   20.728398    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.074555    3.146883    8.527576    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.370499    0.387993    8.438852    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.336743    7.202977   20.797813    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.200651    1.822617   20.706244    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.485098    5.783398    8.537759    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.981269    5.915033    7.808490    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.720937    1.695724   21.394239    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.419037    5.539031   23.044524    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.261172    2.077418    6.197794    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:18:21 -4605.258249  -1.33
iter:   2 19:19:29 -4597.181165  -1.92  -1.83
iter:   3 19:20:25 -4596.796031  -3.37  -2.04
iter:   4 19:21:21 -4596.428897  -3.31  -2.26
iter:   5 19:22:30 -4596.409630  -3.07  -2.38
iter:   6 19:23:28 -4596.379982c -3.42  -2.49
iter:   7 19:24:41 -4596.258597c -4.11  -2.54
iter:   8 19:25:47 -4596.193905c -4.07  -2.69
iter:   9 19:26:45 -4596.164657c -4.42  -2.75
iter:  10 19:27:48 -4596.172257c -4.80  -2.91
iter:  11 19:28:55 -4596.159501c -5.34  -2.86
iter:  12 19:29:58 -4596.138610c -4.54  -3.06
iter:  13 19:31:00 -4596.140883c -5.42  -3.16
iter:  14 19:32:03 -4596.147333c -5.68  -3.27
iter:  15 19:33:06 -4596.151223c -5.26  -3.44
iter:  16 19:34:05 -4596.149560c -6.05  -3.68
iter:  17 19:35:16 -4596.148967c -6.00  -3.85
iter:  18 19:36:23 -4596.148598c -6.10  -3.98
iter:  19 19:37:29 -4596.148300c -6.80  -3.93
iter:  20 19:38:58 -4596.148321c -7.19  -4.06c
iter:  21 19:40:14 -4596.147609c -7.00  -4.23c
iter:  22 19:41:30 -4596.148357c -7.11  -4.37c
iter:  23 19:42:30 -4596.148308c -7.24  -4.39c
iter:  24 19:43:25 -4596.148176c -7.49c -4.70c

Converged after 24 iterations.

Dipole moment: (-48.088942, -36.281310, 0.012265) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +580.027876
Potential:     -594.394325
External:        +0.000000
XC:            -4580.776809
Entropy (-ST):   -0.878126
Local:           -0.565855
--------------------------
Free energy:   -4596.587239
Extrapolated:  -4596.148176

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.95869    1.79211
  0   345     -0.90446    1.66734
  0   346     -0.81207    1.33099
  0   347     -0.79537    1.25474

  1   344     -0.90401    1.66608
  1   345     -0.87753    1.58581
  1   346     -0.65835    0.59919
  1   347     -0.60666    0.40647


Fermi level: -0.74328

No gap

Forces in eV/Ang:
  0 Cu   -0.13074    0.01492   -0.21653
  1 Cu   -0.22891   -0.25382   -0.02702
  2 Cu    0.38525   -0.15751   -0.00721
  3 Cu   -0.20871    0.17122   -0.17699
  4 Cu   -0.00742   -0.12684   -0.12916
  5 Cu   -0.00137   -0.05979    0.13700
  6 Cu   -0.27260   -0.01398    0.31672
  7 Cu    0.17261    0.20370    0.10786
  8 Cu    0.25599   -0.12871   -0.17704
  9 Cu   -0.17018    0.07813   -0.32218
 10 Cu   -0.05562    0.03864    0.00595
 11 Cu    0.06820    0.12656    0.30808
 12 Cu    0.24515   -0.47116    0.28403
 13 Cu   -0.01945    0.05769   -0.15110
 14 Cu   -0.18908   -0.16648    0.06915
 15 Cu   -0.03918   -0.10881   -0.28596
 16 Cu    0.26569    0.34357    0.09462
 17 Cu   -0.27477    0.00245    0.09027
 18 Cu    0.11786    0.52895    0.13115
 19 Cu   -0.00933    0.13744    0.03948
 20 Cu   -0.03301    0.09345   -0.08460
 21 Cu    0.08009    0.27698    0.00720
 22 Cu   -0.14047   -0.03343   -0.08997
 23 Cu    0.04417   -0.15766   -0.21376
 24 Cu   -0.03841    0.14031    0.23781
 25 Cu    0.23023   -0.07915    0.09949
 26 Cu   -0.14364   -0.22852   -0.19470
 27 Cu    0.02748   -0.10233    0.08489
 28 Cu    0.06415   -0.05150   -0.05875
 29 Cu   -0.00556    0.39217    0.11033
 30 Cu   -0.09432   -0.33356   -0.01368
 31 Cu    0.23440   -0.03952   -0.09810
 32 Cu   -0.24897   -0.34145   -0.07308
 33 Cu    0.20188    0.26242    0.21338
 34 Cu   -0.20888    0.09390   -0.08183
 35 Cu    0.04828    0.11695    0.30268
 36 Cu    0.17873    0.18078   -0.05287
 37 Cu    0.14239    0.06566    0.09653
 38 Cu   -0.09062   -0.30016    0.00005
 39 Cu    0.02201   -0.01882    0.16793
 40 Cu   -0.18572    0.37476   -0.27476
 41 Cu   -0.09401   -0.48024   -0.08058
 42 Cu   -0.08175   -0.12955   -0.29380
 43 Cu   -0.15287   -0.24626   -0.08397
 44 Cu    0.24673    0.02419   -0.36049
 45 Cu    0.05714   -0.05774   -0.01005
 46 Cu   -0.00754    0.12611    0.13725
 47 Cu    0.20454   -0.16172    0.19069
 48 Cu    0.16205   -0.09078    0.27206
 49 Cu    0.25357    0.28109    0.02312
 50 Cu    0.10887    0.01331    0.21294
 51 Cu   -0.21809    0.00841    0.06426
 52 Cu   -0.01404    0.04593   -0.10310
 53 Cu   -0.39011    0.13952    0.01415
 54 Cl   -0.04101    0.00247    0.20364
 55 Cl    0.12079   -0.16988   -0.36004
 56 Cl   -0.30618    0.24599    0.00078
 57 Cl    0.28123   -0.11734   -0.06866
 58 Cl   -0.26203    0.18530    0.19337
 59 Cl    0.21565   -0.18501   -0.29892
 60 Cl   -0.31037    0.51421    0.21212
 61 Cl    0.26366   -0.44965   -0.20663
 62 Cl    0.22346   -0.30949    0.00739
 63 Cl   -0.20658    0.31776   -0.02703
 64 Cl   -0.31424   -0.43330    0.16387
 65 Cl    0.27649    0.39971   -0.00195
 66 Cl    0.05399   -0.09512    0.28174
 67 Cl   -0.05521    0.09520   -0.26640

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                          Cl           
                                       
                             Cl        
                                       
             Cl      Cl                
           Cu  Cl Cu    Cu             
                 Cu       Cl           
          Cl   Cu     CCu   Cu         
        Cu    CCu   CCu    Cu          
                                       
           CuCu   CCu   CCu            
          Cu    CCu   CCu   Cu         
                                       
         Cu   CCu   CCu    Cu          
            CCu   CCu   CuCu           
                                       
          Cu    CCu   CCu   Cu         
         Cu   CCu     Cu   Cu          
           Cl       Cu                 
             Cu    Cu Cl  Cu           
                Cl      Cl             
                                       
        Cl                             
                                       
           Cl                          
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.986999    1.898131    9.941404    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.645459    0.576164   11.784878    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.178960    0.549203   11.831028    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.948878    1.823999   13.725906    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.615295    0.506478   15.539648    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.235640    0.505622   15.539396    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.955255    1.816306   17.365351    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.578129    0.488345   19.200506    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.100453    0.601225   19.449287    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.659048    3.156701   11.907327    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.589962    3.143881   15.556357    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.590754    3.083927   19.090067    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.302240    1.896546   10.017857    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.854873    0.573365   11.940280    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.186547    1.852591   13.743191    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.775694    0.490408   15.524059    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.104499    1.749780   17.301125    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.872145    0.442252   19.175922    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.673759    1.842975   10.062006    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.459365    4.503833    9.733479    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.254847    3.191032   11.815759    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.827527    3.128319   11.875926    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.525755    1.838679   13.692571    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.471640    4.462964   13.707553    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.215796    3.135953   15.527520    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.772641    3.130389   15.532592    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.476070    1.784619   17.433590    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.438430    4.405269   17.418927    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.234714    3.103193   19.504217    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.856638    3.041118   19.121595    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.828324    4.566640   10.128973    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.819305    7.167505   10.059633    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.586429    5.850355   11.932050    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.213416    5.813402   11.802841    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.916188    4.468420   13.702961    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.915138    7.104800   13.710720    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.503606    5.743490   15.492281    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.165819    5.757844   15.542233    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.863013    4.470486   17.360374    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.833392    7.025692   17.295144    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.394249    5.707740   19.228494    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.020918    5.755234   19.171791    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.102122    4.523600   10.151812    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.112512    7.108831   10.042097    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.734267    5.782236   11.873420    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.099788    4.454785   13.681473    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.077062    7.090536   13.695728    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.742070    5.773809   15.509972    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.035278    4.445049   17.333004    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.044219    7.022809   17.453684    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.702143    5.696099   19.295878    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.589274    6.995356    9.783910    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.455080    7.093071   13.693987    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.510956    7.051114   17.405190    ( 0.0000,  0.0000,  0.0000)
  54 Cl     4.971795    4.038563   20.924924    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.729069    3.563218    8.309809    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.374889   -0.949385   20.897559    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.313482    8.547376    8.339060    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.583956    4.560875   20.810953    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.113244    3.048710    8.436385    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.362218    0.395590    8.408468    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.339025    7.195343   20.826909    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.187555    1.792825   20.770708    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.496290    5.808783    8.468374    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.952148    5.844453    7.647596    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.749161    1.761289   21.568385    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.410329    5.526150   23.163747    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.269428    2.087215    6.078814    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:44:56 -4622.417933  -0.89
iter:   2 19:45:53 -4614.585978  -1.06  -1.41
iter:   3 19:46:54 -4604.013181  -2.11  -1.75
iter:   4 19:47:55 -4601.752271  -2.70  -1.89
iter:   5 19:49:00 -4599.134002  -2.61  -1.97
iter:   6 19:51:02 -4597.223842  -2.25  -2.06
iter:   7 19:52:11 -4599.362343  -2.46  -2.20
iter:   8 19:53:12 -4596.880165  -3.38  -1.79
iter:   9 19:54:09 -4597.066903  -3.76  -2.41
iter:  10 19:55:21 -4596.780042c -3.59  -2.37
iter:  11 19:56:20 -4596.777704c -4.03  -2.44
iter:  12 19:57:19 -4596.768747c -4.11  -2.67
iter:  13 19:58:33 -4596.732056c -5.10  -2.71
iter:  14 19:59:32 -4596.742430c -4.87  -2.79
iter:  15 20:01:00 -4596.739308c -4.24  -2.81
iter:  16 20:02:12 -4596.746024c -5.09  -2.78
iter:  17 20:03:31 -4596.728286c -4.85  -2.85
iter:  18 20:04:57 -4596.731993c -5.04  -2.87
iter:  19 20:06:07 -4596.722652c -5.39  -2.89
iter:  20 20:07:05 -4596.719245c -5.40  -3.02
iter:  21 20:08:07 -4596.730319c -5.19  -3.05
iter:  22 20:09:07 -4596.717005c -5.11  -2.98
iter:  23 20:10:10 -4596.711014c -5.48  -3.30
iter:  24 20:11:17 -4596.714035c -5.76  -3.27
iter:  25 20:12:21 -4596.713087c -5.71  -3.44
iter:  26 20:13:29 -4596.713995c -6.33  -3.73
iter:  27 20:14:30 -4596.712729c -7.02  -3.75
iter:  28 20:15:28 -4596.714033c -6.17  -3.84
iter:  29 20:16:41 -4596.713498c -7.10  -3.78
iter:  30 20:18:08 -4596.713095c -6.70  -3.89
iter:  31 20:19:28 -4596.712921c -7.07  -4.08c
iter:  32 20:20:33 -4596.712990c -7.97c -4.34c

Converged after 32 iterations.

Dipole moment: (-42.755182, -36.435061, 0.006559) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +555.123505
Potential:     -574.867945
External:        +0.000000
XC:            -4575.843367
Entropy (-ST):   -0.897838
Local:           -0.676263
--------------------------
Free energy:   -4597.161909
Extrapolated:  -4596.712990

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -1.00388    1.80528
  0   345     -0.95754    1.70730
  0   346     -0.85137    1.33715
  0   347     -0.83955    1.28377

  1   344     -0.94387    1.67146
  1   345     -0.92910    1.62888
  1   346     -0.71829    0.69546
  1   347     -0.65085    0.42717


Fermi level: -0.78119

No gap

Forces in eV/Ang:
  0 Cu    0.16478    0.05591   -0.17939
  1 Cu    0.01251   -0.14834    0.19569
  2 Cu    0.15706   -0.03452   -0.03838
  3 Cu   -0.09624    0.09397   -0.11495
  4 Cu   -0.02548    0.06863    0.06389
  5 Cu   -0.16215    0.01903    0.06617
  6 Cu   -0.08963   -0.00858    0.19674
  7 Cu    0.05350    0.02999   -0.05907
  8 Cu    0.17713   -0.00572    0.20272
  9 Cu   -0.13566   -0.00592    0.00519
 10 Cu    0.00743    0.00422   -0.05126
 11 Cu    0.09691    0.10686    0.24362
 12 Cu   -0.14395    0.03826    0.15971
 13 Cu   -0.01410   -0.04788   -0.11557
 14 Cu   -0.08624   -0.04026   -0.04085
 15 Cu    0.09010    0.08463    0.00133
 16 Cu    0.13722    0.20117    0.09882
 17 Cu   -0.12202    0.17726   -0.04913
 18 Cu   -0.01859    0.08232   -0.01249
 19 Cu    0.04050    0.06324   -0.17709
 20 Cu   -0.01226    0.01400    0.01831
 21 Cu    0.12648    0.23476    0.01985
 22 Cu   -0.05634    0.08491   -0.02220
 23 Cu    0.13145   -0.02751   -0.09239
 24 Cu   -0.11946    0.01962    0.09669
 25 Cu    0.13980   -0.02705    0.02225
 26 Cu   -0.05706   -0.00517   -0.05339
 27 Cu    0.00306   -0.00731   -0.01879
 28 Cu   -0.06411   -0.09420    0.15482
 29 Cu    0.04521    0.08717   -0.09601
 30 Cu    0.03424   -0.17515   -0.07373
 31 Cu    0.10818   -0.20666    0.04749
 32 Cu   -0.14657   -0.18149   -0.05006
 33 Cu    0.07413    0.02187    0.05778
 34 Cu   -0.13356    0.02538   -0.01996
 35 Cu   -0.09071   -0.07140    0.00247
 36 Cu    0.08963    0.05127    0.04925
 37 Cu    0.05114   -0.07210    0.03347
 38 Cu   -0.12024   -0.22824   -0.01017
 39 Cu    0.02435    0.04800    0.12528
 40 Cu    0.13056   -0.04938   -0.21395
 41 Cu    0.00569   -0.08332    0.00134
 42 Cu   -0.11235   -0.14193   -0.24501
 43 Cu   -0.06862    0.00162    0.03719
 44 Cu    0.08345    0.01444   -0.19970
 45 Cu   -0.00917   -0.01130    0.03850
 46 Cu    0.01666   -0.06570   -0.06373
 47 Cu    0.09427   -0.08877    0.11743
 48 Cu    0.12130   -0.01274   -0.00386
 49 Cu   -0.00515    0.14693   -0.19090
 50 Cu   -0.13770   -0.01410    0.15909
 51 Cu   -0.15729    0.01213   -0.20887
 52 Cu    0.16431   -0.02103   -0.05025
 53 Cu   -0.15421    0.02616    0.03747
 54 Cl    0.10295    0.09324    0.19023
 55 Cl   -0.15849   -0.01974   -0.06107
 56 Cl   -0.20581    0.32872   -0.10141
 57 Cl    0.23006   -0.31567    0.12191
 58 Cl   -0.20670   -0.06014    0.02267
 59 Cl    0.20755    0.02724   -0.03713
 60 Cl   -0.06390    0.31224   -0.04066
 61 Cl    0.01915   -0.26149    0.05277
 62 Cl    0.16933   -0.13273    0.03778
 63 Cl   -0.12060    0.11761   -0.04041
 64 Cl   -0.22222   -0.13860    0.63165
 65 Cl    0.20612    0.10884   -0.60423
 66 Cl    0.04263   -0.07903    0.14917
 67 Cl   -0.04178    0.08108   -0.15083

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                          Cl           
                                       
                             Cl        
                                       
             Cl       Cl               
           Cu  Cl Cu    Cu             
                 Cu      Cl            
          Cl   Cu     CCu   Cu         
         Cu   CCu   CCu    Cu          
                                       
           CuCu   CCu   CCu            
          Cu    CCu   CCu   Cu         
                                       
         Cu   CCu   CCu    Cu          
            CCu   CCu   CCu            
                                       
          Cu    CCu   CCu   Cu         
         Cu   CCu     Cu   Cu          
            Cl      Cu                 
             Cu    Cu Cl  Cu           
                Cl      Cl             
                                       
        Cl                             
                                       
           Cl                          
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.989504    1.904397    9.923561    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.638138    0.552878   11.796422    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.208012    0.542464   11.833971    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.934375    1.842454   13.712598    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.616965    0.498551   15.527107    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.227055    0.502100   15.546863    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.932210    1.811726   17.379342    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.587333    0.490711   19.196856    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.116679    0.599562   19.460493    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.644341    3.160948   11.897941    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.585838    3.146896   15.546696    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.593730    3.092110   19.109395    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.311313    1.877996   10.056290    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.855935    0.576480   11.938863    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.173204    1.841028   13.751832    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.777029    0.483484   15.502716    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.125036    1.769069   17.297670    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.851572    0.449957   19.166480    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.683609    1.888413   10.085096    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.457641    4.521346    9.707288    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.253233    3.207455   11.812741    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.841014    3.158364   11.891614    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.510366    1.841769   13.690773    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.477169    4.451424   13.695726    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.211129    3.145516   15.541216    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.789585    3.120090   15.537002    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.465770    1.762699   17.414234    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.439246    4.388147   17.421377    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.238743    3.088846   19.526994    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.851794    3.061018   19.106781    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.832261    4.544263   10.138499    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.836337    7.156328   10.068242    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.566384    5.832263   11.939874    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.228315    5.838196   11.823196    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.900863    4.479088   13.699543    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.914152    7.112292   13.733188    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.516334    5.755847   15.485001    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.180952    5.756813   15.545589    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.849606    4.438920   17.344976    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.832797    7.024408   17.298327    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.387329    5.719950   19.185926    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.011582    5.712046   19.150603    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.097648    4.513331   10.133820    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.103360    7.106217   10.045664    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.755357    5.787081   11.856866    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.104052    4.449760   13.690183    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.073777    7.097731   13.708624    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.756355    5.755544   15.524500    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.049078    4.439137   17.339807    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.053613    7.046979   17.442797    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.699656    5.693259   19.311599    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.576806    6.989794    9.763712    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.462771    7.094970   13.689259    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.481548    7.055493   17.402334    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.008048    4.074636   20.936314    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.693975    3.523904    8.298000    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.340424   -0.925062   20.874186    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.348420    8.532427    8.360482    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.568080    4.567969   20.801300    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.127870    3.040486    8.440894    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.337915    0.485175    8.431631    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.358003    7.114219   20.805787    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.189803    1.753597   20.756898    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.497777    5.847690    8.480115    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.900565    5.810505    7.837824    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.796765    1.794893   21.388327    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.428520    5.510966   23.155444    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.251153    2.103245    6.087550    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:22:07 -4601.447781  -1.66
iter:   2 20:23:04 -4600.431603  -1.86  -1.79
iter:   3 20:24:09 -4597.256762  -2.60  -2.05
iter:   4 20:25:03 -4597.476982  -3.20  -2.45
iter:   5 20:26:02 -4597.535864c -4.32  -2.23
iter:   6 20:27:01 -4597.110323  -4.13  -2.20
iter:   7 20:28:04 -4597.092042  -4.11  -2.43
iter:   8 20:29:12 -4597.036880c -3.75  -2.57
iter:   9 20:30:16 -4597.060734c -3.96  -2.69
iter:  10 20:31:30 -4596.996683c -4.09  -2.74
iter:  11 20:32:26 -4596.977793c -4.55  -2.94
iter:  12 20:33:35 -4596.984441c -5.47  -3.23
iter:  13 20:35:00 -4596.980030c -4.91  -3.20
iter:  14 20:36:29 -4596.977482c -5.25  -3.38
iter:  15 20:37:42 -4596.977427c -6.23  -3.65
iter:  16 20:38:43 -4596.978418c -5.45  -3.69
iter:  17 20:39:37 -4596.976653c -5.74  -3.53
iter:  18 20:40:36 -4596.978237c -6.65  -3.78
iter:  19 20:41:58 -4596.976497c -6.61  -3.99
iter:  20 20:42:58 -4596.976603c -5.79  -3.98
iter:  21 20:43:59 -4596.976922c -6.52  -4.24c
iter:  22 20:45:00 -4596.976941c -7.55c -4.31c

Converged after 22 iterations.

Dipole moment: (-40.101444, -35.952785, -0.000582) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +567.425999
Potential:     -584.747228
External:        +0.000000
XC:            -4578.611348
Entropy (-ST):   -0.864061
Local:           -0.612334
--------------------------
Free energy:   -4597.408971
Extrapolated:  -4596.976941

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.94183    1.80939
  0   345     -0.90149    1.72759
  0   346     -0.78521    1.32944
  0   347     -0.76566    1.23969

  1   344     -0.87471    1.65823
  1   345     -0.86155    1.61930
  1   346     -0.65942    0.72084
  1   347     -0.57453    0.38857


Fermi level: -0.71677

No gap

Forces in eV/Ang:
  0 Cu    0.17293   -0.05350   -0.02323
  1 Cu    0.16528   -0.02053    0.20065
  2 Cu   -0.04256    0.05471   -0.06863
  3 Cu   -0.02942    0.02200   -0.08455
  4 Cu   -0.03088    0.14404    0.13385
  5 Cu   -0.19704    0.04830    0.00477
  6 Cu    0.01551   -0.01322    0.08568
  7 Cu   -0.05440   -0.00451   -0.17944
  8 Cu    0.21858   -0.32486   -0.31105
  9 Cu   -0.07892   -0.06019    0.10641
 10 Cu    0.03344   -0.02456   -0.06786
 11 Cu    0.04082    0.10162    0.23856
 12 Cu   -0.32416    0.23462    0.19408
 13 Cu   -0.01226   -0.07921   -0.07229
 14 Cu   -0.04323    0.03004   -0.11876
 15 Cu    0.08947    0.18023    0.17064
 16 Cu    0.03131    0.06033    0.11186
 17 Cu   -0.03449    0.22696   -0.02712
 18 Cu   -0.07583   -0.02753   -0.08673
 19 Cu   -0.13098   -0.30601    0.28458
 20 Cu   -0.01362   -0.02324    0.02241
 21 Cu    0.06672    0.09817   -0.01364
 22 Cu   -0.02395    0.10319   -0.00180
 23 Cu    0.11139    0.06125    0.01189
 24 Cu   -0.10156   -0.05953   -0.01209
 25 Cu    0.01328   -0.00500    0.00307
 26 Cu    0.01395    0.13984    0.01552
 27 Cu    0.00583    0.04145   -0.02238
 28 Cu    0.09685    0.23254   -0.29609
 29 Cu    0.02722   -0.02940   -0.02616
 30 Cu    0.05251   -0.02891   -0.08843
 31 Cu    0.04402   -0.25161    0.03786
 32 Cu   -0.03520   -0.05711   -0.09387
 33 Cu   -0.03610   -0.14478   -0.03570
 34 Cu   -0.01201   -0.00132   -0.00273
 35 Cu   -0.09457   -0.16615   -0.16699
 36 Cu    0.04970   -0.02600    0.12236
 37 Cu    0.01591   -0.10823    0.01296
 38 Cu   -0.05873   -0.08509    0.02283
 39 Cu    0.02259    0.06811    0.07556
 40 Cu    0.27752   -0.19913   -0.23135
 41 Cu    0.06630    0.02232    0.06820
 42 Cu   -0.04451   -0.13687   -0.24942
 43 Cu    0.03786    0.04980    0.13229
 44 Cu   -0.00626    0.01298   -0.07233
 45 Cu   -0.03316    0.03014    0.06192
 46 Cu    0.02479   -0.13381   -0.12688
 47 Cu    0.03071   -0.02194    0.08431
 48 Cu    0.06998    0.05188   -0.09281
 49 Cu   -0.16549    0.00603   -0.20422
 50 Cu   -0.13970    0.07307    0.01156
 51 Cu   -0.22444    0.40849    0.35826
 52 Cu    0.20802   -0.04242    0.00593
 53 Cu    0.04417   -0.05144    0.06550
 54 Cl    0.16212    0.05004    0.19197
 55 Cl   -0.21236    0.04492   -0.08153
 56 Cl   -0.14255    0.12148    0.02984
 57 Cl    0.17614   -0.17435    0.01279
 58 Cl   -0.20318   -0.00409    0.06047
 59 Cl    0.21723   -0.02413   -0.04424
 60 Cl    0.09152    0.03378   -0.22702
 61 Cl   -0.11174   -0.02280    0.22441
 62 Cl    0.01438    0.02570    0.11612
 63 Cl    0.01443   -0.03217   -0.11540
 64 Cl   -0.07995    0.04915   -0.34542
 65 Cl    0.07338   -0.08550    0.31813
 66 Cl    0.03558   -0.07392    0.18401
 67 Cl   -0.03491    0.07811   -0.18448

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                          Cl           
                                       
                             Cl        
                                       
             Cl       Cl               
           Cu  Cl Cu    Cu             
                 Cu       Cl           
         Clu    Cu    CCu   Cu         
         Cu   CCu   CCu    Cu          
                                       
            CCu   CCu   CCu            
          Cu    CCu   CCu   Cu         
                                       
         Cu   CCu   CCu    Cu          
            CCu   CCu   CCu            
                                       
          Cu    CCu   CCu   Cu         
         Cu   CCu    Cu    Cul         
           Cl       Cu                 
             Cu    Cu Cl  Cu           
                Cl      Cl             
                                       
        Cl                             
                                       
           Cl                          
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.997551    1.896515    9.896777    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.643194    0.535589   11.816199    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.221774    0.539515   11.818199    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.917771    1.855066   13.693128    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.610774    0.510697   15.536389    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.200532    0.506792   15.555217    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.914082    1.810514   17.416713    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.589422    0.496964   19.208425    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.151195    0.575423   19.468122    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.620444    3.156091   11.886163    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.584737    3.146927   15.536159    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.603737    3.118096   19.183602    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.263793    1.884063   10.070360    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.850244    0.565625   11.913231    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.154945    1.835676   13.740449    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.789873    0.501094   15.512132    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.139145    1.794703   17.324219    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.831421    0.485570   19.182175    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.665817    1.903326   10.055887    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.455982    4.500652    9.711437    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.244485    3.207478   11.807835    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.852083    3.185453   11.882584    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.498105    1.853198   13.687850    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.493290    4.449605   13.687140    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.196709    3.147052   15.551168    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.803359    3.116091   15.543227    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.461753    1.771195   17.412808    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.446644    4.390425   17.426231    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.237843    3.102166   19.522235    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.850732    3.079837   19.123440    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.842052    4.516991   10.105213    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.855368    7.116475   10.053860    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.552054    5.808488   11.918265    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.232702    5.831390   11.823132    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.888135    4.483268   13.694088    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.900901    7.097187   13.725015    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.534888    5.762913   15.497649    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.192339    5.746943   15.550720    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.839541    4.412971   17.355129    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.839909    7.035603   17.325555    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.430593    5.714317   19.165958    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.027898    5.698190   19.178378    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.086208    4.482489   10.059853    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.099756    7.104868   10.029772    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.773303    5.789323   11.819542    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.105379    4.449826   13.699654    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.078397    7.086890   13.700357    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.772930    5.743788   15.544902    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.071355    4.442647   17.351713    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.049459    7.064073   17.423251    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.695139    5.706562   19.336689    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.543428    7.021403    9.760613    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.489918    7.090584   13.683830    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.467708    7.058055   17.418154    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.006850    4.070075   20.995033    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.689735    3.535914    8.251259    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.313265   -0.885903   20.892859    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.378638    8.490799    8.344262    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.519805    4.580249   20.841459    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.176485    3.021229    8.398448    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.338114    0.486327    8.387976    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.352226    7.116711   20.848898    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.216924    1.750254   20.804885    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.476329    5.848541    8.431127    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.877576    5.792341    7.777431    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.819151    1.806412   21.448539    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.427835    5.498050   23.220521    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.251912    2.115682    6.022980    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:46:37 -4597.793755  -1.72
iter:   2 20:47:45 -4597.671152  -2.90  -2.28
iter:   3 20:48:44 -4597.395033  -3.71  -2.35
iter:   4 20:49:39 -4597.502241c -3.42  -2.46
iter:   5 20:50:38 -4597.475730c -3.70  -2.28
iter:   6 20:51:39 -4597.305522c -3.40  -2.34
iter:   7 20:52:38 -4597.486067c -3.98  -2.47
iter:   8 20:53:33 -4597.206279c -4.20  -2.31
iter:   9 20:54:32 -4597.203349c -4.33  -2.64
iter:  10 20:55:32 -4597.184002c -4.76  -2.86
iter:  11 20:56:32 -4597.198132c -4.77  -2.96
iter:  12 20:57:36 -4597.203294c -5.17  -3.05
iter:  13 20:58:30 -4597.211521c -5.19  -3.10
iter:  14 20:59:30 -4597.197877c -5.33  -2.89
iter:  15 21:00:31 -4597.190356c -5.99  -3.04
iter:  16 21:01:32 -4597.187660c -5.19  -3.15
iter:  17 21:02:32 -4597.186064c -5.98  -3.67
iter:  18 21:03:29 -4597.186363c -6.73  -3.76
iter:  19 21:04:29 -4597.185277c -6.72  -3.78
iter:  20 21:05:29 -4597.186013c -6.15  -3.80
iter:  21 21:06:31 -4597.186208c -6.73  -4.14c
iter:  22 21:07:27 -4597.186704c -6.93  -4.06c
iter:  23 21:08:26 -4597.186451c -7.36  -4.29c
iter:  24 21:09:27 -4597.186506c -7.69c -4.29c

Converged after 24 iterations.

Dipole moment: (-35.848478, -36.468969, 0.001431) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +552.021559
Potential:     -572.570460
External:        +0.000000
XC:            -4575.490411
Entropy (-ST):   -0.879285
Local:           -0.707552
--------------------------
Free energy:   -4597.626149
Extrapolated:  -4597.186506

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.97131    1.81208
  0   345     -0.92505    1.71718
  0   346     -0.81675    1.34550
  0   347     -0.79808    1.26082

  1   344     -0.90509    1.66516
  1   345     -0.88543    1.60672
  1   346     -0.69112    0.73838
  1   347     -0.60910    0.40982


Fermi level: -0.74469

No gap

Forces in eV/Ang:
  0 Cu    0.02958   -0.04423   -0.03021
  1 Cu    0.07983    0.07288    0.00590
  2 Cu   -0.10169    0.09640   -0.02417
  3 Cu    0.03422   -0.04650   -0.02390
  4 Cu   -0.04491    0.05497    0.03946
  5 Cu   -0.07348    0.04917   -0.06971
  6 Cu    0.09209    0.01130    0.02837
  7 Cu   -0.10063    0.06376   -0.15801
  8 Cu    0.08839   -0.08070   -0.06460
  9 Cu    0.02732   -0.02429    0.06541
 10 Cu    0.03071   -0.04228   -0.04666
 11 Cu   -0.03682   -0.06181    0.14165
 12 Cu   -0.00512   -0.12668    0.12240
 13 Cu   -0.00986   -0.03167   -0.02624
 14 Cu   -0.01532    0.01674   -0.12054
 15 Cu   -0.01099    0.10419    0.12275
 16 Cu   -0.00405    0.01867    0.12551
 17 Cu   -0.00845    0.07729    0.07121
 18 Cu   -0.04471   -0.02876   -0.03038
 19 Cu   -0.08166   -0.01427    0.03691
 20 Cu   -0.00084   -0.04620    0.01145
 21 Cu   -0.07834   -0.04249   -0.06711
 22 Cu    0.00999    0.01892   -0.00122
 23 Cu    0.03198    0.09208    0.06799
 24 Cu   -0.03324   -0.08194   -0.07406
 25 Cu   -0.07620    0.02563    0.00370
 26 Cu    0.01636    0.16619    0.04656
 27 Cu    0.00180    0.05833    0.00087
 28 Cu    0.09588    0.01434   -0.02830
 29 Cu    0.00860    0.00834    0.11339
 30 Cu   -0.05538    0.05717    0.00103
 31 Cu    0.02473   -0.08973   -0.05955
 32 Cu    0.01513   -0.04668   -0.16851
 33 Cu   -0.04794   -0.18731   -0.06193
 34 Cu    0.07788   -0.02801   -0.00589
 35 Cu    0.01146   -0.09939   -0.11963
 36 Cu    0.01912   -0.01882    0.11605
 37 Cu   -0.01493   -0.03062   -0.00484
 38 Cu    0.07096    0.04046    0.06731
 39 Cu    0.01073    0.03016    0.01924
 40 Cu    0.00145    0.13389   -0.09902
 41 Cu    0.05159    0.02735    0.05324
 42 Cu    0.05339    0.07014   -0.14846
 43 Cu    0.11462   -0.07907    0.14520
 44 Cu   -0.07562   -0.01464   -0.02252
 45 Cu   -0.02734    0.05590    0.05286
 46 Cu    0.04488   -0.04446   -0.03119
 47 Cu   -0.03005    0.04318    0.01983
 48 Cu   -0.01953    0.03526   -0.07344
 49 Cu   -0.09041   -0.07328   -0.02376
 50 Cu   -0.03642    0.00997    0.05391
 51 Cu   -0.10592    0.09577    0.06343
 52 Cu    0.07544   -0.04388    0.06876
 53 Cu    0.10582   -0.08176    0.02766
 54 Cl    0.17921    0.13208   -0.08641
 55 Cl   -0.14816   -0.16401   -0.01769
 56 Cl   -0.02982   -0.10232    0.05833
 57 Cl    0.02623    0.07603   -0.07055
 58 Cl    0.00440   -0.02529    0.11538
 59 Cl   -0.01393    0.03587   -0.12764
 60 Cl    0.05008    0.04412    0.08781
 61 Cl   -0.03270   -0.06927   -0.09617
 62 Cl   -0.13078    0.07638   -0.02870
 63 Cl    0.11159   -0.05809    0.04499
 64 Cl   -0.10361    0.08244    0.14239
 65 Cl    0.09765   -0.06633   -0.12597
 66 Cl    0.02712   -0.06803    0.15431
 67 Cl   -0.02935    0.06748   -0.15457

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                          Cl           
                                       
                             Cl        
                                       
             Cl       Cl               
           Cu  Cl Cu    Cu             
                 Cu       Cl           
         Clu    Cu    CCu   Cu         
         Cu   CCu   CCu    Cu          
                                       
            CCu   CCu   CCu            
          Cu    Cu    CCu   Cu         
                                       
         Cu   CCu    Cu    Cu          
            CCu   CCu   CCu            
                                       
          Cu    CCu   CCu   Cu         
         Cu   CCu    Cu    Cul         
           Cl       Cu                 
             Cu    Cu Cl  Cu           
               Cl       Cl             
                                       
        Cl                             
                                       
           Cl                          
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.998766    1.888349    9.885194    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.654094    0.536522   11.822231    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.216721    0.548532   11.808046    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.914514    1.856140   13.680946    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.604085    0.519958   15.543255    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.182463    0.513002   15.552915    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.914428    1.810489   17.434664    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.578122    0.505182   19.197352    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.171463    0.557970   19.462782    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.614168    3.154138   11.887158    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.587194    3.141948   15.528758    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.601364    3.119707   19.227093    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.245087    1.869741   10.093669    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.845786    0.560100   11.900953    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.145582    1.835652   13.722651    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.792206    0.516899   15.528152    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.145013    1.804802   17.347758    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.821382    0.505006   19.196456    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.652546    1.912475   10.045805    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.445155    4.493044    9.713230    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.241006    3.205421   11.804482    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.847330    3.192963   11.872669    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.492971    1.859364   13.684690    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.503208    4.458799   13.689304    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.187253    3.138636   15.548980    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.800415    3.115633   15.547484    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.459133    1.788603   17.417958    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.449842    4.394474   17.430780    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.249940    3.107961   19.520671    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.849387    3.086832   19.142062    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.840405    4.515076   10.094380    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.866575    7.094195   10.041146    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.547600    5.795859   11.891784    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.232327    5.812400   11.815663    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.891885    4.483523   13.689940    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.898509    7.082699   13.709875    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.544686    5.763221   15.515494    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.196544    5.740062   15.554089    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.843674    4.405325   17.365602    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.844721    7.041316   17.337803    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.447585    5.729053   19.143392    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.041626    5.689605   19.190898    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.090023    4.480115   10.015923    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.112182    7.096376   10.037933    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.774531    5.789286   11.801947    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.103416    4.456106   13.707331    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.084313    7.079112   13.694824    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.776648    5.742535   15.557086    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.078150    4.445394   17.349623    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.037957    7.062995   17.415418    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.693985    5.712812   19.350236    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.522051    7.042170    9.765841    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.508251    7.084805   13.687300    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.473056    7.050294   17.428633    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.034450    4.090950   21.004985    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.664523    3.512997    8.232633    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.295543   -0.887322   20.905103    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.396985    8.489446    8.331166    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.502394    4.586903   20.866975    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.193085    3.013667    8.370413    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.342284    0.501477    8.385569    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.347710    7.100472   20.850280    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.207755    1.753496   20.817018    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.485235    5.846433    8.420196    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.848741    5.790301    7.805440    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.846487    1.808416   21.423792    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.434491    5.483089   23.257778    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.244978    2.130547    5.985993    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:10:59 -4598.512478  -2.09
iter:   2 21:12:12 -4599.435269  -2.32  -2.05
iter:   3 21:13:15 -4597.928096  -3.29  -2.18
iter:   4 21:14:16 -4597.718905  -3.81  -2.37
iter:   5 21:15:18 -4597.600085c -4.41  -2.49
iter:   6 21:16:28 -4597.655965c -3.31  -2.49
iter:   7 21:17:23 -4597.427843c -4.40  -2.26
iter:   8 21:18:27 -4597.298473  -4.87  -2.45
iter:   9 21:19:28 -4597.296103c -4.59  -2.82
iter:  10 21:20:28 -4597.341536c -4.56  -2.92
iter:  11 21:21:27 -4597.316919c -5.87  -2.71
iter:  12 21:22:23 -4597.288870c -4.46  -2.80
iter:  13 21:23:23 -4597.295977c -5.38  -3.19
iter:  14 21:24:22 -4597.290444c -6.34  -3.34
iter:  15 21:25:26 -4597.291050c -5.61  -3.34
iter:  16 21:26:21 -4597.290667c -6.18  -3.38
iter:  17 21:27:19 -4597.290221c -6.66  -3.53
iter:  18 21:28:26 -4597.290918c -5.76  -3.61
iter:  19 21:29:26 -4597.292130c -6.02  -3.57
iter:  20 21:30:27 -4597.289502c -6.41  -3.83
iter:  21 21:31:22 -4597.289839c -7.30  -4.04c
iter:  22 21:32:21 -4597.290092c -6.82  -4.16c
iter:  23 21:33:28 -4597.290194c -7.55c -4.25c

Converged after 23 iterations.

Dipole moment: (-34.195972, -36.352592, -0.000428) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +549.307356
Potential:     -570.498788
External:        +0.000000
XC:            -4574.952670
Entropy (-ST):   -0.881092
Local:           -0.705545
--------------------------
Free energy:   -4597.730740
Extrapolated:  -4597.290194

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.97256    1.81400
  0   345     -0.92401    1.71436
  0   346     -0.82244    1.36978
  0   347     -0.79698    1.25509

  1   344     -0.90673    1.66938
  1   345     -0.88528    1.60587
  1   346     -0.69378    0.75027
  1   347     -0.62016    0.44663


Fermi level: -0.74481

No gap

Forces in eV/Ang:
  0 Cu   -0.02134   -0.00922   -0.01985
  1 Cu    0.00953   -0.01257   -0.02258
  2 Cu   -0.05028    0.03966    0.00749
  3 Cu    0.02992   -0.06132    0.02173
  4 Cu   -0.05641   -0.01163   -0.01373
  5 Cu    0.02693    0.02970   -0.05379
  6 Cu    0.07986    0.02637   -0.00033
  7 Cu   -0.01074   -0.03781   -0.00513
  8 Cu   -0.02131   -0.02591   -0.08242
  9 Cu    0.03182    0.02441    0.01538
 10 Cu    0.00273   -0.03024   -0.00950
 11 Cu    0.01072   -0.00428    0.05218
 12 Cu   -0.00490   -0.07412   -0.01221
 13 Cu   -0.00920   -0.03613    0.01103
 14 Cu   -0.00928   -0.00637   -0.05130
 15 Cu   -0.03427    0.02008    0.03292
 16 Cu   -0.02964    0.04843    0.04660
 17 Cu   -0.00776    0.00246    0.02934
 18 Cu   -0.00245   -0.04968   -0.05458
 19 Cu   -0.06267    0.00175    0.03952
 20 Cu   -0.00613   -0.03727    0.01214
 21 Cu   -0.06502   -0.02310   -0.07150
 22 Cu    0.03429   -0.02448    0.00162
 23 Cu   -0.00774    0.04289    0.05435
 24 Cu    0.00623   -0.03324   -0.06062
 25 Cu   -0.05295    0.03042   -0.00487
 26 Cu    0.02869    0.09307    0.03140
 27 Cu    0.00934    0.03858   -0.00573
 28 Cu    0.05471    0.00200   -0.03817
 29 Cu    0.03854    0.01936    0.01044
 30 Cu   -0.02791   -0.03282   -0.01802
 31 Cu    0.02628    0.01455   -0.03401
 32 Cu    0.01669   -0.04524   -0.05042
 33 Cu   -0.02289   -0.09579   -0.01723
 34 Cu    0.04972   -0.02930    0.00385
 35 Cu    0.03366   -0.02304   -0.03732
 36 Cu    0.01373    0.00811    0.04389
 37 Cu   -0.03254    0.02072   -0.00689
 38 Cu    0.06469    0.02757    0.07392
 39 Cu    0.00732    0.02547   -0.01478
 40 Cu    0.00597    0.07598    0.01846
 41 Cu   -0.00518    0.04146    0.05411
 42 Cu   -0.00904    0.00636   -0.06765
 43 Cu    0.01331    0.02659    0.01895
 44 Cu   -0.07234   -0.02302    0.00076
 45 Cu    0.00169    0.03883    0.01137
 46 Cu    0.06752    0.01209    0.00974
 47 Cu   -0.03215    0.05982   -0.02453
 48 Cu   -0.03205   -0.02834   -0.00800
 49 Cu   -0.01414    0.00903    0.01872
 50 Cu    0.02085    0.00991    0.02268
 51 Cu    0.00947    0.02610    0.08990
 52 Cu   -0.03409   -0.02687    0.04198
 53 Cu    0.05595   -0.03652   -0.00781
 54 Cl    0.11026    0.13158    0.01012
 55 Cl   -0.12712   -0.12805    0.01616
 56 Cl   -0.03599    0.03958   -0.00546
 57 Cl    0.03381   -0.04187    0.00235
 58 Cl    0.03827    0.00484    0.00627
 59 Cl   -0.04012    0.00416   -0.00039
 60 Cl    0.01551    0.04581    0.10004
 61 Cl   -0.00842   -0.06617   -0.09203
 62 Cl   -0.10632    0.00384    0.03040
 63 Cl    0.10018   -0.00631   -0.02803
 64 Cl   -0.05557    0.09097    0.08621
 65 Cl    0.05742   -0.07424   -0.07932
 66 Cl    0.01862   -0.06006    0.11611
 67 Cl   -0.01815    0.05939   -0.12648

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                          Cl           
                                       
                             Cl        
                                       
             Cl       Cl               
           Cu  Cl Cu    Cu             
                 Cu      Cl            
         Clu    Cu    CCu   Cu         
        Cu    CCu   CCu    Cu          
                                       
            CCu   CCu   CCu            
          Cu    Cu    CCu   Cu         
                                       
         Cu   CCu    Cu    Cu          
            CCu   CCu   CCu            
                                       
          Cu    CCu   CCu    Cu        
         Cu   CCu    Cu    Cul         
            Cl      Cu                 
             Cu    Cu Cl  Cu           
               Cl       Cl             
                                       
        Cl                             
                                       
           Cl                          
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.998127    1.882538    9.874909    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.662626    0.530626   11.826169    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.209422    0.558971   11.803794    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.914923    1.849888   13.675492    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.591892    0.523353   15.544433    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.174433    0.520723   15.544952    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.923523    1.813842   17.445469    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.571551    0.502804   19.189786    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.182625    0.540183   19.443210    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.612462    3.156587   11.889789    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.588599    3.134957   15.521752    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.602691    3.123486   19.262847    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.229498    1.854368   10.110493    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.842100    0.550697   11.896066    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.136873    1.833476   13.705902    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.789443    0.529005   15.540498    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.146001    1.820333   17.366613    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.812818    0.519956   19.204980    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.645900    1.915356   10.033171    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.426420    4.485557    9.722272    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.237639    3.200595   11.804348    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.837878    3.198345   11.859109    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.493308    1.860177   13.683000    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.508884    4.468867   13.697212    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.181844    3.130220   15.540374    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.793158    3.118469   15.549475    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.461640    1.810046   17.422706    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.453361    4.400605   17.432326    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.267381    3.113935   19.511276    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.854185    3.095693   19.150025    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.837849    4.504461   10.085000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.878455    7.080043   10.032336    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.545048    5.780133   11.872329    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.229840    5.790253   11.812038    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.899229    4.480768   13.688012    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.901083    7.071007   13.697407    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.554310    5.766010   15.531356    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.195921    5.738564   15.555499    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.853033    4.400681   17.380009    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.848435    7.049110   17.342525    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.461585    5.744999   19.125978    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.047134    5.685948   19.204062    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.089156    4.475105    9.977269    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.119278    7.097811   10.045486    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.767197    5.786492   11.791334    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.102988    4.464861   13.714484    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.097639    7.076499   13.693705    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.776044    5.748494   15.562319    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.079713    4.442281   17.347783    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.028880    7.067975   17.410373    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.695312    5.719017   19.361003    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.508762    7.062559    9.786606    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.515263    7.077609   13.694427    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.481321    7.040584   17.432964    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.070344    4.125911   21.018636    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.625846    3.479183    8.222417    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.273964   -0.875971   20.908369    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.419175    8.476710    8.327862    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.493979    4.593530   20.881022    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.201338    3.007063    8.356585    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.346140    0.526853    8.395706    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.343642    7.072499   20.841653    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.187962    1.750365   20.829603    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.505051    5.849330    8.408159    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.817901    5.800204    7.847182    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.876517    1.800386   21.384717    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.443431    5.463403   23.296150    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.236022    2.150260    5.946030    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:35:08 -4598.071218  -2.19
iter:   2 21:36:08 -4598.602492  -2.55  -2.16
iter:   3 21:37:15 -4597.712103  -3.72  -2.27
iter:   4 21:38:17 -4597.626622  -4.57  -2.46
iter:   5 21:40:04 -4597.478727c -3.73  -2.50
iter:   6 21:41:27 -4597.395704c -4.06  -2.55
iter:   7 21:42:32 -4597.373904c -4.65  -2.59
iter:   8 21:43:37 -4597.383471c -4.60  -2.91
iter:   9 21:44:36 -4597.397294c -4.32  -2.84
iter:  10 21:45:35 -4597.349705c -4.95  -2.74
iter:  11 21:46:44 -4597.354791c -5.36  -3.23
iter:  12 21:47:40 -4597.352819c -6.23  -3.38
iter:  13 21:48:37 -4597.355254c -5.32  -3.42
iter:  14 21:49:35 -4597.353998c -5.47  -3.35
iter:  15 21:50:37 -4597.353289c -6.16  -3.43
iter:  16 21:51:40 -4597.352235c -6.23  -3.91
iter:  17 21:52:43 -4597.352358c -7.10  -3.92
iter:  18 21:53:48 -4597.351647c -6.27  -4.03c
iter:  19 21:54:50 -4597.351956c -7.55c -4.11c

Converged after 19 iterations.

Dipole moment: (-33.307629, -36.258021, 0.002403) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +549.238884
Potential:     -570.513696
External:        +0.000000
XC:            -4574.946118
Entropy (-ST):   -0.881562
Local:           -0.690245
--------------------------
Free energy:   -4597.792737
Extrapolated:  -4597.351956

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.96956    1.81250
  0   345     -0.92403    1.71954
  0   346     -0.82601    1.39407
  0   347     -0.79081    1.23607

  1   344     -0.90819    1.67914
  1   345     -0.88128    1.59986
  1   346     -0.69653    0.77322
  1   347     -0.63067    0.49194


Fermi level: -0.74269

No gap

Forces in eV/Ang:
  0 Cu   -0.05897   -0.00912    0.03489
  1 Cu   -0.05034   -0.03394   -0.02562
  2 Cu    0.01348   -0.02485    0.03129
  3 Cu   -0.00652   -0.04676    0.03578
  4 Cu   -0.02597   -0.02216   -0.01045
  5 Cu    0.06055    0.00322   -0.00473
  6 Cu    0.00476    0.00849   -0.02904
  7 Cu    0.00219   -0.00558    0.03416
  8 Cu   -0.07506    0.02599   -0.09623
  9 Cu   -0.00223    0.00642   -0.01898
 10 Cu   -0.01289   -0.00033    0.02501
 11 Cu    0.03285   -0.01254   -0.01483
 12 Cu    0.00740    0.00360   -0.03319
 13 Cu   -0.00944   -0.02230    0.01387
 14 Cu    0.00571    0.00469    0.00338
 15 Cu   -0.01405   -0.02424   -0.02636
 16 Cu    0.00507    0.00826   -0.03188
 17 Cu    0.01044   -0.03534    0.00944
 18 Cu    0.00943   -0.04054   -0.02033
 19 Cu   -0.02489    0.01560    0.04725
 20 Cu    0.00032   -0.04239    0.00618
 21 Cu   -0.02295   -0.01235   -0.03183
 22 Cu    0.04496   -0.02536   -0.01318
 23 Cu   -0.01847   -0.02525    0.00735
 24 Cu    0.02096    0.02782   -0.01256
 25 Cu    0.00229    0.02851   -0.03227
 26 Cu    0.02459    0.00922   -0.00616
 27 Cu    0.00306    0.03551   -0.00526
 28 Cu    0.02866    0.00064   -0.04185
 29 Cu    0.02595    0.04355    0.04193
 30 Cu   -0.04256   -0.02742   -0.00534
 31 Cu   -0.01691    0.03299   -0.00260
 32 Cu   -0.00137   -0.01173    0.01677
 33 Cu   -0.02154   -0.01016    0.00948
 34 Cu   -0.00653   -0.02572    0.02347
 35 Cu    0.01576    0.02120    0.01962
 36 Cu   -0.00715   -0.00458   -0.00799
 37 Cu   -0.03881    0.02828    0.00688
 38 Cu    0.02394    0.01385    0.02417
 39 Cu    0.00994    0.02189   -0.02301
 40 Cu    0.00032   -0.00479    0.04984
 41 Cu   -0.01362    0.03380    0.02318
 42 Cu   -0.02997    0.02142    0.01961
 43 Cu   -0.00051   -0.00313   -0.02063
 44 Cu   -0.00706   -0.00720    0.02207
 45 Cu    0.01114    0.00014   -0.02490
 46 Cu    0.02705    0.02133    0.00569
 47 Cu    0.00571    0.04726   -0.04121
 48 Cu    0.00242   -0.00418    0.01296
 49 Cu    0.05052    0.03812    0.02468
 50 Cu    0.05236    0.00149   -0.02373
 51 Cu    0.08012   -0.04001    0.11239
 52 Cu   -0.05896   -0.00124   -0.00788
 53 Cu   -0.01436    0.02578   -0.03487
 54 Cl    0.05153    0.07247    0.00788
 55 Cl   -0.04897   -0.10545   -0.05108
 56 Cl   -0.02479    0.03528    0.06111
 57 Cl    0.01899   -0.02392   -0.06134
 58 Cl    0.07572   -0.03740   -0.00810
 59 Cl   -0.08538    0.04372    0.00337
 60 Cl    0.04798    0.01197    0.03741
 61 Cl   -0.03672   -0.00545   -0.05531
 62 Cl   -0.05920   -0.01024   -0.00014
 63 Cl    0.05282    0.01181    0.00614
 64 Cl   -0.03799    0.01128    0.02855
 65 Cl    0.03832   -0.01197   -0.01936
 66 Cl    0.01778   -0.05163    0.10664
 67 Cl   -0.01443    0.05295   -0.09050

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                          Cl           
                                       
                                       
                             Cl        
             Cl       Cl               
           Cu  Cl Cu    Cu             
                 Cu      Cl            
         Clu    Cu    CCu   Cu         
        Cu    CCu   CCu    Cu          
                                       
            CCu   CCu   CCu            
          Cu    Cu    CCu   Cu         
                                       
         Cu   CCu    Cu    Cu          
            CCu   CCu   CCu            
                                       
          Cu    CCu   CCu    Cu        
         Cu   CCu    Cu    Cul         
            Cl      Cu                 
             Cu    Cu Cl  Cu           
               Cl       Cl             
                                       
        Cl                             
                                       
           Cl                          
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.989755    1.878275    9.878921    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.661124    0.526348   11.825513    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.206494    0.560679   11.806486    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.914981    1.840745   13.678079    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.583681    0.523225   15.545283    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.177705    0.524380   15.540433    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.928621    1.815336   17.445320    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.565614    0.501486   19.188994    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.177508    0.533459   19.420791    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.612097    3.158232   11.891524    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.588163    3.131356   15.521902    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.605529    3.120292   19.274535    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.220079    1.853572   10.114790    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.839933    0.544191   11.896546    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.135150    1.834214   13.698510    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.786656    0.532243   15.543697    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.145647    1.825574   17.370494    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.810582    0.520461   19.209341    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.641171    1.908776   10.026241    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.413582    4.481079    9.731785    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.237517    3.192882   11.806563    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.831079    3.199051   11.849908    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.500120    1.858113   13.680876    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.509781    4.471149   13.702179    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.181409    3.128919   15.534254    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.789719    3.123565   15.544891    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.465044    1.821198   17.423865    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.453998    4.408040   17.430856    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.280067    3.119494   19.502008    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.857911    3.101915   19.160189    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.833101    4.500208   10.079578    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.881353    7.079259   10.028806    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.545464    5.773985   11.865818    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.226218    5.778298   11.811373    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.902121    4.475899   13.691325    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.904008    7.067537   13.693224    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.556282    5.765389   15.537733    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.189722    5.740467   15.556555    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.859953    4.400504   17.388608    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.850739    7.054831   17.340680    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.470935    5.746497   19.123758    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.050947    5.691302   19.211647    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.087159    4.478917    9.964992    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.125503    7.097924   10.047418    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.762653    5.785289   11.790933    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.103553    4.469194   13.714357    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.106366    7.076917   13.692319    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.775846    5.757475   15.558745    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.080116    4.440663   17.345636    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.030019    7.072267   17.410258    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.703232    5.722017   19.358730    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.513402    7.069004    9.811632    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.511973    7.074463   13.696919    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.484458    7.039459   17.429881    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.097930    4.151826   21.022213    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.597640    3.449747    8.214243    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.257032   -0.869905   20.921323    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.435778    8.470816    8.315333    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.499481    4.589128   20.886574    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.194545    3.012452    8.351019    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.355309    0.537884    8.403071    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.336198    7.061136   20.832509    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.173489    1.750313   20.834440    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.518656    5.849846    8.404830    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.797936    5.806726    7.880043    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.896008    1.794785   21.354171    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.450990    5.447725   23.323642    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.228862    2.166240    5.920310    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:56:35 -4597.547846  -2.74
iter:   2 21:57:33 -4598.396699  -3.22  -2.50
iter:   3 21:58:33 -4597.660378  -3.56  -2.18
iter:   4 21:59:30 -4597.488555  -4.57  -2.54
iter:   5 22:00:28 -4597.414994c -4.72  -2.74
iter:   6 22:01:25 -4597.376220c -4.47  -2.98
iter:   7 22:02:29 -4597.407269c -5.27  -3.06
iter:   8 22:03:33 -4597.381487c -4.69  -3.09
iter:   9 22:04:41 -4597.386955c -5.67  -3.47
iter:  10 22:05:41 -4597.382086c -5.18  -3.52
iter:  11 22:06:39 -4597.384472c -6.02  -3.68
iter:  12 22:07:43 -4597.384221c -6.95  -3.61
iter:  13 22:08:42 -4597.383744c -5.81  -3.78
iter:  14 22:09:45 -4597.383524c -6.40  -3.99
iter:  15 22:10:49 -4597.383170c -6.86  -4.23c
iter:  16 22:11:56 -4597.383369c -7.40c -4.39c

Converged after 16 iterations.

Dipole moment: (-34.473128, -36.239259, -0.001269) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +549.194249
Potential:     -570.467073
External:        +0.000000
XC:            -4574.964244
Entropy (-ST):   -0.882030
Local:           -0.705286
--------------------------
Free energy:   -4597.824385
Extrapolated:  -4597.383369

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.96874    1.80876
  0   345     -0.92771    1.72507
  0   346     -0.82948    1.40291
  0   347     -0.79044    1.22783

  1   344     -0.91335    1.68922
  1   345     -0.88076    1.59381
  1   346     -0.70158    0.79077
  1   347     -0.63990    0.52169


Fermi level: -0.74406

No gap

Forces in eV/Ang:
  0 Cu   -0.04182   -0.01201    0.03968
  1 Cu   -0.05766   -0.03041   -0.00746
  2 Cu    0.03231   -0.04529    0.02660
  3 Cu   -0.01441   -0.01683    0.02023
  4 Cu    0.01353   -0.01652   -0.01550
  5 Cu    0.03987   -0.00426    0.01677
  6 Cu   -0.03035    0.00335   -0.03476
  7 Cu    0.02700   -0.00762    0.05163
  8 Cu   -0.06586    0.02823   -0.09096
  9 Cu   -0.01064   -0.01044   -0.02440
 10 Cu   -0.00759    0.01294    0.02967
 11 Cu    0.04261   -0.00752   -0.03224
 12 Cu    0.00467    0.02056   -0.04998
 13 Cu    0.00065   -0.00305   -0.00180
 14 Cu    0.00924    0.00276    0.02168
 15 Cu    0.00470   -0.02182   -0.03665
 16 Cu    0.00044    0.00735   -0.02657
 17 Cu    0.00421   -0.01416   -0.00927
 18 Cu   -0.00860   -0.02580   -0.01844
 19 Cu   -0.01942   -0.01586    0.06349
 20 Cu   -0.01917   -0.02645   -0.00369
 21 Cu   -0.00046   -0.00232   -0.00313
 22 Cu    0.01247   -0.01121   -0.01127
 23 Cu   -0.02387   -0.03904   -0.02168
 24 Cu    0.02463    0.03800    0.02019
 25 Cu    0.02508    0.01932   -0.01198
 26 Cu    0.03558   -0.00989   -0.01470
 27 Cu    0.02199    0.02112    0.00147
 28 Cu    0.01182    0.01580   -0.06082
 29 Cu    0.02944    0.01804   -0.00854
 30 Cu   -0.01411   -0.04291   -0.02286
 31 Cu   -0.00556    0.02349    0.00126
 32 Cu   -0.00384   -0.00122    0.03856
 33 Cu   -0.02653    0.01500    0.02260
 34 Cu   -0.02733   -0.01740    0.00993
 35 Cu   -0.00407    0.01969    0.03199
 36 Cu   -0.01084   -0.00316   -0.02247
 37 Cu   -0.00775    0.01614    0.00827
 38 Cu    0.00097    0.00430   -0.00077
 39 Cu   -0.00064    0.00404    0.00392
 40 Cu    0.00036   -0.02643    0.03860
 41 Cu    0.00758    0.02788    0.01575
 42 Cu   -0.04634    0.00679    0.03331
 43 Cu   -0.03062    0.01107   -0.04941
 44 Cu    0.02629   -0.00340    0.03410
 45 Cu    0.00697   -0.01553   -0.03284
 46 Cu   -0.01215    0.01290    0.00839
 47 Cu    0.01408    0.02076   -0.02086
 48 Cu    0.00906    0.01134    0.02867
 49 Cu    0.05996    0.03152    0.01332
 50 Cu    0.03666    0.02240   -0.04636
 51 Cu    0.06990   -0.03609    0.10120
 52 Cu   -0.03728    0.00540   -0.02131
 53 Cu   -0.03280    0.04110   -0.02450
 54 Cl   -0.00624    0.04581    0.06884
 55 Cl   -0.01222   -0.03537   -0.03173
 56 Cl   -0.01565    0.05955    0.03995
 57 Cl    0.01711   -0.06529   -0.03837
 58 Cl    0.06976   -0.04286   -0.01587
 59 Cl   -0.07053    0.04097    0.02110
 60 Cl    0.03347   -0.00103    0.03520
 61 Cl   -0.03974    0.00839   -0.02245
 62 Cl   -0.03003   -0.02410    0.00417
 63 Cl    0.03360    0.02082   -0.01063
 64 Cl   -0.03495   -0.01643   -0.04289
 65 Cl    0.03879    0.01559    0.03893
 66 Cl    0.01674   -0.04725    0.07612
 67 Cl   -0.01511    0.04819   -0.07970

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                          Cl           
                                       
                                       
                             Cl        
             Cl       Cl               
           Cu  Cl Cu    Cu             
                         Cl            
         Clu    CCu   CCu   Cu         
        Cu    CCu   CCu    Cu          
                                       
            CCu   CCu   CCu            
          Cu    Cu    CCu    Cu        
                                       
        Cu    CCu    Cu    Cu          
            CCu   CCu   CCu            
                                       
          Cu    CCu   CCu    Cu        
         Cu   CCu    Cu    Cul         
            Cl      Cu                 
             Cu    Cu Cl  Cu           
               Cl       Cl             
        Cl                             
                                       
                                       
           Cl                          
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.982113    1.874383    9.882582    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.659752    0.522444   11.824913    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.203821    0.562238   11.808944    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.915035    1.832399   13.680440    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.576187    0.523109   15.546058    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.180691    0.527719   15.536308    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.933274    1.816700   17.445185    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.560195    0.500283   19.188272    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.172838    0.527322   19.400326    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.611764    3.159735   11.893108    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.587766    3.128069   15.522038    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.608119    3.117377   19.285205    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.211481    1.852847   10.118712    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.837955    0.538251   11.896984    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.133578    1.834887   13.691761    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.784113    0.535199   15.546617    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.145324    1.830359   17.374037    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.808541    0.520922   19.213322    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.636854    1.902770   10.019915    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.401863    4.476993    9.740468    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.237406    3.185841   11.808585    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.824873    3.199695   11.841509    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.506339    1.856228   13.678938    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.510600    4.473233   13.706714    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.181012    3.127732   15.528667    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.786580    3.128218   15.540707    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.468151    1.831378   17.424924    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.454579    4.414827   17.429514    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.291647    3.124568   19.493548    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.861312    3.107595   19.169467    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.828767    4.496326   10.074629    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.883999    7.078544   10.025584    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.545843    5.768372   11.859874    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.222912    5.767386   11.810766    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.904760    4.471455   13.694348    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.906678    7.064370   13.689404    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.558081    5.764822   15.543555    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.184064    5.742204   15.557518    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.866270    4.400342   17.396457    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.852842    7.060053   17.338996    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.479471    5.747865   19.121732    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.054428    5.696190   19.218572    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.085335    4.482396    9.953786    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.131185    7.098027   10.049181    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.758504    5.784190   11.790567    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.104068    4.473148   13.714242    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.114333    7.077299   13.691053    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.775665    5.765672   15.555483    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.080483    4.439186   17.343677    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.031059    7.076185   17.410153    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.710463    5.724756   19.356655    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.517637    7.074887    9.834475    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.508970    7.071591   13.699193    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.487321    7.038431   17.427066    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.123111    4.175482   21.025478    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.571892    3.422876    8.206782    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.241577   -0.864368   20.933147    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.450934    8.465436    8.303897    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.504503    4.585109   20.891642    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.188344    3.017372    8.345937    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.363680    0.547954    8.409794    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.329402    7.050764   20.824163    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.160277    1.750266   20.838855    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.531075    5.850317    8.401791    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.779711    5.812679    7.910040    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.913800    1.789672   21.326288    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.457889    5.433413   23.348738    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.222327    2.180828    5.896832    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:13:27 -4597.427677  -2.85
iter:   2 22:14:24 -4597.554146  -3.82  -2.76
iter:   3 22:15:22 -4597.437880c -4.41  -2.64
iter:   4 22:16:20 -4597.420662c -5.59  -2.92
iter:   5 22:17:21 -4597.405237c -4.43  -3.00
iter:   6 22:18:19 -4597.394726c -4.74  -2.92
iter:   7 22:19:24 -4597.412801c -5.13  -3.16
iter:   8 22:20:26 -4597.408797c -4.92  -3.04
iter:   9 22:21:35 -4597.395536c -5.40  -3.15
iter:  10 22:22:52 -4597.394787c -6.22  -3.57
iter:  11 22:24:07 -4597.397373c -6.02  -3.60
iter:  12 22:25:26 -4597.393553c -5.84  -3.46
iter:  13 22:26:28 -4597.394612c -6.35  -3.77
iter:  14 22:27:27 -4597.394387c -7.52c -3.99
iter:  15 22:28:26 -4597.393832c -6.40  -4.12c
iter:  16 22:29:32 -4597.394123c -7.39  -4.28c
iter:  17 22:30:33 -4597.394172c -7.54c -4.36c

Converged after 17 iterations.

Dipole moment: (-35.522935, -36.215056, -0.004474) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +549.365106
Potential:     -570.620104
External:        +0.000000
XC:            -4574.996342
Entropy (-ST):   -0.883056
Local:           -0.701304
--------------------------
Free energy:   -4597.835700
Extrapolated:  -4597.394172

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.96716    1.80442
  0   345     -0.93079    1.73019
  0   346     -0.83244    1.41149
  0   347     -0.78929    1.21809

  1   344     -0.91761    1.69791
  1   345     -0.87975    1.58757
  1   346     -0.70633    0.80922
  1   347     -0.64830    0.55111


Fermi level: -0.74496

No gap

Forces in eV/Ang:
  0 Cu   -0.03041   -0.00859    0.05138
  1 Cu   -0.06685   -0.02039    0.00971
  2 Cu    0.05421   -0.06547    0.02043
  3 Cu   -0.02894    0.01650    0.00879
  4 Cu    0.04664   -0.00693   -0.02032
  5 Cu    0.02346   -0.01234    0.03986
  6 Cu   -0.06896    0.00132   -0.04314
  7 Cu    0.04586   -0.00800    0.06448
  8 Cu   -0.06001    0.03689   -0.08490
  9 Cu   -0.02082   -0.02402   -0.03155
 10 Cu   -0.00761    0.02817    0.03438
 11 Cu    0.05006   -0.00309   -0.05471
 12 Cu    0.00533    0.03937   -0.06933
 13 Cu    0.00981    0.01826   -0.01985
 14 Cu    0.01460    0.00563    0.04374
 15 Cu    0.02591   -0.02161   -0.04886
 16 Cu    0.00018    0.00430   -0.02701
 17 Cu    0.00546   -0.00023   -0.02730
 18 Cu   -0.02145   -0.01254   -0.01304
 19 Cu   -0.00135   -0.04531    0.08163
 20 Cu   -0.03662   -0.01249   -0.01594
 21 Cu    0.02453    0.00652    0.02489
 22 Cu   -0.01238    0.00211   -0.00855
 23 Cu   -0.02511   -0.05510   -0.04894
 24 Cu    0.02499    0.04934    0.05271
 25 Cu    0.05596    0.01056    0.00321
 26 Cu    0.04464   -0.03024   -0.02708
 27 Cu    0.03835    0.00779    0.00807
 28 Cu   -0.01427    0.03060   -0.08052
 29 Cu    0.03977   -0.00211   -0.05550
 30 Cu    0.00178   -0.06052   -0.03549
 31 Cu   -0.00298    0.01950    0.00692
 32 Cu   -0.00936    0.00919    0.06227
 33 Cu   -0.03098    0.03981    0.03628
 34 Cu   -0.05628   -0.01034    0.00137
 35 Cu   -0.02631    0.02128    0.04843
 36 Cu   -0.01722   -0.00614   -0.03931
 37 Cu    0.01641    0.00480    0.01006
 38 Cu   -0.02460   -0.00540   -0.02682
 39 Cu   -0.01019   -0.01377    0.03029
 40 Cu   -0.00085   -0.04926    0.03329
 41 Cu    0.02280    0.02321    0.00494
 42 Cu   -0.05868   -0.00721    0.05157
 43 Cu   -0.05338    0.02303   -0.07281
 44 Cu    0.06243   -0.00309    0.04699
 45 Cu    0.00725   -0.03425   -0.03805
 46 Cu   -0.04579    0.00191    0.01396
 47 Cu    0.02927   -0.00961   -0.00387
 48 Cu    0.01827    0.02262    0.04096
 49 Cu    0.07102    0.02106    0.00070
 50 Cu    0.02714    0.03560   -0.07465
 51 Cu    0.06297   -0.04043    0.08818
 52 Cu   -0.01937    0.01290   -0.03483
 53 Cu   -0.05461    0.05876   -0.01516
 54 Cl   -0.03989    0.02583    0.12520
 55 Cl    0.00732    0.01315   -0.03983
 56 Cl   -0.03546    0.07055    0.03818
 57 Cl    0.04264   -0.07901   -0.03607
 58 Cl    0.05409   -0.04109   -0.02783
 59 Cl   -0.04972    0.03001    0.03891
 60 Cl    0.00769    0.01591    0.02377
 61 Cl   -0.02796   -0.00184    0.00841
 62 Cl   -0.00597   -0.03152   -0.00592
 63 Cl    0.01908    0.02123   -0.00913
 64 Cl   -0.02842   -0.05301   -0.11169
 65 Cl    0.03079    0.04656    0.09922
 66 Cl    0.01478   -0.04499    0.06245
 67 Cl   -0.01240    0.04786   -0.06974

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                          Cl           
                                       
                                       
                             Cl        
             Cl       Cl               
           Cu  Cl Cu    Cu             
                         Cl            
         Clu    CCu   CCu   Cu         
        Cu    CCu   CCu    Cu          
                                       
            CCu   CCu   CCu            
          Cu    Cu    CCu    Cu        
                                       
        Cu    CCu    Cu    Cu          
            CCu   CCu   CCu            
                                       
          Cu    CCu   CCu    Cu        
         Cu   CCu   CCu    Cul         
            Cl                         
             Cu    Cu Cl  Cu           
               Cl       Cl             
        Cl                             
                                       
                                       
           Cl                          
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.971763    1.870601    9.887324    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.651173    0.518902   11.823052    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.207065    0.556496   11.810509    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.911868    1.829101   13.682109    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.576224    0.522367   15.544260    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.184493    0.528871   15.538217    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.928035    1.818052   17.442797    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.560907    0.499633   19.199120    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.162950    0.531016   19.386767    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.608896    3.157906   11.888324    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.586558    3.128996   15.525885    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.614280    3.115467   19.291311    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.206388    1.852124   10.110862    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.836841    0.536405   11.892682    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.133469    1.836074   13.691033    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.785144    0.534733   15.544468    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.144889    1.833215   17.376605    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.808358    0.522381   19.216546    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.629622    1.898397   10.011177    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.396236    4.472166    9.748404    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.232484    3.180034   11.806208    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.822167    3.199856   11.836600    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.508081    1.855087   13.676509    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.508428    4.469155   13.704265    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.183380    3.131886   15.530897    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.789827    3.132179   15.539411    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.474627    1.835078   17.424908    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.460001    4.420123   17.431581    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.295808    3.128618   19.485991    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.866460    3.111643   19.174517    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.826866    4.487683   10.063749    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.884859    7.079045   10.020759    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.545519    5.766271   11.859227    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.217516    5.764167   11.811898    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.901232    4.467707   13.695416    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.905684    7.064741   13.691024    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.558045    5.763674   15.544155    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.183021    5.743967   15.559511    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.868935    4.400545   17.400798    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.853886    7.062055   17.343647    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.484981    5.747919   19.127200    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.061319    5.701045   19.226931    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.078832    4.483686    9.947077    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.130136    7.099360   10.038074    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.763468    5.782831   11.793189    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.105357    4.472145   13.710103    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.114614    7.077766   13.691952    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.778850    5.769628   15.553816    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.083270    4.441144   17.349191    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.039804    7.079937   17.412657    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.719924    5.730341   19.350787    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.527476    7.070679    9.849594    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.505554    7.070826   13.696704    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.484145    7.043959   17.425905    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.130715    4.190517   21.040484    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.560915    3.409343    8.197134    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.231286   -0.855018   20.947148    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.461610    8.455023    8.290151    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.512430    4.580590   20.896939    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.180271    3.021092    8.341892    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.370582    0.551308    8.414554    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.321456    7.048120   20.821709    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.151732    1.748740   20.844251    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.540205    5.850963    8.395834    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.766114    5.809681    7.909730    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.927551    1.792645   21.326651    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.462295    5.420296   23.375922    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.218337    2.194184    5.869831    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:32:06 -4597.457290  -2.98
iter:   2 22:33:03 -4597.570618  -3.95  -2.86
iter:   3 22:34:02 -4597.442320c -4.65  -2.51
iter:   4 22:35:04 -4597.432800c -5.65  -3.04
iter:   5 22:36:08 -4597.412253c -4.59  -3.10
iter:   6 22:37:17 -4597.421109c -4.88  -3.16
iter:   7 22:38:16 -4597.418584c -5.43  -3.44
iter:   8 22:39:13 -4597.417998c -6.34  -3.43
iter:   9 22:40:50 -4597.419659c -5.65  -3.56
iter:  10 22:42:16 -4597.420742c -5.81  -3.42
iter:  11 22:43:28 -4597.418569c -6.30  -3.45
iter:  12 22:44:25 -4597.418098c -6.76  -3.65
iter:  13 22:45:20 -4597.416642c -6.27  -3.85
iter:  14 22:46:19 -4597.416934c -7.32  -4.15c
iter:  15 22:47:26 -4597.417551c -7.22  -4.23c
iter:  16 22:48:38 -4597.416829c -6.83  -4.14c
iter:  17 22:49:54 -4597.417289c -7.49c -4.40c

Converged after 17 iterations.

Dipole moment: (-36.924468, -36.294529, -0.003922) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +547.210460
Potential:     -568.912333
External:        +0.000000
XC:            -4574.552911
Entropy (-ST):   -0.886588
Local:           -0.719211
--------------------------
Free energy:   -4597.860583
Extrapolated:  -4597.417289

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.97159    1.80041
  0   345     -0.93872    1.73310
  0   346     -0.83841    1.40852
  0   347     -0.79796    1.22752

  1   344     -0.92822    1.70787
  1   345     -0.88360    1.57822
  1   346     -0.71687    0.82785
  1   347     -0.65781    0.56248


Fermi level: -0.75164

No gap

Forces in eV/Ang:
  0 Cu    0.00046   -0.00985    0.03686
  1 Cu   -0.03446   -0.00588    0.02370
  2 Cu    0.02447   -0.04617    0.01108
  3 Cu   -0.01310    0.02428    0.00106
  4 Cu    0.03909    0.00178   -0.01158
  5 Cu    0.00921   -0.00570    0.03254
  6 Cu   -0.04527    0.00254   -0.04372
  7 Cu    0.02600    0.01170    0.02940
  8 Cu   -0.02842    0.05106   -0.02708
  9 Cu   -0.02287   -0.02334   -0.02482
 10 Cu    0.00014    0.02482    0.02217
 11 Cu    0.03706   -0.00639   -0.05022
 12 Cu   -0.01812    0.05345   -0.04921
 13 Cu    0.00878    0.02178   -0.01894
 14 Cu    0.00831    0.00285    0.03695
 15 Cu    0.03442   -0.00881   -0.03497
 16 Cu    0.00759   -0.01291   -0.01854
 17 Cu   -0.00338    0.00447   -0.01775
 18 Cu   -0.02771   -0.01110   -0.00540
 19 Cu    0.00823   -0.01972    0.04308
 20 Cu   -0.03302   -0.00976   -0.01145
 21 Cu    0.01759   -0.01226    0.01741
 22 Cu   -0.02321    0.00747    0.00298
 23 Cu   -0.02003   -0.03360   -0.03919
 24 Cu    0.01946    0.02858    0.04412
 25 Cu    0.04715    0.00520    0.00479
 26 Cu    0.01828   -0.02299   -0.03124
 27 Cu    0.03137    0.00846    0.00711
 28 Cu   -0.00643    0.01684   -0.03926
 29 Cu    0.00994    0.02731    0.01006
 30 Cu   -0.01300   -0.02292   -0.00822
 31 Cu   -0.00616   -0.01355    0.01640
 32 Cu   -0.00084    0.01390    0.02144
 33 Cu   -0.02120    0.02564    0.02699
 34 Cu   -0.04368   -0.00506    0.00049
 35 Cu   -0.03349    0.00978    0.03749
 36 Cu   -0.01007   -0.00304   -0.03223
 37 Cu    0.02385   -0.00300   -0.00097
 38 Cu   -0.01446    0.01031   -0.02048
 39 Cu   -0.00706   -0.01529    0.02193
 40 Cu    0.01829   -0.05475    0.04354
 41 Cu    0.03001    0.01502    0.00282
 42 Cu   -0.03776    0.00603    0.05387
 43 Cu   -0.02672   -0.00637   -0.03202
 44 Cu    0.04314   -0.00553    0.04447
 45 Cu   -0.00333   -0.03079   -0.02261
 46 Cu   -0.04137   -0.00360    0.01149
 47 Cu    0.01541   -0.01954    0.00239
 48 Cu    0.02069    0.02539    0.02184
 49 Cu    0.03637    0.01029   -0.01848
 50 Cu   -0.00349    0.00675   -0.03505
 51 Cu    0.03414   -0.05596    0.02767
 52 Cu   -0.00437    0.00604   -0.02501
 53 Cu   -0.02587    0.04365   -0.00958
 54 Cl   -0.00785    0.01912    0.02370
 55 Cl    0.01462   -0.01840   -0.03350
 56 Cl   -0.02473    0.04544    0.04915
 57 Cl    0.02662   -0.03802   -0.05069
 58 Cl    0.03103   -0.01726   -0.03943
 59 Cl   -0.03439    0.01123    0.03532
 60 Cl    0.01359    0.01302   -0.00214
 61 Cl   -0.01693   -0.00348    0.00240
 62 Cl   -0.00505   -0.00555   -0.01673
 63 Cl    0.01041    0.00457    0.00745
 64 Cl   -0.03935   -0.04887   -0.03161
 65 Cl    0.03439    0.03985    0.03057
 66 Cl    0.01142   -0.04608    0.03978
 67 Cl   -0.01314    0.04724   -0.04547

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                          Cl           
                                       
                             Cl        
             Cl       Cl               
               Cl       Cu             
           Cu     Cu     Cl            
         Clu    CCu   CCu   Cu         
                                       
        Cu    CCu   CCu    Cu          
            CCu   CCu   CCu            
                                       
          Cu    Cu    CCu    Cu        
        Cu    CCu    Cu    Cu          
                                       
            CCu   CCu   CCu            
          Cu    CCu   CCu    Cu        
                                       
         Cu   CCu   CCu    Cul         
            Cl     Cu     Cu           
             Cu       Cl               
               Cl       Cl             
        Cl                             
                                       
           Cl                          
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.955671    1.864722    9.894695    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.637834    0.513396   11.820159    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.212108    0.547569   11.812942    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.906945    1.823975   13.684705    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.576282    0.521214   15.541465    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.190405    0.530662   15.541186    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.919890    1.820153   17.439086    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.562014    0.498623   19.215985    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.147578    0.536760   19.365686    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.604438    3.155064   11.880886    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.584680    3.130437   15.531866    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.623858    3.112497   19.300804    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.198470    1.851001   10.098658    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.835109    0.533534   11.885995    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.133301    1.837919   13.689900    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.786747    0.534008   15.541128    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.144212    1.837654   17.380598    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.808073    0.524649   19.221557    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.618380    1.891598    9.997592    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.387487    4.464662    9.760742    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.224831    3.171006   11.802514    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.817961    3.200106   11.828967    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.510790    1.853312   13.672734    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.505050    4.462815   13.700458    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.187063    3.138344   15.534364    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.794876    3.138338   15.537396    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.484694    1.840830   17.424884    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.468432    4.428357   17.434796    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.302277    3.134915   19.474243    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.874463    3.117935   19.182367    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.823911    4.474246   10.046834    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.886195    7.079823   10.013258    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.545014    5.763005   11.858221    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.209127    5.759161   11.813657    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.895746    4.461881   13.697076    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.904139    7.065318   13.693541    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.557988    5.761890   15.545088    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.181401    5.746710   15.562610    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.873078    4.400861   17.407546    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.855510    7.065168   17.350879    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.493547    5.748003   19.135701    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.072032    5.708594   19.239927    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.068722    4.485690    9.936648    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.128505    7.101431   10.020805    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.771186    5.780718   11.797264    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.107362    4.470586   13.703668    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.115052    7.078491   13.693349    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.783802    5.775779   15.551224    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.087604    4.444189   17.357764    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.053398    7.085771   17.416550    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.734632    5.739025   19.341662    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.542774    7.064136    9.873099    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.500244    7.069636   13.692834    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.479206    7.052554   17.424099    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.142536    4.213890   21.063813    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.543850    3.388304    8.182134    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.215287   -0.840481   20.968914    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.478207    8.438834    8.268780    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.524754    4.573565   20.905174    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.167720    3.026876    8.335603    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.381313    0.556522    8.421955    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.309103    7.044011   20.817894    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.138447    1.746366   20.852641    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.554400    5.851966    8.386574    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.744974    5.805020    7.909248    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.948930    1.797267   21.327214    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.469144    5.399903   23.418184    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.212132    2.214948    5.827852    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:51:28 -4597.509415  -2.59
iter:   2 22:52:28 -4597.742630  -3.59  -2.68
iter:   3 22:53:27 -4597.500443c -4.34  -2.38
iter:   4 22:54:25 -4597.463855c -5.16  -2.79
iter:   5 22:55:21 -4597.422279c -4.26  -2.90
iter:   6 22:56:24 -4597.437068c -4.51  -2.95
iter:   7 22:57:34 -4597.458104c -4.69  -2.99
iter:   8 22:58:41 -4597.433877c -5.39  -3.02
iter:   9 22:59:40 -4597.427564c -5.51  -3.32
iter:  10 23:00:40 -4597.433977c -5.47  -3.40
iter:  11 23:01:54 -4597.430531c -6.62  -3.23
iter:  12 23:02:58 -4597.431228c -5.80  -3.33
iter:  13 23:03:54 -4597.428313c -6.39  -3.68
iter:  14 23:04:51 -4597.428005c -6.66  -3.65
iter:  15 23:05:49 -4597.428004c -6.05  -3.81
iter:  16 23:06:45 -4597.428881c -7.35  -4.03c
iter:  17 23:07:49 -4597.427869c -6.78  -4.03c
iter:  18 23:09:01 -4597.427988c -7.43c -4.08c

Converged after 18 iterations.

Dipole moment: (-39.085461, -36.415701, -0.003091) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +544.281828
Potential:     -566.616429
External:        +0.000000
XC:            -4573.903232
Entropy (-ST):   -0.893732
Local:           -0.743289
--------------------------
Free energy:   -4597.874854
Extrapolated:  -4597.427988

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.97682    1.79301
  0   345     -0.94970    1.73700
  0   346     -0.84684    1.40499
  0   347     -0.81013    1.24122

  1   344     -0.94284    1.72095
  1   345     -0.88842    1.56321
  1   346     -0.73254    0.85903
  1   347     -0.67194    0.58230


Fermi level: -0.76092

No gap

Forces in eV/Ang:
  0 Cu    0.05204   -0.00735    0.00942
  1 Cu    0.01861    0.02160    0.04473
  2 Cu   -0.01834   -0.01147   -0.00288
  3 Cu    0.01506    0.04379   -0.01405
  4 Cu    0.03113    0.01573    0.00435
  5 Cu   -0.01787    0.00197    0.02255
  6 Cu   -0.00976    0.00481   -0.04155
  7 Cu   -0.00656    0.04543   -0.03122
  8 Cu    0.03492    0.07702    0.08147
  9 Cu   -0.02403   -0.01909   -0.01233
 10 Cu    0.01334    0.02044    0.00482
 11 Cu    0.01372   -0.00954   -0.05261
 12 Cu   -0.04778    0.07791   -0.01032
 13 Cu    0.01033    0.03061   -0.01365
 14 Cu   -0.00020   -0.00076    0.02725
 15 Cu    0.04579    0.00968   -0.00833
 16 Cu    0.01758   -0.04311   -0.00807
 17 Cu   -0.02211    0.01131   -0.00574
 18 Cu   -0.03118    0.00001    0.01118
 19 Cu    0.03417    0.02687   -0.02350
 20 Cu   -0.02432    0.00240   -0.00172
 21 Cu    0.01348   -0.03957    0.01426
 22 Cu   -0.04333    0.01831    0.02232
 23 Cu   -0.01038   -0.00005   -0.02467
 24 Cu    0.00880   -0.00444    0.03347
 25 Cu    0.03131   -0.00640    0.01310
 26 Cu   -0.02565   -0.01869   -0.03558
 27 Cu    0.01641    0.00154    0.00235
 28 Cu   -0.00612   -0.01374    0.03091
 29 Cu   -0.03725    0.06263    0.09724
 30 Cu   -0.03358    0.04255    0.03915
 31 Cu   -0.00617   -0.06427    0.03261
 32 Cu    0.01318    0.02591   -0.03642
 33 Cu   -0.00227    0.01144    0.01129
 34 Cu   -0.02214    0.00616   -0.00445
 35 Cu   -0.04331   -0.00687    0.01689
 36 Cu   -0.00028    0.00116   -0.02046
 37 Cu    0.03825   -0.01786   -0.01730
 38 Cu   -0.00527    0.03233   -0.01779
 39 Cu   -0.00515   -0.02138    0.00576
 40 Cu    0.03943   -0.06519    0.05208
 41 Cu    0.03571   -0.00537   -0.00536
 42 Cu   -0.00252    0.02433    0.06623
 43 Cu    0.01675   -0.05544    0.03755
 44 Cu    0.01419   -0.00979    0.03831
 45 Cu   -0.02069   -0.02691    0.00121
 46 Cu   -0.03785   -0.01274    0.00794
 47 Cu   -0.00987   -0.04227    0.01635
 48 Cu    0.02280    0.02609   -0.00940
 49 Cu   -0.02018   -0.01206   -0.04733
 50 Cu   -0.05270   -0.03997    0.02794
 51 Cu   -0.02647   -0.08174   -0.08607
 52 Cu    0.02318   -0.00262   -0.00884
 53 Cu    0.01555    0.01525   -0.00083
 54 Cl    0.03283    0.00072   -0.11013
 55 Cl    0.02762   -0.04993   -0.02076
 56 Cl   -0.00879    0.01855    0.05387
 57 Cl    0.00159    0.01306   -0.07032
 58 Cl   -0.01013    0.01130   -0.06431
 59 Cl   -0.00706   -0.00915    0.03193
 60 Cl    0.02174    0.01525   -0.04761
 61 Cl   -0.00253   -0.01605    0.00067
 62 Cl   -0.01262    0.03802   -0.03875
 63 Cl    0.00542   -0.02311    0.03186
 64 Cl   -0.05648   -0.03669    0.07746
 65 Cl    0.04407    0.02469   -0.07535
 66 Cl    0.01121   -0.04306    0.01097
 67 Cl   -0.01459    0.04225   -0.01330

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                          Cl           
                                       
                             Cl        
             Cl       Cl               
               Cl       Cu             
           Cu     Cu     Cl            
         Clu    CCu   CCu   Cu         
                                       
        Cu    CCu   CCu    Cu          
            CCu   CCu   CCu            
                                       
          Cu    Cu    CCu    Cu        
        Cu    CCu    Cu    Cu          
                                       
            CCu   CCu   CCu            
          Cu    CCu   CCu    Cu        
                                       
         Cu   CCu   CCu    Cul         
            Cl     Cu     Cu           
             Cu       Cl               
               Cl       Cl             
        Cl                             
                                       
           Cl                          
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.958545    1.863522    9.900214    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.636197    0.513914   11.825426    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.212620    0.543859   11.816034    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.907592    1.827347   13.685369    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.580498    0.521588   15.540045    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.191255    0.530462   15.543471    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.917194    1.820577   17.430713    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.562672    0.501389   19.213935    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.147191    0.543075   19.362984    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.602184    3.152552   11.880447    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.585483    3.133132   15.533272    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.627229    3.109891   19.291015    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.194276    1.861625   10.095985    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.837142    0.536773   11.886367    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.134456    1.837885   13.694817    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.791303    0.533734   15.537067    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.145242    1.834240   17.376463    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.805296    0.523787   19.218880    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.614876    1.889562    9.999511    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.387822    4.463393    9.765321    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.221571    3.170015   11.803536    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.819686    3.196655   11.832232    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.507571    1.854469   13.674983    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.502351    4.460447   13.697456    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.189622    3.140113   15.538175    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.799671    3.138976   15.537264    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.485065    1.838716   17.418740    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.471128    4.429347   17.433536    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.303803    3.136995   19.470323    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.872714    3.123847   19.187842    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.820955    4.475115   10.050237    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.886650    7.076799   10.017402    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.546267    5.765373   11.859636    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.206951    5.760950   11.818231    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.891660    4.461226   13.698069    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.899821    7.065691   13.698204    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.556697    5.761897   15.540845    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.184473    5.745857   15.560700    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.872146    4.403727   17.403773    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.853964    7.062823   17.350098    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.497288    5.738130   19.140725    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.075957    5.710507   19.238321    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.066110    4.489353    9.947368    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.128384    7.098239   10.023335    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.774023    5.779772   11.805416    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.105896    4.467051   13.702647    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.110427    7.078099   13.695478    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.783595    5.772801   15.550857    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.089601    4.447170   17.356607    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.055031    7.086108   17.411429    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.731494    5.736979   19.338577    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.543924    7.056885    9.875674    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.500018    7.069823   13.691713    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.478457    7.056291   17.420889    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.150353    4.220242   21.059058    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.540009    3.378888    8.178415    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.208679   -0.834672   20.977236    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.484400    8.435757    8.259009    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.528254    4.570461   20.897176    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.162586    3.030015    8.341256    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.383192    0.562430    8.421140    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.308346    7.038769   20.815894    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.135122    1.747793   20.848672    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.557575    5.851600    8.389368    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.735883    5.800851    7.922733    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.956851    1.800429   21.313759    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.472698    5.391769   23.421632    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.208438    2.223286    5.824020    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:10:38 -4597.699209  -3.07
iter:   2 23:11:35 -4597.713464  -3.34  -2.54
iter:   3 23:12:32 -4597.457452c -4.33  -2.27
iter:   4 23:13:53 -4597.453038c -4.88  -2.80
iter:   5 23:15:02 -4597.448874c -5.03  -3.01
iter:   6 23:16:06 -4597.462961c -4.70  -3.12
iter:   7 23:17:02 -4597.448925c -4.68  -2.97
iter:   8 23:17:57 -4597.443185c -5.40  -3.45
iter:   9 23:18:54 -4597.442431c -6.16  -3.34
iter:  10 23:19:52 -4597.439392c -5.69  -3.66
iter:  11 23:20:51 -4597.442598c -6.07  -3.77
iter:  12 23:22:04 -4597.442248c -7.03  -3.98
iter:  13 23:23:00 -4597.441796c -7.25  -4.05c
iter:  14 23:24:05 -4597.441698c -7.84c -4.25c

Converged after 14 iterations.

Dipole moment: (-39.648355, -36.363210, -0.002360) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +544.329813
Potential:     -566.587306
External:        +0.000000
XC:            -4574.017208
Entropy (-ST):   -0.892608
Local:           -0.720693
--------------------------
Free energy:   -4597.888002
Extrapolated:  -4597.441698

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.97565    1.79124
  0   345     -0.95034    1.73896
  0   346     -0.84642    1.40414
  0   347     -0.80901    1.23696

  1   344     -0.94336    1.72272
  1   345     -0.88645    1.55718
  1   346     -0.73398    0.86719
  1   347     -0.67040    0.57686


Fermi level: -0.76070

No gap

Forces in eV/Ang:
  0 Cu    0.02850   -0.02430   -0.01616
  1 Cu    0.00458    0.02446    0.00434
  2 Cu   -0.02060   -0.00182   -0.01746
  3 Cu    0.01297    0.02704   -0.00419
  4 Cu    0.01261    0.00669   -0.00496
  5 Cu   -0.01342    0.00047   -0.00768
  6 Cu    0.00619    0.01038   -0.01347
  7 Cu   -0.00393    0.01535   -0.00107
  8 Cu    0.02959    0.01896    0.03291
  9 Cu   -0.01561   -0.00946   -0.00083
 10 Cu    0.01297    0.01153   -0.00720
 11 Cu   -0.00335   -0.02021   -0.03030
 12 Cu   -0.00267   -0.00975   -0.01158
 13 Cu    0.00041    0.01576   -0.00777
 14 Cu   -0.00342   -0.00152    0.00771
 15 Cu    0.02317    0.00967    0.00229
 16 Cu   -0.00818   -0.01317    0.02221
 17 Cu   -0.01380    0.01043   -0.00089
 18 Cu   -0.05315   -0.02424   -0.02364
 19 Cu    0.00501   -0.01921    0.02025
 20 Cu   -0.01271    0.00456   -0.00609
 21 Cu   -0.01874   -0.03016    0.01057
 22 Cu   -0.02175    0.00654    0.01606
 23 Cu   -0.00583    0.00247   -0.00901
 24 Cu    0.00434   -0.00288    0.00632
 25 Cu    0.00678   -0.00571    0.00854
 26 Cu   -0.00287    0.00675   -0.00324
 27 Cu    0.01114   -0.00106    0.00568
 28 Cu   -0.00202    0.01595   -0.02244
 29 Cu    0.00268   -0.00556    0.01037
 30 Cu   -0.00206    0.00277   -0.02453
 31 Cu    0.01377   -0.01021   -0.00295
 32 Cu    0.00544    0.01715   -0.01882
 33 Cu    0.00408   -0.00477    0.00076
 34 Cu   -0.00561    0.00438   -0.00561
 35 Cu   -0.02338   -0.00801   -0.00316
 36 Cu    0.00528    0.00201   -0.01034
 37 Cu    0.01898   -0.00833   -0.01708
 38 Cu    0.01827    0.03089   -0.00768
 39 Cu    0.00025   -0.01601    0.00759
 40 Cu   -0.00010    0.00914    0.00892
 41 Cu    0.05074    0.02384    0.01724
 42 Cu    0.00132    0.02039    0.02227
 43 Cu    0.00197   -0.01044   -0.01038
 44 Cu   -0.00320   -0.01226    0.01585
 45 Cu   -0.01137   -0.01105    0.00226
 46 Cu   -0.01035   -0.00616    0.00111
 47 Cu   -0.01197   -0.02612    0.00370
 48 Cu    0.01456    0.00806    0.00233
 49 Cu   -0.00716   -0.02639   -0.00455
 50 Cu   -0.02361    0.02507    0.00799
 51 Cu   -0.02921   -0.01701   -0.04345
 52 Cu    0.01295   -0.00145    0.00795
 53 Cu    0.02257   -0.00036    0.01713
 54 Cl   -0.01766    0.02167   -0.01115
 55 Cl    0.00742   -0.01002    0.04101
 56 Cl   -0.01071   -0.00655    0.00364
 57 Cl    0.01578   -0.01235    0.01197
 58 Cl    0.01539   -0.02688   -0.00299
 59 Cl   -0.00795    0.03362    0.01506
 60 Cl    0.01553   -0.00864    0.03307
 61 Cl   -0.01806   -0.00005   -0.01952
 62 Cl    0.00203    0.04379   -0.04128
 63 Cl   -0.00700   -0.04343    0.04656
 64 Cl   -0.03333   -0.02360   -0.01372
 65 Cl    0.03197    0.02698    0.02662
 66 Cl    0.00282   -0.04986    0.00738
 67 Cl   -0.00403    0.05057   -0.01287

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                          Cl           
                                       
                             Cl        
             Cl       Cl               
               Cl       Cu             
           Cu     Cu     Cl            
         Clu    CCu   CCu   Cu         
                                       
        Cu    CCu   CCu    Cu          
            CCu   CCu   CCu            
                                       
          Cu    Cu    CCu    Cu        
        Cu    CCu    Cu    Cu          
                                       
            CCu   CCu   CCu            
          Cu    CCu   CCu    Cu        
                                       
         Cu   CCu   CCu    Cul         
            Cl     Cu     Cu           
             Cu       Cl               
               Cl       Cl             
        Cl                             
                                       
           Cl                          
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.959665    1.858548    9.904137    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.632449    0.516826   11.827628    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.210824    0.539028   11.815680    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.909106    1.830827   13.685992    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.583980    0.522591   15.538991    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.192103    0.530921   15.544647    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.915577    1.822821   17.424325    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.562877    0.504790   19.216433    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.146434    0.550983   19.360249    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.598195    3.149960   11.877884    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.587267    3.136200   15.535683    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.631933    3.104766   19.282108    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.189083    1.867119   10.089817    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.837864    0.540027   11.883307    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.135010    1.838306   13.697797    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.797333    0.534824   15.534867    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.144000    1.831433   17.378746    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.802202    0.524074   19.218072    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.602870    1.881818    9.994126    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.387360    4.458363    9.774254    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.216560    3.167072   11.802567    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.816798    3.190176   11.831663    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.504542    1.855387   13.677148    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.499295    4.458422   13.693561    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.192462    3.141823   15.542017    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.804360    3.140547   15.537767    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.486803    1.840420   17.415738    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.475785    4.432547   17.434266    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.305358    3.142018   19.461739    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.874926    3.127818   19.194551    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.816804    4.473794   10.045812    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.888535    7.074760   10.018246    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.548328    5.768251   11.856404    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.204530    5.759367   11.820347    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.887393    4.459541   13.698310    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.893947    7.064790   13.700388    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.556300    5.761536   15.537802    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.187337    5.745063   15.558326    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.875498    4.410135   17.404213    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.853614    7.060038   17.352816    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.501971    5.733054   19.147806    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.087683    5.718066   19.242823    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.061549    4.495049    9.955599    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.128186    7.095233   10.019854    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.776072    5.777025   11.812003    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.103915    4.463555   13.699760    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.107201    7.077085   13.696120    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.782463    5.769885   15.550233    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.093277    4.449914   17.358609    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.058404    7.083529   17.409409    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.730557    5.740427   19.334993    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.545151    7.048407    9.877766    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.499602    7.069419   13.690887    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.480393    7.060863   17.421185    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.155346    4.232557   21.058777    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.535095    3.366430    8.178740    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.199847   -0.828263   20.988718    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.493726    8.428331    8.248772    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.536051    4.562181   20.893147    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.154506    3.039133    8.345765    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.390703    0.563629    8.427042    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.301145    7.036806   20.810363    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.130388    1.755181   20.842863    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.561658    5.844729    8.395084    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.721806    5.795519    7.926979    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.970089    1.805587   21.311358    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.476587    5.375479   23.435100    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.204452    2.239875    5.809776    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:25:47 -4597.501759  -3.17
iter:   2 23:26:51 -4597.921484  -3.64  -2.72
iter:   3 23:27:57 -4597.557256  -4.02  -2.33
iter:   4 23:28:54 -4597.484112  -5.00  -2.77
iter:   5 23:30:18 -4597.463457c -5.42  -3.04
iter:   6 23:31:15 -4597.451198c -4.93  -3.24
iter:   7 23:32:13 -4597.454971c -6.06  -3.12
iter:   8 23:33:09 -4597.448540c -5.27  -3.44
iter:   9 23:34:06 -4597.451084c -6.02  -3.65
iter:  10 23:35:05 -4597.450665c -6.40  -3.79
iter:  11 23:36:02 -4597.449931c -5.92  -3.74
iter:  12 23:37:03 -4597.450201c -6.87  -3.89
iter:  13 23:38:09 -4597.450085c -7.02  -4.19c
iter:  14 23:39:07 -4597.450129c -6.85  -4.25c
iter:  15 23:40:03 -4597.449863c -7.76c -4.41c

Converged after 15 iterations.

Dipole moment: (-41.054580, -36.444021, -0.004136) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +544.900628
Potential:     -567.092458
External:        +0.000000
XC:            -4574.105276
Entropy (-ST):   -0.894644
Local:           -0.705435
--------------------------
Free energy:   -4597.897185
Extrapolated:  -4597.449863

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.97500    1.78762
  0   345     -0.95228    1.74046
  0   346     -0.84800    1.40541
  0   347     -0.81076    1.23918

  1   344     -0.94648    1.72708
  1   345     -0.88674    1.55378
  1   346     -0.73788    0.88010
  1   347     -0.67137    0.57562


Fermi level: -0.76198

No gap

Forces in eV/Ang:
  0 Cu    0.00289   -0.02027   -0.00882
  1 Cu    0.00939    0.01024   -0.00110
  2 Cu   -0.01486    0.00453   -0.00714
  3 Cu    0.00477    0.01046   -0.00245
  4 Cu   -0.00141   -0.00111    0.00214
  5 Cu   -0.00331   -0.00776   -0.01114
  6 Cu    0.01444    0.00393   -0.00175
  7 Cu    0.00543   -0.01017   -0.00406
  8 Cu    0.02444    0.00881    0.02586
  9 Cu   -0.00755    0.00582    0.00768
 10 Cu    0.00622    0.00080   -0.00397
 11 Cu   -0.00796    0.00560   -0.02263
 12 Cu    0.00070   -0.02935    0.00311
 13 Cu   -0.01364    0.00414    0.00637
 14 Cu   -0.00368   -0.00380   -0.00021
 15 Cu   -0.00497    0.00182    0.01851
 16 Cu   -0.00600   -0.00230    0.00272
 17 Cu   -0.00890    0.00436   -0.00695
 18 Cu   -0.01341   -0.00371    0.00347
 19 Cu   -0.00224   -0.01519    0.01489
 20 Cu   -0.00714    0.00697   -0.00156
 21 Cu   -0.02802   -0.02242    0.01011
 22 Cu   -0.00550   -0.00627    0.01048
 23 Cu   -0.00030   -0.00058    0.00905
 24 Cu    0.00053    0.00106   -0.00635
 25 Cu   -0.00771   -0.00902    0.01001
 26 Cu    0.00076    0.00030    0.00425
 27 Cu    0.00609   -0.00478    0.00049
 28 Cu   -0.00511    0.00701   -0.00723
 29 Cu   -0.00447   -0.01287   -0.02623
 30 Cu    0.01897   -0.00983   -0.00001
 31 Cu    0.01698    0.00914    0.00503
 32 Cu   -0.00272    0.00763    0.01047
 33 Cu    0.00583    0.00262    0.00150
 34 Cu    0.00600    0.00914   -0.01074
 35 Cu    0.00469   -0.00122   -0.01673
 36 Cu    0.00388    0.00430    0.00226
 37 Cu    0.00500    0.00468   -0.00698
 38 Cu    0.02320    0.02122   -0.00755
 39 Cu    0.01132   -0.00608   -0.00476
 40 Cu   -0.00015    0.02393   -0.00980
 41 Cu    0.01407    0.00855    0.00227
 42 Cu    0.00477   -0.00503    0.02377
 43 Cu   -0.00567    0.00752    0.01099
 44 Cu   -0.01349   -0.00341    0.00233
 45 Cu   -0.00330    0.00170    0.00606
 46 Cu    0.00420    0.00175    0.00014
 47 Cu   -0.00484   -0.01317    0.00266
 48 Cu    0.00941   -0.00630   -0.00211
 49 Cu   -0.00851   -0.01455   -0.00035
 50 Cu   -0.00039    0.03035    0.00171
 51 Cu   -0.02856   -0.00269   -0.02224
 52 Cu    0.00131    0.00682    0.01264
 53 Cu    0.01575   -0.00511    0.00739
 54 Cl   -0.00972    0.02425    0.00394
 55 Cl    0.00770   -0.01525    0.01833
 56 Cl   -0.01628    0.02699    0.00984
 57 Cl    0.01237   -0.02738   -0.02887
 58 Cl   -0.01196    0.00489   -0.00957
 59 Cl    0.01384   -0.00762    0.00153
 60 Cl   -0.01574    0.00545   -0.00555
 61 Cl    0.01142   -0.00682    0.01043
 62 Cl    0.00115    0.02270   -0.01022
 63 Cl   -0.00183   -0.02525   -0.00293
 64 Cl   -0.03821   -0.00718   -0.01610
 65 Cl    0.03888    0.00770   -0.00022
 66 Cl    0.00611   -0.04472   -0.01476
 67 Cl   -0.00595    0.04466    0.00995

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                          Cl           
                                       
                             Cl        
             Cl       Cl               
               Cl       Cu             
           Cu     Cu     Cl            
         Clu    CCu   CCu   Cu         
                                       
        Cu    CCu   CCu    Cu          
            CCu   CCu   CCu            
                                       
          Cu    Cu    CCu    Cu        
        Cu    CCu    Cu    Cu          
                                       
            CCu   CCu   CCu            
          Cu    CCu   CCu    Cu        
                                       
         Cu   CCu   CCu    Cul         
            Cl     Cu     Cu           
             Cu       Cl               
               Cl       Cl             
        Cl                             
                                       
           Cl                          
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.959314    1.851019    9.906671    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.630378    0.518832   11.830443    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.207978    0.535646   11.815539    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.910115    1.834365   13.686205    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.585884    0.523111   15.537948    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.192331    0.530615   15.543875    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.915481    1.825051   17.418222    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.563002    0.505710   19.218395    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.148796    0.557253   19.357801    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.593265    3.148533   11.877197    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.589206    3.138488   15.536611    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.634839    3.101601   19.275271    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.182194    1.868254   10.086149    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.836250    0.542299   11.882028    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.134329    1.837973   13.699734    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.801208    0.536268   15.535423    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.142893    1.830000   17.380462    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.797211    0.525716   19.217430    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.590728    1.875784    9.989708    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.384308    4.451185    9.784515    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.210881    3.164975   11.801995    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.810377    3.182976   11.832609    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.501491    1.855156   13.680190    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.496945    4.456338   13.692206    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.194787    3.143749   15.543846    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.807310    3.141044   15.538969    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.488986    1.842635   17.412771    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.481047    4.435095   17.434522    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.308234    3.148096   19.452986    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.875462    3.131259   19.198227    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.816506    4.469729   10.041332    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.893610    7.073286   10.018882    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.549087    5.770266   11.855495    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.202618    5.757588   11.823419    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.884562    4.459042   13.697516    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.890191    7.063590   13.700123    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.557080    5.762022   15.536208    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.190294    5.745280   15.555673    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.881662    4.417053   17.403351    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.855238    7.057935   17.353994    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.508516    5.731437   19.151378    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.099720    5.724688   19.247772    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.058507    4.498833    9.962307    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.128116    7.094100   10.018435    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.776631    5.774489   11.818220    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.102185    4.461259   13.698911    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.105811    7.076671   13.697316    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.781771    5.766432   15.550059    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.098226    4.451473   17.359432    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.060391    7.081305   17.406509    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.731197    5.747939   19.332196    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.542597    7.042475    9.880699    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.499516    7.069696   13.692188    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.483429    7.064029   17.421321    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.163900    4.250364   21.061894    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.526778    3.349021    8.177121    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.186048   -0.816780   21.003014    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.507187    8.416718    8.232053    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.539790    4.557070   20.890359    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.150330    3.044223    8.347086    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.394189    0.569346    8.429491    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.297384    7.030746   20.808313    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.124855    1.762810   20.839737    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.566743    5.837162    8.395950    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.700497    5.789812    7.935714    ( 0.0000,  0.0000,  0.0000)
  65 Cl     2.990606    1.811075   21.301696    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.482357    5.353327   23.449128    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.198696    2.262294    5.794670    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:41:38 -4597.531038  -3.15
iter:   2 23:42:41 -4597.477698  -3.89  -2.83
iter:   3 23:43:46 -4597.456886c -4.77  -2.60
iter:   4 23:44:59 -4597.458541c -5.58  -3.21
iter:   5 23:46:23 -4597.458787c -5.48  -3.24
iter:   6 23:47:36 -4597.464772c -4.81  -3.34
iter:   7 23:48:50 -4597.458667c -5.54  -3.22
iter:   8 23:49:45 -4597.455975c -5.97  -3.64
iter:   9 23:50:41 -4597.458245c -6.26  -3.78
iter:  10 23:51:36 -4597.456312c -5.85  -3.62
iter:  11 23:52:32 -4597.455436c -6.49  -3.92
iter:  12 23:53:29 -4597.456022c -7.20  -4.21c
iter:  13 23:54:24 -4597.455890c -7.47c -4.38c

Converged after 13 iterations.

Dipole moment: (-41.898347, -36.496308, -0.002186) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +544.608687
Potential:     -566.856139
External:        +0.000000
XC:            -4574.044048
Entropy (-ST):   -0.895447
Local:           -0.716667
--------------------------
Free energy:   -4597.903614
Extrapolated:  -4597.455890

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.97550    1.78511
  0   345     -0.95476    1.74198
  0   346     -0.85002    1.40628
  0   347     -0.81208    1.23685

  1   344     -0.95025    1.73165
  1   345     -0.88625    1.54575
  1   346     -0.74378    0.90028
  1   347     -0.67388    0.57847


Fermi level: -0.76379

No gap

Forces in eV/Ang:
  0 Cu   -0.01647   -0.01543   -0.00583
  1 Cu    0.00160    0.00272   -0.00726
  2 Cu   -0.00695    0.00355   -0.00104
  3 Cu   -0.00490   -0.00358    0.00117
  4 Cu   -0.01148   -0.00271    0.00401
  5 Cu    0.00500   -0.00878   -0.00796
  6 Cu    0.01360    0.00045    0.01785
  7 Cu    0.01087   -0.01033   -0.00347
  8 Cu    0.00413   -0.01026   -0.00133
  9 Cu   -0.00411    0.01292    0.00233
 10 Cu    0.00002   -0.00493   -0.00014
 11 Cu   -0.00627    0.01845   -0.01542
 12 Cu    0.00315   -0.02977    0.01326
 13 Cu   -0.01479   -0.00856    0.00910
 14 Cu   -0.00299   -0.00372   -0.00413
 15 Cu   -0.01889   -0.00903    0.01689
 16 Cu    0.00073    0.00157   -0.00444
 17 Cu    0.00941   -0.00446   -0.00269
 18 Cu    0.00213   -0.01304   -0.02127
 19 Cu    0.01348   -0.00830    0.00894
 20 Cu   -0.00419    0.00136    0.00519
 21 Cu   -0.01879   -0.00425    0.00155
 22 Cu    0.00667   -0.01370    0.00359
 23 Cu    0.00330   -0.00103    0.01435
 24 Cu   -0.00257    0.00236   -0.01324
 25 Cu   -0.01199   -0.00740    0.00486
 26 Cu   -0.00236   -0.00605    0.00828
 27 Cu    0.00363   -0.00171   -0.00058
 28 Cu   -0.01395    0.01463   -0.01465
 29 Cu   -0.00599   -0.00487   -0.02372
 30 Cu    0.00851   -0.00150    0.00907
 31 Cu   -0.00739    0.00865   -0.00197
 32 Cu   -0.00230   -0.00141    0.00997
 33 Cu    0.00553    0.00637   -0.00280
 34 Cu    0.01076    0.00862   -0.00752
 35 Cu    0.01941    0.00921   -0.01527
 36 Cu    0.00273    0.00362    0.00448
 37 Cu   -0.00679    0.01212   -0.00209
 38 Cu    0.01672    0.00458    0.00177
 39 Cu    0.01310    0.00721   -0.00568
 40 Cu   -0.00373    0.03300   -0.02307
 41 Cu   -0.00467    0.00384    0.01060
 42 Cu    0.00424   -0.02361    0.00966
 43 Cu   -0.01181    0.01630   -0.00798
 44 Cu   -0.01635    0.00088   -0.01475
 45 Cu    0.00094    0.00692    0.00378
 46 Cu    0.01102    0.00422   -0.00032
 47 Cu    0.00426    0.00009   -0.00245
 48 Cu    0.00473   -0.01362    0.00005
 49 Cu    0.00075   -0.00394    0.00818
 50 Cu    0.01772    0.01937    0.00078
 51 Cu   -0.00480    0.00898   -0.00565
 52 Cu   -0.00570    0.00754    0.00674
 53 Cu    0.00620   -0.00214    0.00260
 54 Cl   -0.01772    0.01234   -0.01120
 55 Cl    0.01753   -0.01320    0.01119
 56 Cl   -0.00473    0.02999    0.00450
 57 Cl    0.00583   -0.02403    0.01471
 58 Cl   -0.00357   -0.00838   -0.00873
 59 Cl    0.00907    0.00470    0.02136
 60 Cl   -0.02685   -0.01103   -0.01697
 61 Cl    0.02735    0.01509    0.01946
 62 Cl    0.00142    0.01928   -0.01050
 63 Cl    0.00210   -0.02194    0.02124
 64 Cl   -0.03129   -0.01257   -0.03035
 65 Cl    0.02465    0.00884    0.04358
 66 Cl    0.00366   -0.04165   -0.02032
 67 Cl   -0.00177    0.04340    0.02080

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                          Cl           
                                       
                             Cl        
             Cl       Cl               
               Cl       Cu             
           Cu     Cu     Cl            
         Clu    CCu   CCu   Cu         
                                       
        Cu    CCu   CCu    Cu          
            CCu   CCu   CCu            
                                       
          Cu    Cu    CCu    Cu        
        Cu    CCu    Cu    Cu          
                                       
            CCu   CCu   CCu            
          Cu    CCu   CCu    Cu        
                                       
         Cu   CCu   CCu    Cul         
            Cl     Cu     Cu           
             Cu       Cl               
               Cl       Cl             
        Cl                             
                                       
           Cl                          
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.959489    1.844115    9.907188    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.629852    0.522183   11.831851    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.204385    0.533574   11.814633    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.910938    1.837956   13.686133    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.586918    0.523560   15.538307    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.192743    0.528794   15.542962    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.917603    1.826822   17.415910    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.565313    0.506306   19.217919    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.152374    0.563163   19.360932    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.589099    3.148913   11.876691    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.591117    3.140152   15.537662    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.636139    3.101897   19.264402    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.179157    1.866008   10.084544    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.833427    0.544038   11.882038    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.133882    1.837255   13.701608    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.802483    0.535932   15.538158    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.142428    1.827524   17.380760    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.795510    0.526050   19.215586    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.582874    1.869413    9.984655    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.386771    4.446671    9.791490    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.206246    3.164296   11.802092    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.803875    3.175651   11.834255    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.499185    1.853545   13.683470    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.495487    4.454782   13.692303    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.196231    3.145236   15.544416    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.808371    3.139768   15.541259    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.489152    1.842041   17.411655    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.485098    4.436168   17.434835    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.306204    3.152966   19.446416    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.874408    3.133138   19.198033    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.816614    4.468592   10.041348    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.895039    7.072659   10.020564    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.549658    5.772915   11.855777    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.202519    5.758430   11.824831    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.883601    4.460445   13.695381    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.889112    7.064196   13.698028    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.557558    5.762822   15.534779    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.192332    5.746619   15.553004    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.887810    4.424059   17.402253    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.857916    7.056331   17.354273    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.511088    5.734070   19.152351    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.107292    5.730074   19.251647    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.056935    4.498541    9.972527    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.125902    7.094048   10.017680    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.774522    5.772562   11.821046    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.100403    4.459717   13.698506    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.104937    7.076568   13.697825    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.781189    5.762423   15.550045    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.102473    4.451226   17.359990    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.061132    7.077779   17.405138    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.731516    5.754467   19.331357    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.538995    7.036562    9.876555    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.499193    7.071264   13.693652    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.487001    7.066196   17.422364    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.163246    4.260560   21.057744    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.528803    3.338315    8.180192    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.179082   -0.805491   21.011942    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.513957    8.406566    8.223981    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.541996    4.552103   20.884159    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.148467    3.048807    8.353576    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.393060    0.569299    8.428274    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.298739    7.030921   20.809375    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.122676    1.772576   20.832847    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.568871    5.827394    8.402693    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.683715    5.783352    7.932508    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.005774    1.816572   21.305981    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.485678    5.333334   23.452058    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.195534    2.282663    5.790856    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:56:04 -4597.485699  -3.39
iter:   2 23:57:02 -4597.471611  -4.37  -3.12
iter:   3 23:58:06 -4597.458063c -5.29  -2.87
iter:   4 23:59:08 -4597.463060c -5.96  -3.28
iter:   5 00:00:21 -4597.465908c -5.32  -3.41
iter:   6 00:01:22 -4597.466628c -5.18  -3.29
iter:   7 00:02:22 -4597.463034c -6.09  -3.53
iter:   8 00:03:25 -4597.459806c -6.01  -3.77
iter:   9 00:04:23 -4597.463815c -6.39  -3.84
iter:  10 00:05:19 -4597.461060c -6.59  -3.89
iter:  11 00:06:18 -4597.461098c -7.12  -4.25c
iter:  12 00:07:15 -4597.461016c -6.64  -4.35c
iter:  13 00:08:27 -4597.461115c -7.71c -4.50c

Converged after 13 iterations.

Dipole moment: (-42.410918, -36.573781, -0.002048) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +544.672041
Potential:     -566.906548
External:        +0.000000
XC:            -4574.066999
Entropy (-ST):   -0.895541
Local:           -0.711838
--------------------------
Free energy:   -4597.908886
Extrapolated:  -4597.461115

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.97709    1.78530
  0   345     -0.95571    1.74076
  0   346     -0.85220    1.40920
  0   347     -0.81333    1.23577

  1   344     -0.95272    1.73394
  1   345     -0.88595    1.53943
  1   346     -0.74774    0.91255
  1   347     -0.67438    0.57442


Fermi level: -0.76527

No gap

Forces in eV/Ang:
  0 Cu   -0.03653   -0.00473    0.00210
  1 Cu   -0.00504   -0.01068   -0.01191
  2 Cu    0.00239    0.00047    0.00295
  3 Cu   -0.01581   -0.01446    0.00789
  4 Cu   -0.01310    0.00118    0.00108
  5 Cu    0.00450   -0.00357   -0.00136
  6 Cu    0.00974   -0.00326    0.01571
  7 Cu    0.00939   -0.00668    0.00051
  8 Cu   -0.01103   -0.01040    0.00157
  9 Cu   -0.00322    0.01061    0.00413
 10 Cu   -0.00310   -0.00714   -0.00280
 11 Cu   -0.01159    0.02256   -0.00381
 12 Cu    0.00068   -0.02978    0.02042
 13 Cu   -0.01497   -0.01800    0.00401
 14 Cu   -0.00368    0.00013   -0.00297
 15 Cu   -0.02008   -0.01457    0.00505
 16 Cu    0.00582    0.00934   -0.01014
 17 Cu    0.02212   -0.00623    0.00084
 18 Cu    0.01475   -0.00313   -0.00907
 19 Cu    0.00706    0.00142   -0.00310
 20 Cu    0.00190   -0.00905    0.00128
 21 Cu   -0.01138    0.01026   -0.00302
 22 Cu    0.01326   -0.01401   -0.00404
 23 Cu    0.00664   -0.00158    0.01109
 24 Cu   -0.00690    0.00204   -0.01330
 25 Cu   -0.00737   -0.00506   -0.00370
 26 Cu   -0.00171   -0.00397    0.00817
 27 Cu    0.00088    0.00706   -0.00157
 28 Cu   -0.01323   -0.00436    0.00844
 29 Cu   -0.00571   -0.00181   -0.02879
 30 Cu    0.01691   -0.01500    0.00818
 31 Cu   -0.01801    0.01554   -0.00165
 32 Cu   -0.01107   -0.00728    0.01251
 33 Cu    0.00529    0.00385   -0.00483
 34 Cu    0.00539    0.00501    0.00215
 35 Cu    0.02073    0.01485   -0.00484
 36 Cu    0.00484   -0.00004    0.00131
 37 Cu   -0.01220    0.01425    0.00328
 38 Cu    0.00945   -0.00937    0.00223
 39 Cu    0.01444    0.01596   -0.00358
 40 Cu    0.00384    0.02761   -0.02055
 41 Cu   -0.01277    0.00971    0.01894
 42 Cu    0.00887   -0.02374    0.00689
 43 Cu   -0.01030    0.00312    0.00363
 44 Cu   -0.00966    0.00639   -0.01754
 45 Cu    0.00507    0.00776    0.00175
 46 Cu    0.01286   -0.00113   -0.00208
 47 Cu    0.01260    0.01346   -0.00681
 48 Cu    0.00147   -0.01266   -0.00305
 49 Cu    0.00464    0.01093    0.01057
 50 Cu    0.03441    0.01545   -0.00629
 51 Cu    0.01033    0.01165    0.00403
 52 Cu   -0.00611    0.00381   -0.00092
 53 Cu   -0.00152   -0.00187   -0.00324
 54 Cl   -0.01740    0.02366    0.00369
 55 Cl    0.00718   -0.01611    0.01216
 56 Cl   -0.01502    0.01322   -0.00214
 57 Cl    0.01047   -0.02594   -0.01584
 58 Cl   -0.01084    0.01063   -0.00828
 59 Cl    0.01273   -0.00942    0.00321
 60 Cl   -0.03923   -0.00265   -0.01957
 61 Cl    0.03639    0.00472    0.01908
 62 Cl    0.00865    0.00789   -0.01265
 63 Cl   -0.00849   -0.01011    0.01065
 64 Cl   -0.01852   -0.00959   -0.01367
 65 Cl    0.02386    0.01310    0.00111
 66 Cl    0.00292   -0.04286   -0.02436
 67 Cl   -0.00093    0.04336    0.02634

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                          Cl           
                                       
                             Cl        
             Cl       Cl               
               Cl       Cu             
           Cu     Cu     Cl            
         Clu    CCu   CCu   Cu         
                                       
        Cu    CCu   CCu    Cu          
            CCu   CCu   CCu            
                                       
          Cu    Cu    CCu    Cu        
        Cu    CCu   CCu    Cu          
                                       
            CCu   CCu   CCu            
          Cu    CCu   CCu    Cu        
                                       
         Cu   CCu   CCu    Cul         
            Cl     Cu     Cu           
             Cu       Cl               
               Cl       Cl             
        Cl                             
                                       
           Cl                          
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.959702    1.835752    9.907814    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.629216    0.526241   11.833556    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.200033    0.531063   11.813534    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.911934    1.842305   13.686045    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.588172    0.524103   15.538741    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.193243    0.526588   15.541857    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.920173    1.828967   17.413109    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.568113    0.507029   19.217343    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.156708    0.570322   19.364724    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.584052    3.149372   11.876079    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.593431    3.142167   15.538934    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.637714    3.102257   19.251237    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.175478    1.863289   10.082600    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.830007    0.546145   11.882050    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.133340    1.836387   13.703877    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.804029    0.535524   15.541471    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.141863    1.824524   17.381121    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.793449    0.526455   19.213353    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.573361    1.861696    9.978535    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.389754    4.441204    9.799939    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.200632    3.163473   11.802209    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.795999    3.166779   11.836249    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.496392    1.851593   13.687442    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.493720    4.452897   13.692421    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.197981    3.147038   15.545106    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.809656    3.138221   15.544032    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.489354    1.841322   17.410303    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.490005    4.437468   17.435214    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.303746    3.158866   19.438459    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.873133    3.135413   19.197797    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.816746    4.467215   10.041368    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.896771    7.071898   10.022601    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.550349    5.776124   11.856120    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.202398    5.759451   11.826541    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.882436    4.462145   13.692795    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.887806    7.064931   13.695490    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.558137    5.763792   15.533048    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.194801    5.748241   15.549770    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.895258    4.432546   17.400923    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.861159    7.054389   17.354611    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.514203    5.737259   19.153529    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.116463    5.736599   19.256341    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.055032    4.498188    9.984906    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.123221    7.093985   10.016764    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.771967    5.770229   11.824470    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.098243    4.457849   13.698015    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.103879    7.076444   13.698442    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.780483    5.757567   15.550027    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.107618    4.450928   17.360665    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.062030    7.073508   17.403477    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.731902    5.762374   19.330341    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.534630    7.029400    9.871536    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.498801    7.073162   13.695425    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.491328    7.068820   17.423628    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.162454    4.272911   21.052718    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.531256    3.325346    8.183913    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.170644   -0.791816   21.022757    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.522157    8.394268    8.214203    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.544668    4.546088   20.876649    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.146212    3.054361    8.361437    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.391694    0.569243    8.426800    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.300379    7.031134   20.810661    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.120036    1.784406   20.824501    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.571448    5.815562    8.410862    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.663385    5.775526    7.928623    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.024148    1.823231   21.311171    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.489700    5.309116   23.455607    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.191704    2.307335    5.786235    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:10:01 -4597.511771  -3.20
iter:   2 00:11:27 -4597.675356  -3.91  -2.86
iter:   3 00:13:04 -4597.479931c -4.64  -2.42
iter:   4 00:14:01 -4597.465822c -5.39  -3.13
iter:   5 00:14:59 -4597.467278c -5.63  -3.33
iter:   6 00:15:57 -4597.470796c -4.78  -3.31
iter:   7 00:16:59 -4597.465332c -5.82  -3.35
iter:   8 00:18:04 -4597.461754c -5.61  -3.55
iter:   9 00:19:03 -4597.463719c -6.05  -3.69
iter:  10 00:20:02 -4597.462151c -6.54  -3.99
iter:  11 00:21:02 -4597.463273c -6.65  -3.96
iter:  12 00:22:00 -4597.462997c -6.59  -4.17c
iter:  13 00:22:59 -4597.463139c -6.80  -4.18c
iter:  14 00:24:01 -4597.463019c -8.01c -4.41c

Converged after 14 iterations.

Dipole moment: (-43.018719, -36.662651, -0.003129) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +544.726786
Potential:     -566.937501
External:        +0.000000
XC:            -4574.094371
Entropy (-ST):   -0.895934
Local:           -0.709966
--------------------------
Free energy:   -4597.910985
Extrapolated:  -4597.463019

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.97909    1.78573
  0   345     -0.95647    1.73846
  0   346     -0.85499    1.41337
  0   347     -0.81490    1.23476

  1   344     -0.95550    1.73624
  1   345     -0.88562    1.53191
  1   346     -0.75270    0.92835
  1   347     -0.67482    0.56896


Fermi level: -0.76705

No gap

Forces in eV/Ang:
  0 Cu   -0.06309    0.01080    0.00826
  1 Cu   -0.01255   -0.02828   -0.01820
  2 Cu    0.01622   -0.00019    0.01141
  3 Cu   -0.02699   -0.02952    0.01567
  4 Cu   -0.01572    0.00353   -0.00091
  5 Cu    0.00482    0.00285    0.00611
  6 Cu    0.00609   -0.00791    0.01806
  7 Cu    0.00725   -0.00113    0.00492
  8 Cu   -0.02879   -0.01406    0.00221
  9 Cu    0.00280    0.00834    0.00740
 10 Cu   -0.00762   -0.01064   -0.00300
 11 Cu   -0.01874    0.03083    0.01266
 12 Cu    0.00154   -0.02902    0.03268
 13 Cu   -0.01250   -0.03075    0.00131
 14 Cu   -0.00533    0.00434   -0.00373
 15 Cu   -0.02522   -0.02149   -0.00798
 16 Cu    0.01033    0.01975   -0.01711
 17 Cu    0.03755   -0.00792    0.00469
 18 Cu    0.03618    0.01482    0.00179
 19 Cu    0.00123    0.01732   -0.02459
 20 Cu    0.01283   -0.01830   -0.00005
 21 Cu    0.00154    0.03340   -0.00910
 22 Cu    0.02157   -0.01357   -0.01267
 23 Cu    0.00944   -0.00202    0.00973
 24 Cu   -0.01054    0.00166   -0.01397
 25 Cu   -0.00663   -0.00169   -0.01242
 26 Cu   -0.00244   -0.00172    0.01047
 27 Cu   -0.00625    0.01421   -0.00485
 28 Cu   -0.01400   -0.02892    0.03869
 29 Cu   -0.00711   -0.00045   -0.03630
 30 Cu    0.02799   -0.02749    0.00916
 31 Cu   -0.03063    0.02256   -0.00291
 32 Cu   -0.01864   -0.01623    0.01651
 33 Cu    0.00583    0.00103   -0.00796
 34 Cu    0.00386    0.00056    0.01350
 35 Cu    0.02562    0.02144    0.00785
 36 Cu    0.00754   -0.00432    0.00145
 37 Cu   -0.01918    0.01581    0.01098
 38 Cu   -0.00318   -0.03185    0.00462
 39 Cu    0.01313    0.02765   -0.00263
 40 Cu    0.00906    0.02118   -0.02325
 41 Cu   -0.02923    0.00859    0.02752
 42 Cu    0.01585   -0.02855   -0.00325
 43 Cu   -0.00797   -0.01194    0.01403
 44 Cu   -0.00366    0.01338   -0.02345
 45 Cu    0.01009    0.01022   -0.00071
 46 Cu    0.01530   -0.00525   -0.00302
 47 Cu    0.02117    0.03106   -0.01073
 48 Cu   -0.00709   -0.01199   -0.00687
 49 Cu    0.00929    0.03042    0.01488
 50 Cu    0.05742    0.00626   -0.01233
 51 Cu    0.02785    0.01807    0.01471
 52 Cu   -0.00713   -0.00104   -0.00825
 53 Cu   -0.01368   -0.00381   -0.01272
 54 Cl   -0.01846    0.03295    0.01414
 55 Cl   -0.00106   -0.01719    0.01556
 56 Cl   -0.01903    0.00092   -0.00959
 57 Cl    0.00966   -0.02881   -0.03188
 58 Cl   -0.00847    0.01969   -0.00473
 59 Cl    0.00871   -0.01476   -0.01108
 60 Cl   -0.04778    0.00160   -0.02108
 61 Cl    0.04374   -0.00003    0.01984
 62 Cl    0.01093   -0.00232   -0.00529
 63 Cl   -0.01046   -0.00077   -0.00310
 64 Cl   -0.00785   -0.00372    0.00309
 65 Cl    0.02068    0.01323   -0.03047
 66 Cl    0.00165   -0.04464   -0.03389
 67 Cl    0.00036    0.04461    0.03554

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                          Cl           
                                       
                             Cl        
             Cl       Cl               
               Cl       Cu             
           Cu     Cu     Cl            
         Clu    CCu   CCu   Cu         
                                       
        Cu    CCu   CCu    Cu          
            CCu   CCu   CCu            
                                       
          Cu    Cu    CCu    Cu        
        Cu    CCu    Cu    Cu          
                                       
            CCu   CCu   CCu            
          Cu    CCu   CCu    Cu        
                                       
         Cu   CCu   CCu    Cul         
            Cl     Cu     Cu           
             Cu       Cl               
               Cl       Cl             
        Cl                             
                                       
           Cl                          
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.951299    1.831733    9.907838    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.627798    0.525039   11.831806    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.199391    0.530162   11.812677    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.909183    1.841155   13.686530    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.585997    0.524912   15.539200    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.193028    0.526214   15.541825    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.921316    1.829154   17.416313    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.568890    0.506915   19.219688    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.156215    0.570076   19.365573    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.581191    3.151099   11.875443    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.593534    3.141430   15.538983    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.636320    3.105860   19.251891    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.170875    1.857625   10.086062    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.826327    0.543328   11.880730    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.131549    1.836407   13.702769    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.801833    0.533858   15.543511    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.142613    1.825838   17.382316    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.795204    0.526834   19.215052    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.569958    1.860340    9.973336    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.390350    4.438972    9.800827    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.198853    3.161354   11.801435    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.791638    3.167266   11.834334    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.497086    1.849433   13.687429    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.494685    4.452414   13.693689    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.196999    3.147579   15.543705    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.809070    3.137293   15.544365    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.488768    1.841776   17.411939    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.492119    4.439481   17.435947    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.302272    3.160415   19.438686    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.871617    3.136665   19.196605    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.819823    4.463727   10.039564    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.895615    7.072766   10.020892    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.548882    5.775189   11.855187    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.203404    5.759036   11.825357    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.882821    4.463076   13.692492    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.890136    7.066789   13.693738    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.560186    5.763854   15.534064    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.194162    5.750416   15.549922    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.899252    4.432137   17.402840    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.864780    7.056909   17.356009    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.519385    5.742531   19.150465    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.120133    5.739275   19.263288    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.056049    4.494549    9.984526    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.122418    7.093412   10.014953    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.771040    5.770538   11.821106    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.098512    4.458753   13.697962    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.106053    7.075756   13.698101    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.782807    5.758558   15.549859    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.110170    4.448897   17.361418    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.063278    7.074778   17.404881    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.740025    5.767885   19.329717    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.535018    7.030053    9.871408    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.498815    7.073563   13.695410    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.492174    7.069479   17.424448    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.163362    4.284701   21.053977    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.529019    3.314545    8.184834    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.162495   -0.785188   21.029323    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.529540    8.385555    8.205237    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.543489    4.546292   20.876309    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.147770    3.054307    8.360992    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.387282    0.569997    8.423303    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.304498    7.030586   20.814038    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.118992    1.789764   20.823305    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.572591    5.809785    8.411832    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.649646    5.770615    7.931027    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.037916    1.828494   21.308027    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.492676    5.291649   23.459007    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.189044    2.325029    5.782763    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:26:00 -4597.473486  -3.54
iter:   2 00:27:29 -4597.604367  -4.00  -2.92
iter:   3 00:28:31 -4597.492775c -4.77  -2.78
iter:   4 00:29:35 -4597.484136c -5.87  -3.16
iter:   5 00:30:35 -4597.472868c -5.60  -3.27
iter:   6 00:31:35 -4597.468362c -5.31  -3.41
iter:   7 00:33:10 -4597.473271c -5.97  -3.26
iter:   8 00:34:24 -4597.467969c -5.78  -3.50
iter:   9 00:35:23 -4597.469261c -6.27  -3.80
iter:  10 00:36:24 -4597.469150c -7.20  -3.99
iter:  11 00:37:23 -4597.469125c -6.20  -3.99
iter:  12 00:38:23 -4597.468964c -7.06  -4.30c
iter:  13 00:39:19 -4597.469140c -7.17  -4.33c
iter:  14 00:40:17 -4597.469083c -8.80c -4.52c

Converged after 14 iterations.

Dipole moment: (-43.041819, -36.788619, -0.001577) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +544.719587
Potential:     -566.992143
External:        +0.000000
XC:            -4574.043404
Entropy (-ST):   -0.894941
Local:           -0.705653
--------------------------
Free energy:   -4597.916553
Extrapolated:  -4597.469083

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.97899    1.78650
  0   345     -0.95556    1.73752
  0   346     -0.85516    1.41613
  0   347     -0.81382    1.23204

  1   344     -0.95596    1.73844
  1   345     -0.88319    1.52497
  1   346     -0.75517    0.94314
  1   347     -0.67533    0.57306


Fermi level: -0.76655

No gap

Forces in eV/Ang:
  0 Cu   -0.03919    0.00946    0.01583
  1 Cu   -0.00815   -0.02342   -0.00345
  2 Cu    0.01046    0.00579    0.00874
  3 Cu   -0.01455   -0.02107    0.00564
  4 Cu   -0.00322    0.00523   -0.00037
  5 Cu    0.00019    0.00744    0.00720
  6 Cu   -0.00063   -0.00431    0.00210
  7 Cu    0.01067    0.01343   -0.00871
  8 Cu   -0.02098   -0.01292    0.00325
  9 Cu    0.00803   -0.00162    0.01220
 10 Cu   -0.00490   -0.00450    0.00111
 11 Cu   -0.01780    0.01986   -0.00119
 12 Cu   -0.00502   -0.00593    0.01290
 13 Cu   -0.00609   -0.01722    0.00800
 14 Cu   -0.00783    0.00524   -0.00501
 15 Cu   -0.01245   -0.01217   -0.01098
 16 Cu    0.00774    0.01146   -0.02087
 17 Cu    0.02726   -0.00155    0.00258
 18 Cu    0.01491    0.00216   -0.00947
 19 Cu    0.00626    0.01259   -0.00444
 20 Cu    0.00787   -0.01949    0.00519
 21 Cu    0.00718    0.02348   -0.00094
 22 Cu    0.00649   -0.00469   -0.01223
 23 Cu    0.00265    0.00036    0.00102
 24 Cu   -0.00236   -0.00072   -0.00387
 25 Cu   -0.00490    0.00154   -0.00880
 26 Cu   -0.00081    0.00269    0.00139
 27 Cu   -0.00868    0.01626   -0.00391
 28 Cu   -0.00576   -0.00962    0.00506
 29 Cu   -0.01934    0.01634   -0.00858
 30 Cu    0.01648   -0.00869    0.02191
 31 Cu   -0.02692    0.00068   -0.00093
 32 Cu   -0.00310   -0.01609    0.01230
 33 Cu   -0.00499   -0.00499   -0.00418
 34 Cu    0.00385   -0.00194    0.00547
 35 Cu    0.01196    0.01133    0.00873
 36 Cu    0.00662   -0.00505    0.00435
 37 Cu   -0.00468    0.00610    0.01087
 38 Cu   -0.00369   -0.02082   -0.00080
 39 Cu    0.00689    0.01577   -0.00892
 40 Cu    0.00714    0.00577   -0.01127
 41 Cu   -0.01367   -0.00553    0.00734
 42 Cu    0.01762   -0.02037    0.00629
 43 Cu   -0.01166   -0.01305    0.01084
 44 Cu    0.00042    0.00586   -0.00405
 45 Cu    0.00354    0.00346   -0.00325
 46 Cu    0.00172   -0.00659   -0.00029
 47 Cu    0.01277    0.02264   -0.00502
 48 Cu   -0.00779    0.00492   -0.01442
 49 Cu    0.00901    0.02516    0.00368
 50 Cu    0.03662   -0.01337   -0.01245
 51 Cu    0.02306    0.01388    0.00126
 52 Cu   -0.00042   -0.00572   -0.00907
 53 Cu   -0.01131   -0.00509   -0.01131
 54 Cl   -0.00384    0.01919   -0.02852
 55 Cl    0.00428   -0.02853   -0.00118
 56 Cl    0.00994    0.01496    0.02463
 57 Cl   -0.00763   -0.01069   -0.00721
 58 Cl   -0.00675    0.02734    0.01179
 59 Cl    0.00321   -0.02775   -0.00610
 60 Cl   -0.03762   -0.00629   -0.01922
 61 Cl    0.03893    0.01074    0.01755
 62 Cl   -0.00100    0.00930    0.01114
 63 Cl    0.00343   -0.00907   -0.00360
 64 Cl    0.00132    0.03061   -0.01743
 65 Cl    0.00086   -0.03268    0.02063
 66 Cl   -0.00000   -0.03982   -0.02959
 67 Cl    0.00372    0.04311    0.03655

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                          Cl           
                                       
                             Cl        
             Cl       Cl               
               Cl       Cu             
           Cu     Cu     Cl            
         Clu    CCu   CCu   Cu         
                                       
        Cu    CCu   CCu    Cu          
            CCu   CCu   CCu            
                                       
          Cu    Cu    CCu    Cu        
        Cu    CCu    Cu    Cu          
                                       
            CCu   CCu   CCu            
          Cu    CCu   CCu    Cu        
                                       
         Cu   CCu   CCu    Cul         
            Cl     Cu     Cu           
             Cu       Cl               
               Cl       Cl             
        Cl                             
                                       
           Cl                          
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.942689    1.827614    9.907862    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.626345    0.523808   11.830012    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.198732    0.529239   11.811798    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.906365    1.839978   13.687027    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.583768    0.525742   15.539671    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.192809    0.525830   15.541792    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.922488    1.829346   17.419597    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.569687    0.506798   19.222091    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.155710    0.569824   19.366442    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.578260    3.152869   11.874791    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.593639    3.140674   15.539033    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.634892    3.109553   19.252561    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.166160    1.851822   10.089609    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.822557    0.540442   11.879379    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.129713    1.836428   13.701634    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.799584    0.532150   15.545601    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.143382    1.827185   17.383541    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.797002    0.527222   19.216793    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.566470    1.858950    9.968009    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.390961    4.436686    9.801737    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.197031    3.159183   11.800641    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.787170    3.167764   11.832371    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.497796    1.847219   13.687415    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.495673    4.451920   13.694988    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.195993    3.148134   15.542269    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.808470    3.136342   15.544707    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.488169    1.842242   17.413614    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.494286    4.441544   17.436697    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.300761    3.162004   19.438919    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.870064    3.137948   19.195384    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.822975    4.460152   10.037714    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.894431    7.073656   10.019141    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.547378    5.774232   11.854231    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.204435    5.758611   11.824143    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.883216    4.464030   13.692183    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.892523    7.068693   13.691944    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.562285    5.763917   15.535105    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.193507    5.752644   15.550078    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.903344    4.431718   17.404804    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.868490    7.059492   17.357442    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.524695    5.747934   19.147325    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.123892    5.742017   19.270406    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.057091    4.490820    9.984137    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.121595    7.092824   10.013098    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.770090    5.770855   11.817660    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.098786    4.459678   13.697908    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.108281    7.075050   13.697751    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.785189    5.759573   15.549686    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.112784    4.446815   17.362189    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.064556    7.076079   17.406319    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.748347    5.773531   19.329077    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.535416    7.030722    9.871278    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.498829    7.073974   13.695394    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.493041    7.070153   17.425288    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.164293    4.296781   21.055266    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.526727    3.303478    8.185778    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.154144   -0.778397   21.036051    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.537105    8.376628    8.196050    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.542281    4.546502   20.875961    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.149368    3.054251    8.360537    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.382762    0.570770    8.419720    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.308719    7.030024   20.817497    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.117922    1.795253   20.822079    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.573762    5.803866    8.412827    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.635568    5.765583    7.933489    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.052023    1.833886   21.304805    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.495725    5.273751   23.462491    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.186319    2.343158    5.779205    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:41:51 -4597.486748  -3.51
iter:   2 00:42:50 -4597.689650  -3.84  -2.85
iter:   3 00:44:03 -4597.515626c -4.42  -2.63
iter:   4 00:45:04 -4597.494133c -5.58  -3.01
iter:   5 00:46:09 -4597.482583c -5.62  -3.20
iter:   6 00:47:07 -4597.475654c -5.20  -3.31
iter:   7 00:48:25 -4597.477095c -6.13  -3.19
iter:   8 00:49:51 -4597.470978c -5.58  -3.55
iter:   9 00:51:28 -4597.472886c -5.96  -3.72
iter:  10 00:52:47 -4597.472993c -6.92  -3.97
iter:  11 00:53:59 -4597.472501c -6.42  -3.95
iter:  12 00:54:57 -4597.473957c -6.19  -3.84
iter:  13 00:55:54 -4597.473049c -6.57  -3.65
iter:  14 00:56:53 -4597.472670c -7.66c -4.35c

Converged after 14 iterations.

Dipole moment: (-43.050632, -36.917435, 0.000703) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +544.419265
Potential:     -566.765415
External:        +0.000000
XC:            -4573.973699
Entropy (-ST):   -0.894074
Local:           -0.705784
--------------------------
Free energy:   -4597.919707
Extrapolated:  -4597.472670

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.97908    1.78748
  0   345     -0.95453    1.73616
  0   346     -0.85553    1.41943
  0   347     -0.81290    1.22968

  1   344     -0.95632    1.74022
  1   345     -0.88075    1.51766
  1   346     -0.75785    0.95864
  1   347     -0.67597    0.57744


Fermi level: -0.76613

No gap

Forces in eV/Ang:
  0 Cu   -0.02322    0.01278    0.02520
  1 Cu   -0.00409   -0.02124    0.00981
  2 Cu    0.00652    0.00779    0.00742
  3 Cu   -0.00635   -0.01664   -0.00271
  4 Cu    0.00631    0.00648   -0.00091
  5 Cu   -0.00412    0.01115    0.00889
  6 Cu   -0.01002   -0.00405   -0.01069
  7 Cu    0.00977    0.02722   -0.01747
  8 Cu   -0.01338   -0.01209    0.00562
  9 Cu    0.01289   -0.01316    0.01468
 10 Cu   -0.00437    0.00004    0.00267
 11 Cu   -0.01816    0.00999   -0.00697
 12 Cu   -0.01074    0.01568   -0.00275
 13 Cu    0.00180   -0.00688    0.01166
 14 Cu   -0.00985    0.00490   -0.00664
 15 Cu    0.00077   -0.00469   -0.01651
 16 Cu    0.00518    0.00313   -0.02230
 17 Cu    0.02028    0.00389    0.00181
 18 Cu    0.00068   -0.00805   -0.01841
 19 Cu    0.01255    0.01193    0.00757
 20 Cu    0.00599   -0.02025    0.00774
 21 Cu    0.01647    0.01617    0.00395
 22 Cu   -0.00520    0.00140   -0.01285
 23 Cu   -0.00159    0.00434   -0.00809
 24 Cu    0.00290   -0.00480    0.00470
 25 Cu   -0.00082    0.00381   -0.00756
 26 Cu    0.00104    0.00452   -0.00514
 27 Cu   -0.01207    0.01720   -0.00252
 28 Cu   -0.00080    0.00356   -0.01797
 29 Cu   -0.02775    0.03008    0.01927
 30 Cu    0.00477    0.00738    0.02967
 31 Cu   -0.02556   -0.01802    0.00015
 32 Cu    0.00959   -0.01438    0.00623
 33 Cu   -0.01326   -0.00854   -0.00310
 34 Cu    0.00133   -0.00421    0.00120
 35 Cu   -0.00194    0.00348    0.01194
 36 Cu    0.00606   -0.00453    0.00579
 37 Cu    0.00662   -0.00029    0.00988
 38 Cu   -0.00862   -0.01224   -0.00314
 39 Cu   -0.00051    0.00784   -0.01240
 40 Cu    0.00615   -0.00912   -0.00040
 41 Cu   -0.00494   -0.01761   -0.00906
 42 Cu    0.01991   -0.01310    0.00931
 43 Cu   -0.01159   -0.01579    0.00697
 44 Cu    0.00750    0.00209    0.01110
 45 Cu   -0.00045   -0.00212   -0.00508
 46 Cu   -0.00876   -0.00774    0.00123
 47 Cu    0.00747    0.01873   -0.00081
 48 Cu   -0.00876    0.02144   -0.02019
 49 Cu    0.00846    0.02303   -0.00631
 50 Cu    0.02175   -0.03342   -0.01342
 51 Cu    0.01757    0.01007   -0.00973
 52 Cu    0.00530   -0.00912   -0.01158
 53 Cu   -0.01020   -0.00339   -0.01047
 54 Cl    0.00867    0.00390   -0.04777
 55 Cl    0.00468   -0.03157   -0.01513
 56 Cl    0.02097    0.02556    0.04295
 57 Cl   -0.01146   -0.00127    0.00409
 58 Cl   -0.00091    0.02312    0.01825
 59 Cl   -0.00551   -0.02616   -0.00291
 60 Cl   -0.02868   -0.01283   -0.01459
 61 Cl    0.03198    0.01743    0.01126
 62 Cl   -0.01004    0.01746    0.01536
 63 Cl    0.01122   -0.01332   -0.00162
 64 Cl    0.00871    0.04653   -0.02617
 65 Cl   -0.01145   -0.05613    0.04429
 66 Cl   -0.00244   -0.04141   -0.03195
 67 Cl    0.00698    0.04506    0.04271

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                          Cl           
                                       
                             Cl        
             Cl       Cl               
               Cl       Cu             
            Cu    Cu     Cl            
         Clu    CCu   CCu   Cu         
                                       
        Cu    CCu   CCu    Cu          
            CCu   CCu   CCu            
                                       
          Cu    CCu   CCu    Cu        
        Cu    CCu    Cu    Cu          
                                       
            CCu   CCu   CCu            
          Cu    CCu   CCu    Cu        
                                       
         Cu   CCu   CCu    Cul         
            Cl     Cu    Cu            
             Cu       Cl               
               Cl       Cl             
        Cl                             
                                       
           Cl                          
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.932272    1.823945    9.910845    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.624811    0.521181   11.829552    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.197483    0.529650   11.812730    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.903275    1.837198   13.688611    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.582751    0.527370   15.539694    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.192556    0.525995   15.541564    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.924830    1.829437   17.419454    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.572700    0.509790   19.220537    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.154664    0.569968   19.371472    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.576972    3.153061   11.877963    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.593971    3.140304   15.538780    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.629842    3.114616   19.245980    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.162479    1.846258   10.092165    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.818445    0.536860   11.881433    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.127263    1.836881   13.701168    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.796865    0.529030   15.546045    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.144231    1.828144   17.379963    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.802371    0.527192   19.217129    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.563476    1.853981    9.960731    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.394533    4.435961    9.804520    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.195895    3.154473   11.801897    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.782884    3.167746   11.833390    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.498041    1.844212   13.687433    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.495958    4.451702   13.696472    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.195721    3.148335   15.540229    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.807142    3.135191   15.544153    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.487934    1.842775   17.414218    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.495087    4.445816   17.435917    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.297129    3.163318   19.436730    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.864657    3.141294   19.192299    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.828274    4.457169   10.041262    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.889559    7.074308   10.018769    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.546860    5.772737   11.856857    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.204021    5.757768   11.823391    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.884236    4.465080   13.692100    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.895261    7.071904   13.691382    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.564651    5.763582   15.535388    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.193440    5.755670   15.549962    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.907869    4.432256   17.403997    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.872615    7.062705   17.355476    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.528764    5.753523   19.144478    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.126833    5.745881   19.276850    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.061670    4.485525    9.991257    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.118203    7.090294   10.014237    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.767794    5.771123   11.817760    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.098463    4.460073   13.697862    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.109196    7.073402   13.697893    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.787845    5.762309   15.548125    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.114166    4.447138   17.358810    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.066319    7.078823   17.406736    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.758463    5.777110   19.326114    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.536608    7.031079    9.866702    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.498884    7.074020   13.695292    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.494228    7.069865   17.423996    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.161747    4.309330   21.049024    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.528793    3.289915    8.189153    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.148640   -0.767384   21.046860    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.542580    8.365182    8.187178    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.541841    4.547828   20.874891    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.149839    3.052911    8.362442    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.371440    0.567919    8.414063    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.319949    7.033455   20.823248    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.117350    1.806241   20.818620    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.574442    5.792769    8.417253    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.622240    5.765560    7.927031    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.065344    1.833425   21.311371    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.497942    5.247046   23.456074    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.185028    2.370586    5.786351    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:58:42 -4597.588771  -3.29
iter:   2 00:59:44 -4597.715400  -3.72  -2.75
iter:   3 01:00:41 -4597.478686c -4.54  -2.37
iter:   4 01:01:36 -4597.484108c -5.48  -3.15
iter:   5 01:02:34 -4597.481124c -5.56  -3.29
iter:   6 01:03:30 -4597.494256c -5.13  -3.28
iter:   7 01:04:31 -4597.488303c -5.55  -3.12
iter:   8 01:05:33 -4597.480185c -5.65  -3.35
iter:   9 01:06:43 -4597.479085c -6.46  -3.80
iter:  10 01:07:52 -4597.479780c -6.46  -3.74
iter:  11 01:08:54 -4597.479810c -6.69  -3.81
iter:  12 01:09:51 -4597.479965c -7.08  -4.19c
iter:  13 01:11:07 -4597.479741c -6.82  -4.27c
iter:  14 01:12:08 -4597.479903c -7.64c -4.43c

Converged after 14 iterations.

Dipole moment: (-42.904092, -37.077362, -0.001955) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +543.429268
Potential:     -565.929090
External:        +0.000000
XC:            -4573.812947
Entropy (-ST):   -0.891661
Local:           -0.721304
--------------------------
Free energy:   -4597.925733
Extrapolated:  -4597.479903

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.98145    1.79001
  0   345     -0.95412    1.73282
  0   346     -0.85681    1.42045
  0   347     -0.81370    1.22859

  1   344     -0.95775    1.74111
  1   345     -0.87902    1.50744
  1   346     -0.76187    0.97353
  1   347     -0.67551    0.57134


Fermi level: -0.76716

No gap

Forces in eV/Ang:
  0 Cu   -0.01037    0.01044    0.02346
  1 Cu   -0.00428   -0.01724    0.00958
  2 Cu    0.00242    0.00036   -0.00486
  3 Cu    0.00245   -0.00136   -0.00697
  4 Cu    0.01225    0.00544   -0.00454
  5 Cu   -0.00527    0.01431    0.01045
  6 Cu   -0.01414   -0.00068   -0.00606
  7 Cu    0.01145    0.01428    0.01171
  8 Cu    0.00087   -0.01140    0.01789
  9 Cu    0.00909   -0.02597    0.00830
 10 Cu   -0.00280    0.00843   -0.00323
 11 Cu   -0.00584    0.01427    0.00978
 12 Cu   -0.01911    0.02811   -0.00039
 13 Cu    0.00673    0.00860   -0.00558
 14 Cu   -0.00975    0.00594   -0.00352
 15 Cu    0.01037    0.01155   -0.01709
 16 Cu   -0.00675    0.00699   -0.00490
 17 Cu    0.00583    0.01654    0.00550
 18 Cu   -0.01394   -0.00156   -0.01656
 19 Cu    0.02130    0.02244   -0.01949
 20 Cu    0.00895   -0.01143    0.00405
 21 Cu    0.01923    0.00166   -0.00641
 22 Cu   -0.01650    0.01536   -0.00694
 23 Cu   -0.00681    0.00306   -0.00911
 24 Cu    0.00690   -0.00175    0.00882
 25 Cu   -0.00003    0.01168   -0.00488
 26 Cu    0.00155    0.00860   -0.00359
 27 Cu   -0.01017    0.00870   -0.00533
 28 Cu   -0.01432   -0.01362    0.01078
 29 Cu   -0.01431    0.01698    0.01944
 30 Cu    0.00202    0.00451    0.00878
 31 Cu   -0.01305   -0.02972   -0.00289
 32 Cu    0.01482   -0.00951   -0.00300
 33 Cu   -0.00759   -0.00999   -0.00059
 34 Cu    0.00201   -0.01017    0.00682
 35 Cu   -0.01258   -0.01372    0.01460
 36 Cu    0.00713   -0.00697    0.00301
 37 Cu    0.01622   -0.01526    0.00315
 38 Cu   -0.01525   -0.00363    0.00542
 39 Cu   -0.00558   -0.00549    0.00574
 40 Cu    0.01273   -0.02204    0.00497
 41 Cu    0.01291   -0.00474    0.00651
 42 Cu    0.00837   -0.01448   -0.00896
 43 Cu   -0.00740   -0.01515   -0.00766
 44 Cu    0.01160   -0.00020    0.00865
 45 Cu   -0.00173   -0.00798    0.00390
 46 Cu   -0.01361   -0.00777    0.00364
 47 Cu   -0.00008    0.00324    0.00504
 48 Cu   -0.00749    0.02824   -0.01072
 49 Cu    0.00569    0.01906   -0.00461
 50 Cu    0.01129   -0.01883   -0.01644
 51 Cu    0.00082    0.00466   -0.02327
 52 Cu    0.00692   -0.01391   -0.01020
 53 Cu   -0.00358    0.00285    0.00747
 54 Cl    0.00712    0.00050   -0.02601
 55 Cl    0.00347   -0.01215    0.00961
 56 Cl    0.00563    0.01585   -0.01821
 57 Cl   -0.00411   -0.00120    0.01954
 58 Cl    0.00993   -0.00643   -0.00953
 59 Cl   -0.01737    0.00523    0.01075
 60 Cl   -0.01061   -0.00811    0.00819
 61 Cl    0.01459    0.00546   -0.01825
 62 Cl   -0.00942    0.02076   -0.00118
 63 Cl    0.00949   -0.01673    0.00504
 64 Cl    0.00907    0.00258    0.02145
 65 Cl   -0.00883   -0.00323   -0.00864
 66 Cl   -0.00415   -0.04324   -0.03357
 67 Cl    0.00448    0.04267    0.03276

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                          Cl           
                                       
                             Cl        
             Cl       Cl               
               Cl Cu    Cu             
            Cu           Cl            
         Clu    CCu   CCu   Cu         
                                       
        Cu    CCu    Cu    Cu          
            CCu   CCu   CCu            
                                       
          Cu    CCu   CCu    Cu        
        Cu    CCu   CCu    Cu          
                                       
            CCu   CCu   CCu            
          Cu    Cu    CCu    Cu        
                                       
         Cu   CCu   CCu    Cul         
            Cl           Cu            
             Cu    Cu Cl               
               Cl       Cl             
        Cl                             
                                       
           Cl                          
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.910458    1.813109    9.921157    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.619810    0.516298   11.830415    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.193918    0.527308   11.812673    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.898077    1.835179   13.690465    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.583280    0.531274   15.539186    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.191869    0.526907   15.542369    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.927813    1.830603   17.417950    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.581312    0.516571   19.220813    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.155603    0.571295   19.381413    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.571866    3.150117   11.883428    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.595484    3.142198   15.538628    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.622325    3.125962   19.228476    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.149819    1.838846   10.098433    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.810078    0.533201   11.882580    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.121139    1.837981   13.701479    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.794584    0.525220   15.545857    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.143949    1.830047   17.374645    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.810690    0.529730   19.216512    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.549314    1.841546    9.942929    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.404375    4.432722    9.812809    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.191820    3.144102   11.804215    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.772972    3.163219   11.834118    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.494605    1.840236   13.688805    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.494436    4.449954   13.697533    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.197174    3.150168   15.538663    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.806353    3.134206   15.543965    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.487897    1.844672   17.413882    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.498529    4.455249   17.433888    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.287528    3.167880   19.429301    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.854182    3.149858   19.187366    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.838171    4.449818   10.047232    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.881199    7.071742   10.019435    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.547946    5.770528   11.860789    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.202940    5.755589   11.823549    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.884804    4.466201   13.692130    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.897411    7.075754   13.691602    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.570495    5.762538   15.534951    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.196975    5.759556   15.548251    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.918146    4.436923   17.403657    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.881093    7.066244   17.354755    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.541248    5.761536   19.138449    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.141012    5.757141   19.293209    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.068316    4.473887   10.009481    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.109742    7.083460   10.014300    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.764677    5.770593   11.819781    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.096660    4.458433   13.697955    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.108564    7.069257   13.698862    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.792626    5.764290   15.546285    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.119336    4.450769   17.352973    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.071751    7.084010   17.406380    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.780205    5.788139   19.315701    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.535942    7.029558    9.856550    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.499463    7.073297   13.694482    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.497776    7.072527   17.424152    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.160434    4.344193   21.035420    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.530321    3.253328    8.199944    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.128932   -0.737060   21.068239    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.561621    8.334971    8.165674    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.544962    4.542888   20.865083    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.145981    3.057816    8.372637    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.350413    0.565207    8.406864    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.341101    7.036679   20.829248    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.113263    1.835183   20.805537    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.578719    5.764079    8.431252    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.583204    5.757219    7.925516    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.103680    1.841068   21.314524    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.505487    5.175432   23.443796    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.179080    2.443546    5.798513    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:13:47 -4597.559128  -2.63
iter:   2 01:15:08 -4597.501014  -3.78  -2.83
iter:   3 01:16:08 -4597.498373c -4.79  -2.75
iter:   4 01:17:17 -4597.504909c -4.77  -2.93
iter:   5 01:18:17 -4597.505036c -5.09  -3.07
iter:   6 01:19:15 -4597.501620c -4.90  -3.17
iter:   7 01:20:13 -4597.494847c -5.31  -3.31
iter:   8 01:21:10 -4597.493646c -5.69  -3.34
iter:   9 01:22:11 -4597.493007c -5.59  -3.39
iter:  10 01:23:35 -4597.492361c -6.05  -3.68
iter:  11 01:24:46 -4597.492019c -6.31  -3.68
iter:  12 01:25:56 -4597.491680c -6.13  -3.88
iter:  13 01:27:05 -4597.492132c -6.42  -3.92
iter:  14 01:28:09 -4597.491697c -7.37  -4.04c
iter:  15 01:29:08 -4597.491697c -6.33  -4.40c
iter:  16 01:30:07 -4597.491562c -7.76c -4.54c

Converged after 16 iterations.

Dipole moment: (-43.186655, -37.424820, -0.004343) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +543.714295
Potential:     -566.171907
External:        +0.000000
XC:            -4573.887341
Entropy (-ST):   -0.884716
Local:           -0.704251
--------------------------
Free energy:   -4597.933919
Extrapolated:  -4597.491562

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.98186    1.79520
  0   345     -0.94839    1.72498
  0   346     -0.85640    1.42853
  0   347     -0.80983    1.22154

  1   344     -0.95616    1.74289
  1   345     -0.86955    1.48065
  1   346     -0.76827    1.01743
  1   347     -0.66899    0.55461


Fermi level: -0.76478

No gap

Forces in eV/Ang:
  0 Cu   -0.00140    0.00606    0.03296
  1 Cu   -0.00540   -0.01549    0.01161
  2 Cu   -0.00642   -0.01210   -0.01347
  3 Cu    0.01042   -0.00097   -0.01038
  4 Cu    0.01140   -0.00387   -0.00659
  5 Cu   -0.00466    0.00915    0.00425
  6 Cu   -0.02181    0.00051   -0.00493
  7 Cu   -0.00336    0.01955    0.00989
  8 Cu    0.01887   -0.01099    0.00709
  9 Cu    0.01609   -0.03466    0.00456
 10 Cu   -0.00202    0.00559   -0.00232
 11 Cu   -0.00673   -0.00179    0.01038
 12 Cu   -0.01685    0.01925   -0.00454
 13 Cu    0.00637    0.00875   -0.01346
 14 Cu   -0.00418   -0.00511   -0.00106
 15 Cu    0.02093    0.02345   -0.01491
 16 Cu   -0.01109    0.00333    0.00958
 17 Cu   -0.00626    0.02578    0.00228
 18 Cu   -0.03015    0.00797   -0.00584
 19 Cu    0.01922    0.01912   -0.01210
 20 Cu    0.01168    0.00391   -0.00456
 21 Cu    0.01924   -0.00818   -0.00762
 22 Cu   -0.02070    0.01351   -0.00260
 23 Cu   -0.00248    0.00702   -0.01499
 24 Cu    0.00093   -0.00606    0.01701
 25 Cu    0.00083    0.01929   -0.00060
 26 Cu   -0.00034    0.01208   -0.00106
 27 Cu   -0.00979   -0.00207   -0.00041
 28 Cu   -0.01746   -0.02242    0.00897
 29 Cu   -0.00484    0.00964    0.00866
 30 Cu    0.00231   -0.00548   -0.00203
 31 Cu    0.00403   -0.03008   -0.00408
 32 Cu    0.01161   -0.00219   -0.00637
 33 Cu    0.00076   -0.01099   -0.00034
 34 Cu    0.00037   -0.01855    0.00438
 35 Cu   -0.02299   -0.02601    0.01389
 36 Cu    0.00422    0.00467    0.00382
 37 Cu    0.01875   -0.01313    0.00286
 38 Cu   -0.01975    0.00494    0.00424
 39 Cu   -0.00553   -0.00628    0.01006
 40 Cu    0.01425   -0.01986    0.00569
 41 Cu    0.03039   -0.00503    0.00073
 42 Cu    0.01191    0.00398   -0.01465
 43 Cu    0.00601   -0.01931   -0.00942
 44 Cu    0.01968   -0.00217    0.00579
 45 Cu    0.00021   -0.00539    0.00299
 46 Cu   -0.01133    0.00210    0.00370
 47 Cu   -0.00800    0.00401    0.01171
 48 Cu   -0.01538    0.03372   -0.00273
 49 Cu    0.00421    0.01639   -0.01168
 50 Cu    0.00201   -0.01191   -0.03112
 51 Cu   -0.01920    0.01264   -0.00856
 52 Cu    0.00529   -0.00912   -0.00210
 53 Cu    0.00600    0.01315    0.01401
 54 Cl    0.00257    0.00074    0.00302
 55 Cl   -0.00090    0.00340   -0.00458
 56 Cl    0.00476    0.00125   -0.01108
 57 Cl   -0.00031    0.00119    0.01552
 58 Cl    0.03917   -0.01284    0.01493
 59 Cl   -0.04407    0.01211   -0.01610
 60 Cl    0.00125   -0.00946    0.03371
 61 Cl   -0.00277    0.00393   -0.03303
 62 Cl   -0.01318    0.00432    0.02159
 63 Cl    0.01238   -0.00304   -0.02148
 64 Cl    0.01451   -0.01192   -0.00147
 65 Cl   -0.01356    0.01398   -0.00127
 66 Cl   -0.01093   -0.04548   -0.04548
 67 Cl    0.01193    0.04552    0.04188

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                          Cl           
                                       
                             Cl        
             Cl       Cl               
                ClCu     Cu            
            Cu           Cl            
         Clu    CCu   CCu   Cu         
                                       
         Cu   CCu    Cu    Cu          
            CCu   CCu   CCu            
                                       
          Cu    CCu   CCu   Cu         
         Cu   CCu   CCu    Cu          
                                       
            CCu   CCu   CCu            
          Cu    Cu    CCu   Cu         
                                       
         Cu   CCu   CCu    Cul         
            Cl           Cu            
            Cu     CuCl                
               Cl       Cl             
        Cl                             
                                       
           Cl                          
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.851666    1.783904    9.948950    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.606332    0.503138   11.832739    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.184309    0.520998   11.812522    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.884067    1.829736   13.695465    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.584707    0.541796   15.537815    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.190017    0.529365   15.544538    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.935856    1.833748   17.413895    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.604524    0.534845   19.221559    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.158135    0.574871   19.408207    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.558106    3.142183   11.898159    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.599562    3.147305   15.538220    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.602065    3.156540   19.181298    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.115697    1.818870   10.115327    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.787530    0.523340   11.885671    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.104635    1.840945   13.702318    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.788437    0.514950   15.545352    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.143189    1.835175   17.360313    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.833111    0.536571   19.214849    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.511144    1.808030    9.894948    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.430904    4.423991    9.835149    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.180836    3.116149   11.810461    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.746258    3.151019   11.836081    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.485344    1.829520   13.692501    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.490335    4.445242   13.700391    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.201087    3.155107   15.534442    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.804226    3.131549   15.543456    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.487796    1.849784   17.412977    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.507805    4.480675   17.428418    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.261650    3.180174   19.409278    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.825951    3.172943   19.174071    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.864847    4.430007   10.063322    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.858666    7.064824   10.021232    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.550875    5.764575   11.871385    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.200027    5.749716   11.823976    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.886337    4.469223   13.692212    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.903208    7.086130   13.692195    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.586244    5.759724   15.533776    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.206503    5.770030   15.543640    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.945844    4.449503   17.402741    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.903944    7.075783   17.352812    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.574894    5.783134   19.122199    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.179227    5.787489   19.337298    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.086230    4.442519   10.058601    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.086939    7.065042   10.014469    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.756277    5.769162   11.825229    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.091803    4.454011   13.698207    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.106862    7.058085   13.701473    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.805514    5.769628   15.541326    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.133270    4.460554   17.337240    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.086391    7.097991   17.405419    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.838804    5.817865   19.287638    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.534145    7.025458    9.829190    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.501024    7.071350   13.692300    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.507336    7.079700   17.424572    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.156894    4.438158   20.998754    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.534440    3.154716    8.229029    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.075814   -0.655332   21.125860    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.612939    8.253548    8.107716    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.553371    4.529575   20.838650    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.135580    3.071038    8.400114    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.293739    0.557897    8.387461    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.398110    7.045369   20.845418    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.102247    1.913191   20.770276    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.590248    5.686754    8.468981    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.477993    5.734740    7.921432    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.207006    1.861667   21.323024    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.525822    4.982414   23.410703    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.163050    2.640189    5.831293    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:31:44 -4597.937734  -1.77
iter:   2 01:32:44 -4597.795317  -2.86  -2.38
iter:   3 01:33:49 -4597.585406  -3.89  -2.24
iter:   4 01:34:48 -4597.574277c -4.63  -2.53
iter:   5 01:36:03 -4597.548020c -4.64  -2.56
iter:   6 01:37:06 -4597.596421c -3.55  -2.63
iter:   7 01:38:05 -4597.514745c -4.20  -2.62
iter:   8 01:39:06 -4597.484393c -4.61  -2.91
iter:   9 01:40:06 -4597.486544c -5.26  -3.05
iter:  10 01:41:07 -4597.481919c -5.02  -3.16
iter:  11 01:42:11 -4597.486059c -5.48  -3.29
iter:  12 01:43:09 -4597.487427c -5.28  -3.34
iter:  13 01:44:08 -4597.484702c -6.11  -3.30
iter:  14 01:45:10 -4597.484006c -5.94  -3.72
iter:  15 01:46:10 -4597.484968c -6.48  -3.56
iter:  16 01:47:09 -4597.484590c -6.40  -3.81
iter:  17 01:48:13 -4597.484062c -6.59  -3.94
iter:  18 01:49:13 -4597.484248c -7.34  -4.18c
iter:  19 01:50:11 -4597.484346c -7.16  -4.21c
iter:  20 01:51:10 -4597.484539c -7.81c -4.37c

Converged after 20 iterations.

Dipole moment: (-42.180925, -38.039828, -0.009318) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +544.488975
Potential:     -566.786264
External:        +0.000000
XC:            -4574.076344
Entropy (-ST):   -0.865679
Local:           -0.678066
--------------------------
Free energy:   -4597.917378
Extrapolated:  -4597.484539

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.98332    1.80377
  0   345     -0.93777    1.70712
  0   346     -0.85747    1.44615
  0   347     -0.80716    1.22444

  1   344     -0.95053    1.73759
  1   345     -0.85118    1.42060
  1   346     -0.78756    1.12961
  1   347     -0.65055    0.49595


Fermi level: -0.76149

No gap

Forces in eV/Ang:
  0 Cu    0.04651    0.01730    0.04999
  1 Cu   -0.01536   -0.01271    0.02602
  2 Cu   -0.02156   -0.04159   -0.04077
  3 Cu    0.04190    0.00949   -0.01883
  4 Cu    0.00653   -0.03107   -0.01544
  5 Cu    0.00013    0.00032   -0.01746
  6 Cu   -0.04320    0.01105    0.00357
  7 Cu   -0.04625    0.02990    0.02826
  8 Cu    0.06804    0.00976   -0.00591
  9 Cu    0.04769   -0.05515   -0.00383
 10 Cu   -0.00109    0.00043   -0.00668
 11 Cu    0.00395   -0.05414    0.04158
 12 Cu   -0.01482    0.00947   -0.03230
 13 Cu    0.01385    0.01301   -0.03204
 14 Cu    0.00964   -0.03170    0.00641
 15 Cu    0.05217    0.06729   -0.01315
 16 Cu   -0.03354   -0.00254    0.05343
 17 Cu   -0.04215    0.06099    0.00368
 18 Cu   -0.07840    0.04613    0.02078
 19 Cu    0.01020    0.02977   -0.01515
 20 Cu    0.02442    0.05853   -0.02668
 21 Cu    0.03123   -0.02198    0.00207
 22 Cu   -0.02913    0.02219    0.01028
 23 Cu    0.00725    0.01504   -0.03410
 24 Cu   -0.01218   -0.01462    0.03748
 25 Cu   -0.00225    0.04316    0.00871
 26 Cu   -0.00245    0.02739    0.00587
 27 Cu   -0.01151   -0.04452    0.00876
 28 Cu   -0.02021   -0.06599    0.02583
 29 Cu    0.02242   -0.00947   -0.01099
 30 Cu    0.00019   -0.03609   -0.03424
 31 Cu    0.05286   -0.04099   -0.01386
 32 Cu    0.01252    0.01604   -0.01795
 33 Cu    0.02432   -0.01903    0.00052
 34 Cu    0.00254   -0.04360   -0.00223
 35 Cu   -0.05392   -0.07051    0.01207
 36 Cu   -0.00390    0.03264   -0.00090
 37 Cu    0.02365   -0.02177   -0.00478
 38 Cu   -0.04651    0.01499   -0.01046
 39 Cu   -0.01362   -0.01039    0.02056
 40 Cu    0.02170   -0.02843    0.02940
 41 Cu    0.07806   -0.01389   -0.00373
 42 Cu    0.00679    0.06273   -0.05170
 43 Cu    0.04612   -0.02919   -0.03075
 44 Cu    0.04031   -0.01565   -0.00615
 45 Cu    0.00479   -0.00064    0.00457
 46 Cu   -0.00312    0.03132    0.00247
 47 Cu   -0.03825   -0.00496    0.02387
 48 Cu   -0.04888    0.04186    0.01483
 49 Cu    0.00598    0.01168   -0.03912
 50 Cu   -0.04485   -0.01208   -0.05985
 51 Cu   -0.07332    0.01203    0.01820
 52 Cu   -0.00063   -0.00235    0.02005
 53 Cu    0.02423    0.03729    0.03724
 54 Cl   -0.04132   -0.00481    0.06084
 55 Cl    0.01205    0.04028   -0.01656
 56 Cl   -0.00059   -0.03488   -0.04378
 57 Cl    0.00889    0.01028    0.04250
 58 Cl    0.11259   -0.04078    0.05787
 59 Cl   -0.11082    0.03962   -0.05835
 60 Cl    0.04003   -0.00540    0.09701
 61 Cl   -0.05115   -0.00320   -0.07107
 62 Cl   -0.01993   -0.04912    0.05967
 63 Cl    0.01817    0.04217   -0.06753
 64 Cl    0.04221   -0.04139    0.02167
 65 Cl   -0.04225    0.04916   -0.04727
 66 Cl   -0.02228   -0.04437   -0.06523
 67 Cl    0.02610    0.04562    0.06549

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                          Cl           
                                       
                             Cl        
             Cl       Cl               
                ClCu    Cu             
            Cu           Cl            
         Clu    CCu   CCu   Cu         
                                       
         Cu   CCu    Cu    Cu          
            CCu   CCu   CCu            
                                       
          Cu    CCu   CCu    Cu        
         Cu   CCu   CCu    Cu          
                                       
            CCu   CCu   CCu            
          Cu    Cu    CCu   Cu         
                                       
         Cu   CCu   CCu    Cul         
            Cl           Cu            
             Cu    CuCl                
               Cl       Cl             
        Cl                             
                                       
           Cl                          
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.896789    1.806319    9.927619    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.616676    0.513238   11.830955    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.191684    0.525841   11.812638    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.894819    1.833913   13.691628    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.583612    0.533720   15.538867    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.191438    0.527479   15.542873    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.929683    1.831335   17.417007    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.586709    0.520819   19.220987    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.156192    0.572126   19.387643    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.568667    3.148273   11.886853    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.596432    3.143386   15.538533    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.617615    3.133071   19.217507    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.141885    1.834202   10.102361    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.804836    0.530908   11.883299    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.117302    1.838670   13.701674    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.793155    0.522832   15.545740    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.143772    1.831239   17.371313    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.815903    0.531320   19.216126    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.540439    1.833753    9.931773    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.410543    4.430692    9.818003    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.189266    3.137603   11.805667    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.766761    3.160382   11.834574    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.492452    1.837745   13.689664    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.493482    4.448858   13.698197    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.198083    3.151316   15.537682    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.805858    3.133588   15.543846    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.487873    1.845860   17.413672    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.500686    4.461161   17.432616    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.281511    3.170738   19.424645    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.847619    3.155226   19.184275    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.844373    4.445212   10.050973    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.875960    7.070133   10.019853    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.548627    5.769144   11.863252    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.202263    5.754224   11.823649    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.885161    4.466904   13.692149    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.898759    7.078166   13.691740    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.574157    5.761884   15.534678    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.199190    5.761992   15.547179    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.924586    4.439848   17.403444    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.886406    7.068462   17.354303    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.549071    5.766558   19.134671    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.149897    5.764197   19.303460    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.072481    4.466593   10.020902    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.104440    7.079178   10.014339    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.762724    5.770260   11.821048    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.095531    4.457405   13.698014    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.108168    7.066659   13.699469    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.795623    5.765531   15.545132    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.122576    4.453044   17.349315    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.075155    7.087261   17.406156    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.793829    5.795051   19.309177    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.535524    7.028605    9.850189    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.499826    7.072845   13.693975    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.499998    7.074194   17.424249    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.159611    4.366040   21.026895    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.531279    3.230400    8.206706    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.116582   -0.718058   21.081636    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.573553    8.316040    8.152198    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.546917    4.539793   20.858937    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.143562    3.060891    8.379025    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.337236    0.563507    8.402352    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.354356    7.038700   20.833008    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.110702    1.853321   20.797339    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.581400    5.746101    8.440024    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.558742    5.751993    7.924566    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.127704    1.845857   21.316500    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.510215    5.130554   23.436101    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.175353    2.489266    5.806135    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:52:48 -4597.671730  -2.00
iter:   2 01:53:47 -4597.750668  -3.10  -2.48
iter:   3 01:54:46 -4597.600743c -4.12  -2.50
iter:   4 01:55:45 -4597.705125c -3.71  -2.63
iter:   5 01:57:06 -4597.574680c -4.81  -2.40
iter:   6 01:58:03 -4597.508132c -4.20  -2.57
iter:   7 01:59:38 -4597.536986c -4.36  -2.65
iter:   8 02:00:38 -4597.555987c -5.21  -2.74
iter:   9 02:01:34 -4597.512480c -4.64  -2.61
iter:  10 02:02:35 -4597.594676c -4.31  -2.78
iter:  11 02:03:59 -4597.572729c -4.79  -2.59
iter:  12 02:05:03 -4597.521977c -4.45  -2.79
iter:  13 02:06:01 -4597.512684c -5.00  -2.97
iter:  14 02:07:00 -4597.493520c -5.35  -3.09
iter:  15 02:08:24 -4597.500763c -5.90  -3.15
iter:  16 02:09:29 -4597.500023c -5.31  -3.18
iter:  17 02:10:36 -4597.501655c -5.57  -3.39
iter:  18 02:11:44 -4597.494425c -5.66  -3.25
iter:  19 02:12:49 -4597.495007c -6.83  -3.74
iter:  20 02:13:50 -4597.494975c -6.60  -3.86
iter:  21 02:14:51 -4597.495511c -6.52  -4.00
iter:  22 02:15:54 -4597.494458c -6.98  -4.17c
iter:  23 02:16:50 -4597.495696c -7.45c -4.19c

Converged after 23 iterations.

Dipole moment: (-43.196115, -37.618177, -0.003696) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +543.890801
Potential:     -566.357454
External:        +0.000000
XC:            -4573.912814
Entropy (-ST):   -0.879164
Local:           -0.676645
--------------------------
Free energy:   -4597.935278
Extrapolated:  -4597.495696

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.98209    1.79829
  0   345     -0.94518    1.72082
  0   346     -0.85579    1.43203
  0   347     -0.80782    1.21895

  1   344     -0.95514    1.74389
  1   345     -0.86414    1.46537
  1   346     -0.77195    1.04316
  1   347     -0.66437    0.54205


Fermi level: -0.76331

No gap

Forces in eV/Ang:
  0 Cu    0.00510    0.00610    0.03882
  1 Cu   -0.01041   -0.01471    0.01245
  2 Cu   -0.01177   -0.01995   -0.02161
  3 Cu    0.01676    0.00108   -0.01160
  4 Cu    0.01058   -0.01037   -0.01248
  5 Cu   -0.00275    0.00783   -0.00572
  6 Cu   -0.02626    0.00633   -0.00290
  7 Cu   -0.01085    0.02711    0.01169
  8 Cu    0.02876   -0.00583    0.00326
  9 Cu    0.02145   -0.03848   -0.00214
 10 Cu   -0.00207    0.00532   -0.00444
 11 Cu   -0.00592   -0.01121    0.01234
 12 Cu   -0.01677    0.01791   -0.00579
 13 Cu    0.00537    0.00789   -0.01808
 14 Cu   -0.00417   -0.01216    0.00162
 15 Cu    0.02767    0.03366   -0.01625
 16 Cu   -0.01767    0.00671    0.01739
 17 Cu   -0.01076    0.03576   -0.00240
 18 Cu   -0.04589    0.01713    0.00123
 19 Cu    0.01740    0.01663   -0.00589
 20 Cu    0.01173    0.01670   -0.01242
 21 Cu    0.01839   -0.01089   -0.00694
 22 Cu   -0.02390    0.01442    0.00079
 23 Cu   -0.00149    0.00749   -0.02027
 24 Cu   -0.00075   -0.00605    0.01959
 25 Cu   -0.00020    0.02408    0.00047
 26 Cu    0.00062    0.02062   -0.00032
 27 Cu   -0.00747   -0.01250    0.00175
 28 Cu   -0.01847   -0.02786    0.00627
 29 Cu    0.00086    0.00907   -0.00282
 30 Cu    0.00287   -0.01677   -0.00390
 31 Cu    0.01157   -0.03551   -0.00022
 32 Cu    0.01260   -0.00214   -0.00761
 33 Cu    0.00485   -0.01861   -0.00259
 34 Cu    0.00101   -0.02338    0.00198
 35 Cu   -0.02943   -0.03650    0.01305
 36 Cu    0.00491    0.01212   -0.00100
 37 Cu    0.02154   -0.01460   -0.00212
 38 Cu   -0.02303    0.00707    0.00000
 39 Cu   -0.00450   -0.00551    0.01102
 40 Cu    0.01725   -0.02178    0.00647
 41 Cu    0.04516   -0.00571   -0.00172
 42 Cu    0.01273    0.01435   -0.01857
 43 Cu    0.01237   -0.02713   -0.01140
 44 Cu    0.02407   -0.00841    0.00195
 45 Cu    0.00136   -0.00506    0.00243
 46 Cu   -0.01004    0.00955    0.00454
 47 Cu   -0.01394    0.00219    0.01141
 48 Cu   -0.02070    0.03426    0.00248
 49 Cu    0.00706    0.01523   -0.01660
 50 Cu   -0.00409   -0.00929   -0.03949
 51 Cu   -0.03013    0.01268   -0.00163
 52 Cu    0.00307   -0.00885    0.00499
 53 Cu    0.01196    0.02046    0.01935
 54 Cl   -0.01701   -0.00447   -0.00467
 55 Cl    0.00393    0.01130    0.00189
 56 Cl    0.00338   -0.00936   -0.02200
 57 Cl   -0.00107    0.01145    0.02848
 58 Cl    0.05082   -0.01871    0.02388
 59 Cl   -0.05419    0.01790   -0.02213
 60 Cl    0.03887    0.00201    0.04675
 61 Cl   -0.03940   -0.00365   -0.04170
 62 Cl   -0.00786   -0.02402    0.02894
 63 Cl    0.01061    0.01931   -0.02982
 64 Cl    0.02368    0.01090    0.01057
 65 Cl   -0.02614   -0.01197   -0.01450
 66 Cl   -0.00591   -0.04026   -0.04228
 67 Cl    0.01742    0.04648    0.06140

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                          Cl           
                                       
                             Cl        
             Cl       Cl               
                ClCu     Cu            
            Cu           Cl            
         Clu    CCu   CCu   Cu         
                                       
         Cu   CCu    Cu    Cu          
            CCu   CCu   CCu            
                                       
          Cu    CCu   CCu   Cu         
         Cu   CCu   CCu    Cu          
                                       
            CCu   CCu   CCu            
          Cu    Cu    CCu   Cu         
                                       
         Cu   CCu   CCu    Cul         
            Cl           Cu            
            Cu     CuCl                
               Cl       Cl             
        Cl                             
                                       
           Cl                          
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.893768    1.808949    9.934723    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.615167    0.509150   11.832493    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.191769    0.524773   11.811970    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.895267    1.831874   13.691184    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.585106    0.533377   15.537421    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.191151    0.529179   15.543113    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.927209    1.831013   17.416168    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.587646    0.525169   19.220123    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.157477    0.568839   19.389092    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.572609    3.143214   11.889544    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.595690    3.143823   15.537630    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.614234    3.134517   19.216208    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.140709    1.837109   10.103873    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.805585    0.530665   11.883398    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.116145    1.838174   13.701762    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.794630    0.524975   15.541868    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.142192    1.833008   17.369347    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.818493    0.534408   19.214920    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.538563    1.835060    9.931701    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.414232    4.434615    9.816453    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.192554    3.137153   11.806066    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.770594    3.161605   11.834780    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.490419    1.839153   13.688564    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.493250    4.449882   13.696354    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.198111    3.150422   15.539060    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.805139    3.136169   15.542466    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.487756    1.847716   17.413211    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.497687    4.461470   17.431227    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.277887    3.166460   19.425734    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.845057    3.157094   19.181563    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.846937    4.443622   10.054720    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.873322    7.066700   10.020900    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.550293    5.767380   11.865294    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.202299    5.752296   11.823516    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.885877    4.464363   13.693538    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.896944    7.075538   13.694932    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.575138    5.762304   15.534469    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.201174    5.760654   15.547730    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.920789    4.438443   17.402513    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.885857    7.068918   17.353579    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.550285    5.763505   19.133344    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.151780    5.763322   19.302728    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.076427    4.465254   10.022111    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.103591    7.074915   10.015651    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.764772    5.770511   11.821785    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.095881    4.456912   13.698464    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.106572    7.066621   13.699969    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.795305    5.768058   15.545470    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.118809    4.457989   17.346463    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.076546    7.091541   17.404540    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.796819    5.791775   19.302353    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.534285    7.032239    9.848947    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.500124    7.071204   13.693423    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.499802    7.075477   17.424680    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.156818    4.365884   21.021724    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.532992    3.230342    8.210001    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.117860   -0.717268   21.078122    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.572671    8.316118    8.157108    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.551589    4.538988   20.859357    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.138037    3.061712    8.379154    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.334938    0.562614    8.406067    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.356682    7.039682   20.829412    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.110874    1.853314   20.798197    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.581636    5.745959    8.439649    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.563078    5.756025    7.925271    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.123644    1.841712   21.315667    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.509085    5.121313   23.422082    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.177886    2.499286    5.822388    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:18:29 -4597.530580  -3.66
iter:   2 02:19:27 -4597.852114  -3.77  -2.81
iter:   3 02:20:24 -4597.583903c -4.05  -2.44
iter:   4 02:21:24 -4597.516397c -4.90  -2.85
iter:   5 02:22:27 -4597.510421c -5.71  -3.33
iter:   6 02:23:28 -4597.507315c -5.74  -3.37
iter:   7 02:24:24 -4597.511714c -5.98  -3.45
iter:   8 02:25:31 -4597.503545c -5.58  -3.49
iter:   9 02:26:32 -4597.503735c -6.57  -3.85
iter:  10 02:27:33 -4597.503521c -6.43  -3.96
iter:  11 02:28:34 -4597.503699c -6.57  -3.85
iter:  12 02:29:32 -4597.503675c -6.84  -4.44c
iter:  13 02:30:31 -4597.503516c -7.95c -4.34c

Converged after 13 iterations.

Dipole moment: (-43.529975, -37.608939, -0.007052) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +544.175755
Potential:     -566.495254
External:        +0.000000
XC:            -4574.049560
Entropy (-ST):   -0.875460
Local:           -0.696726
--------------------------
Free energy:   -4597.941246
Extrapolated:  -4597.503516

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.97910    1.79958
  0   345     -0.94152    1.72093
  0   346     -0.85228    1.43281
  0   347     -0.80355    1.21625

  1   344     -0.95150    1.74404
  1   345     -0.85890    1.45932
  1   346     -0.76844    1.04414
  1   347     -0.65817    0.53224


Fermi level: -0.75961

No gap

Forces in eV/Ang:
  0 Cu    0.01496    0.00362    0.01570
  1 Cu   -0.01122   -0.00766    0.00740
  2 Cu   -0.00803   -0.01596   -0.01835
  3 Cu    0.01704    0.00423   -0.00506
  4 Cu    0.00050   -0.01155   -0.00453
  5 Cu    0.00228    0.00189   -0.00573
  6 Cu   -0.01349    0.00575    0.00162
  7 Cu   -0.01619    0.00406    0.01207
  8 Cu    0.02773   -0.00897   -0.01497
  9 Cu    0.00461   -0.01439   -0.00596
 10 Cu   -0.00351   -0.00042   -0.00462
 11 Cu   -0.00586   -0.00928    0.02566
 12 Cu   -0.01541   -0.00381   -0.01911
 13 Cu   -0.00161    0.00795   -0.01864
 14 Cu    0.00285   -0.01277    0.00197
 15 Cu    0.01741    0.02910    0.00406
 16 Cu   -0.01269   -0.00051    0.02177
 17 Cu   -0.02187    0.02202    0.00021
 18 Cu   -0.03459    0.01930    0.01983
 19 Cu    0.00904    0.00469    0.00686
 20 Cu    0.01670    0.02050   -0.01149
 21 Cu    0.00430   -0.01703   -0.00548
 22 Cu   -0.00885    0.01055    0.00089
 23 Cu    0.00388    0.00235   -0.00854
 24 Cu   -0.00485   -0.00282    0.01052
 25 Cu   -0.00180    0.01590    0.00075
 26 Cu   -0.00439    0.00768    0.00228
 27 Cu   -0.01274   -0.01546    0.00732
 28 Cu   -0.01207   -0.01258   -0.00604
 29 Cu    0.01360   -0.01310    0.00450
 30 Cu   -0.00539   -0.00386   -0.02404
 31 Cu    0.02402   -0.01788   -0.00281
 32 Cu    0.00551    0.00472   -0.01138
 33 Cu    0.01188   -0.00438    0.00015
 34 Cu    0.00240   -0.01621    0.00106
 35 Cu   -0.01752   -0.02905   -0.00473
 36 Cu   -0.00181    0.01282   -0.00063
 37 Cu    0.00699   -0.01041    0.00052
 38 Cu   -0.00841    0.01472    0.00397
 39 Cu    0.00064   -0.00628    0.01597
 40 Cu    0.01654   -0.00006    0.01749
 41 Cu    0.03505   -0.00685   -0.01100
 42 Cu    0.01035    0.01262   -0.03020
 43 Cu    0.01739   -0.00618   -0.01012
 44 Cu    0.01336   -0.00847   -0.00382
 45 Cu    0.00369   -0.00018    0.00445
 46 Cu   -0.00024    0.01342    0.00089
 47 Cu   -0.01458   -0.00339    0.00529
 48 Cu   -0.00561    0.01056    0.01030
 49 Cu    0.00811    0.00610   -0.00931
 50 Cu   -0.01307    0.00243   -0.02228
 51 Cu   -0.02961    0.01084    0.01453
 52 Cu   -0.00237   -0.00225    0.00604
 53 Cu    0.00941    0.01509    0.01911
 54 Cl   -0.00788    0.00004    0.01208
 55 Cl   -0.00813    0.01356    0.01167
 56 Cl    0.00393   -0.01577   -0.01782
 57 Cl   -0.00302    0.00290    0.00985
 58 Cl    0.03383   -0.01735    0.01054
 59 Cl   -0.02983    0.01683   -0.01364
 60 Cl    0.01681    0.01428    0.05840
 61 Cl   -0.02136   -0.02117   -0.05135
 62 Cl   -0.02246    0.01237    0.02158
 63 Cl    0.02076   -0.01289   -0.02554
 64 Cl    0.01179   -0.01353   -0.02321
 65 Cl   -0.01177    0.02062    0.01975
 66 Cl   -0.00604   -0.04229   -0.03036
 67 Cl    0.00838    0.04370    0.03169

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                          Cl           
                                       
                             Cl        
             Cl       Cl               
            Cu  ClCu     Cu            
                         Cl            
         Clu    CCu   CCu   Cu         
         Cu   CCu   CCu    Cu          
                                       
            CCu   CCu   CCu            
          Cu    CCu   CCu   Cu         
                                       
         Cu   CCu   CCu    Cu          
            CCu   CCu   CCu            
                                       
          Cu    CCu   CCu   Cu         
         Cu   CCu   CCu    Cul         
            Cl                         
            Cu     CuCl  Cu            
               Cl       Cl             
        Cl                             
                                       
           Cl                          
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.891122    1.811253    9.940947    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.613846    0.505568   11.833840    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.191843    0.523836   11.811384    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.895658    1.830087   13.690795    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.586414    0.533076   15.536154    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.190898    0.530668   15.543323    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.925041    1.830730   17.415434    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.588467    0.528980   19.219366    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.158603    0.565960   19.390362    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.576062    3.138782   11.891902    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.595040    3.144207   15.536838    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.611273    3.135784   19.215070    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.139678    1.839656   10.105197    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.806241    0.530452   11.883485    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.115132    1.837738   13.701839    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.795923    0.526852   15.538476    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.140808    1.834558   17.367625    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.820762    0.537113   19.213865    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.536920    1.836204    9.931638    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.417463    4.438052    9.815096    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.195434    3.136760   11.806415    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.773952    3.162676   11.834959    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.488639    1.840387   13.687600    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.493046    4.450779   13.694739    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.198135    3.149639   15.540267    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.804509    3.138429   15.541257    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.487654    1.849341   17.412807    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.495060    4.461740   17.430010    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.274711    3.162712   19.426688    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.842813    3.158730   19.179187    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.849182    4.442229   10.058003    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.871010    7.063693   10.021818    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.551753    5.765834   11.867083    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.202330    5.750607   11.823400    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.886504    4.462138   13.694755    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.895353    7.073236   13.697729    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.575997    5.762673   15.534286    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.202912    5.759483   15.548214    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.917463    4.437212   17.401697    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.885377    7.069318   17.352945    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.551348    5.760830   19.132181    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.153429    5.762556   19.302088    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.079883    4.464081   10.023170    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.102847    7.071181   10.016800    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.766566    5.770731   11.822431    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.096188    4.456480   13.698858    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.105174    7.066588   13.700408    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.795027    5.770272   15.545766    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.115510    4.462321   17.343965    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.077764    7.095291   17.403125    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.799439    5.788905   19.296375    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.533200    7.035422    9.847858    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.500385    7.069767   13.692939    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.499630    7.076600   17.425057    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.154371    4.365746   21.017193    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.534493    3.230291    8.212887    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.118980   -0.716576   21.075043    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.571898    8.316187    8.161409    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.555683    4.538283   20.859725    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.133196    3.062432    8.379267    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.332926    0.561833    8.409320    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.358720    7.040542   20.826263    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.111025    1.853308   20.798950    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.581843    5.745835    8.439320    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.566877    5.759557    7.925888    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.120088    1.838080   21.314937    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.508094    5.113218   23.409801    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.180104    2.508064    5.836627    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:32:04 -4597.519612  -3.80
iter:   2 02:33:03 -4597.506023  -4.93  -3.28
iter:   3 02:34:02 -4597.508703c -5.92  -3.31
iter:   4 02:35:03 -4597.513949c -5.87  -3.49
iter:   5 02:36:04 -4597.511419c -6.09  -3.45
iter:   6 02:37:00 -4597.510263c -5.55  -3.62
iter:   7 02:38:44 -4597.509211c -6.29  -3.60
iter:   8 02:40:13 -4597.508458c -7.03  -3.96
iter:   9 02:41:22 -4597.508352c -7.30  -4.11c
iter:  10 02:42:18 -4597.508749c -6.81  -4.10c
iter:  11 02:43:13 -4597.508874c -7.24  -4.02c
iter:  12 02:44:08 -4597.508977c -7.98c -4.54c

Converged after 12 iterations.

Dipole moment: (-43.815676, -37.598405, -0.009625) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +544.737507
Potential:     -566.939371
External:        +0.000000
XC:            -4574.176031
Entropy (-ST):   -0.870967
Local:           -0.695599
--------------------------
Free energy:   -4597.944461
Extrapolated:  -4597.508977

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.97608    1.80092
  0   345     -0.93797    1.72143
  0   346     -0.84838    1.43227
  0   347     -0.79918    1.21337

  1   344     -0.94823    1.74513
  1   345     -0.85391    1.45448
  1   346     -0.76458    1.04367
  1   347     -0.65205    0.52311


Fermi level: -0.75584

No gap

Forces in eV/Ang:
  0 Cu    0.01812   -0.00041    0.00513
  1 Cu   -0.01307   -0.00296    0.00600
  2 Cu   -0.00932   -0.01437   -0.01391
  3 Cu    0.01640    0.00492   -0.00211
  4 Cu   -0.00535   -0.01194   -0.00105
  5 Cu    0.00518   -0.00184   -0.00794
  6 Cu   -0.00454    0.00746    0.00364
  7 Cu   -0.01675   -0.00676    0.01202
  8 Cu    0.02604   -0.01145   -0.02862
  9 Cu   -0.00563    0.00040   -0.00684
 10 Cu   -0.00515   -0.00392   -0.00402
 11 Cu   -0.00815   -0.00627    0.02967
 12 Cu   -0.01361   -0.01766   -0.02390
 13 Cu   -0.00877    0.00554   -0.01484
 14 Cu    0.00810   -0.01324    0.00149
 15 Cu    0.00863    0.02680    0.01647
 16 Cu   -0.00952    0.00085    0.01929
 17 Cu   -0.02703    0.01458    0.00035
 18 Cu   -0.03021    0.02175    0.03178
 19 Cu    0.00534   -0.00339    0.01721
 20 Cu    0.01806    0.02175   -0.00824
 21 Cu   -0.00515   -0.01917   -0.00193
 22 Cu    0.00014    0.00757    0.00134
 23 Cu    0.00806   -0.00169   -0.00005
 24 Cu   -0.00841    0.00025    0.00294
 25 Cu   -0.00429    0.01295    0.00072
 26 Cu   -0.00950    0.00248    0.00065
 27 Cu   -0.01451   -0.01609    0.00680
 28 Cu   -0.00972   -0.00237   -0.01652
 29 Cu    0.02113   -0.02407    0.00122
 30 Cu   -0.00952    0.00045   -0.02979
 31 Cu    0.03009   -0.00832   -0.00257
 32 Cu    0.00104    0.00315   -0.00882
 33 Cu    0.01785    0.00153    0.00419
 34 Cu    0.00440   -0.01378   -0.00048
 35 Cu   -0.00764   -0.02519   -0.01645
 36 Cu   -0.00689    0.01328   -0.00084
 37 Cu   -0.00177   -0.00742    0.00090
 38 Cu    0.00120    0.01810    0.00239
 39 Cu    0.00663   -0.00475    0.01448
 40 Cu    0.01545    0.01420    0.02044
 41 Cu    0.03116   -0.00742   -0.01638
 42 Cu    0.01120    0.00936   -0.03327
 43 Cu    0.01808    0.00309   -0.00872
 44 Cu    0.00586   -0.01045   -0.00709
 45 Cu    0.00611    0.00287    0.00458
 46 Cu    0.00536    0.01574   -0.00074
 47 Cu   -0.01428   -0.00561    0.00161
 48 Cu    0.00380   -0.00400    0.01284
 49 Cu    0.01006   -0.00020   -0.00665
 50 Cu   -0.01458    0.01288   -0.01594
 51 Cu   -0.02808    0.01001    0.02642
 52 Cu   -0.00586    0.00180    0.00793
 53 Cu    0.01139    0.01308    0.01551
 54 Cl   -0.00731    0.00368    0.02791
 55 Cl   -0.01032    0.01140    0.00361
 56 Cl    0.00333   -0.01868   -0.01123
 57 Cl   -0.00451   -0.00051   -0.00621
 58 Cl    0.02290   -0.01467    0.00431
 59 Cl   -0.01662    0.01403   -0.01053
 60 Cl    0.01686    0.02133    0.05614
 61 Cl   -0.02199   -0.02900   -0.05056
 62 Cl   -0.02462    0.01970    0.02057
 63 Cl    0.02063   -0.01833   -0.02799
 64 Cl    0.00383   -0.02085   -0.04058
 65 Cl   -0.00339    0.03062    0.03731
 66 Cl   -0.00866   -0.04350   -0.03098
 67 Cl    0.01129    0.04534    0.02926

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                          Cl           
                                       
                             Cl        
             Cl       Cl               
            Cu  ClCu     Cu            
                         Cl            
         Clu    CCu   CCu   Cu         
         Cu   CCu   CCu    Cu          
                                       
            CCu   CCu   CCu            
          Cu    CCu   CCu   Cu         
                                       
         Cu   CCu   CCu    Cu          
            CCu   CCu   CCu            
                                       
          Cu    Cu    CCu   Cu         
         Cu   CCu   CCu    Cul         
            Cl                         
            Cu     CuCl  Cu            
               Cl       Cl             
        Cl                             
                                       
           Cl                          
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.875991    1.805447    9.956636    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.605770    0.497184   11.837521    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.187497    0.516530   11.806607    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.895693    1.827663   13.689477    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.587545    0.532824   15.533861    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.191182    0.533355   15.543778    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.920351    1.833429   17.413842    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.590346    0.538526   19.224651    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.163231    0.566189   19.391699    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.575059    3.130231   11.893053    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.594393    3.145615   15.537258    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.605120    3.141157   19.212453    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.123463    1.836958   10.103454    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.800024    0.528804   11.878508    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.110652    1.835475   13.701278    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.800186    0.532598   15.537017    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.137722    1.837411   17.369127    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.822448    0.547318   19.214246    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.515601    1.833582    9.921444    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.426022    4.438992    9.822099    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.195793    3.132854   11.804118    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.770290    3.157004   11.832047    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.482755    1.840835   13.686968    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.492704    4.450265   13.690876    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.198190    3.150212   15.543993    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.804307    3.144228   15.540898    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.487185    1.854937   17.412582    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.495076    4.466170   17.430953    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.266172    3.161080   19.420014    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.837773    3.167054   19.181092    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.854211    4.433771   10.056421    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.869249    7.053004   10.021209    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.554776    5.763108   11.866040    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.202994    5.745341   11.823068    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.886803    4.456480   13.695012    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.890874    7.067219   13.698473    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.580331    5.765062   15.534997    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.208498    5.759234   15.548583    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.920773    4.442472   17.403645    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.891641    7.071530   17.356833    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.567451    5.763364   19.134072    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.174484    5.766507   19.311865    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.087192    4.459301   10.025198    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.101483    7.061605   10.011998    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.770900    5.767636   11.823654    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.096287    4.454892   13.698128    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.103847    7.066989   13.701641    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.795515    5.773353   15.546846    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.116632    4.470832   17.342832    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.085539    7.103892   17.399276    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.814714    5.794169   19.280596    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.528677    7.035771    9.846793    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.500172    7.067279   13.692221    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.503977    7.084345   17.429451    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.154239    4.391897   21.010007    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.531662    3.203411    8.216341    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.105782   -0.697117   21.091081    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.585271    8.296851    8.146376    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.568779    4.533629   20.859577    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.119112    3.066467    8.379458    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.328508    0.564609    8.416895    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.362893    7.037343   20.818467    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.100214    1.870317   20.800780    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.592809    5.728644    8.437387    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.541663    5.755551    7.923242    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.144206    1.841873   21.318264    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.512248    5.050396   23.398265    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.179442    2.573165    5.851680    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:46:04 -4597.539392  -2.84
iter:   2 02:47:38 -4597.649462  -3.76  -2.78
iter:   3 02:48:55 -4597.538129c -4.54  -2.71
iter:   4 02:50:01 -4597.532405c -5.29  -3.15
iter:   5 02:51:04 -4597.525213c -5.10  -3.19
iter:   6 02:52:01 -4597.525299c -4.78  -3.25
iter:   7 02:53:07 -4597.524596c -5.59  -3.37
iter:   8 02:54:09 -4597.525798c -5.75  -3.55
iter:   9 02:55:07 -4597.526832c -5.44  -3.43
iter:  10 02:56:05 -4597.523844c -5.89  -3.45
iter:  11 02:57:09 -4597.524060c -6.96  -3.86
iter:  12 02:58:10 -4597.523259c -6.39  -4.08c
iter:  13 02:59:11 -4597.523551c -6.65  -4.15c
iter:  14 03:00:07 -4597.523741c -7.03  -4.23c
iter:  15 03:01:08 -4597.523939c -7.25  -4.29c
iter:  16 03:02:04 -4597.523796c -7.75c -4.38c

Converged after 16 iterations.

Dipole moment: (-44.970268, -37.672709, -0.016719) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +544.330836
Potential:     -566.606482
External:        +0.000000
XC:            -4574.119174
Entropy (-ST):   -0.860837
Local:           -0.698558
--------------------------
Free energy:   -4597.954215
Extrapolated:  -4597.523796

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.97391    1.80412
  0   345     -0.93361    1.72047
  0   346     -0.84568    1.43739
  0   347     -0.79496    1.21210

  1   344     -0.94574    1.74840
  1   345     -0.84493    1.43436
  1   346     -0.76793    1.08004
  1   347     -0.64171    0.49885


Fermi level: -0.75188

No gap

Forces in eV/Ang:
  0 Cu    0.01832    0.00894   -0.00725
  1 Cu   -0.02206    0.01245    0.00409
  2 Cu   -0.00104   -0.00679    0.00690
  3 Cu    0.00473    0.00057    0.00427
  4 Cu   -0.01481   -0.01008    0.00630
  5 Cu    0.00614   -0.00753   -0.00946
  6 Cu    0.00185    0.00761    0.01501
  7 Cu   -0.01145   -0.02969    0.02926
  8 Cu    0.00034    0.00734   -0.01147
  9 Cu   -0.01896    0.02067   -0.00440
 10 Cu   -0.01044   -0.00911   -0.00315
 11 Cu   -0.00457   -0.00311    0.03025
 12 Cu   -0.00659   -0.02572   -0.01522
 13 Cu   -0.01309   -0.00579    0.00397
 14 Cu    0.01313   -0.01146    0.00107
 15 Cu   -0.00497    0.01096    0.02128
 16 Cu   -0.00032    0.00786    0.00666
 17 Cu   -0.02011   -0.00351    0.00143
 18 Cu   -0.01281    0.00176    0.01359
 19 Cu    0.00746    0.01087   -0.00131
 20 Cu    0.01131    0.01826    0.00765
 21 Cu    0.00612   -0.00448    0.00983
 22 Cu    0.02410   -0.00078    0.00160
 23 Cu    0.01352   -0.00705    0.01913
 24 Cu   -0.01282    0.00564   -0.01314
 25 Cu   -0.00476    0.00282   -0.00039
 26 Cu   -0.01344   -0.00311   -0.00081
 27 Cu   -0.01043   -0.01385   -0.00436
 28 Cu   -0.01239   -0.01099   -0.00275
 29 Cu    0.01726   -0.03406   -0.01433
 30 Cu   -0.00144    0.00453   -0.02226
 31 Cu    0.02486    0.01127   -0.00430
 32 Cu   -0.00748   -0.00536    0.00289
 33 Cu    0.02017    0.00632    0.00953
 34 Cu    0.00361   -0.00402    0.00260
 35 Cu    0.00603   -0.00792   -0.01741
 36 Cu   -0.01217    0.01047   -0.00119
 37 Cu   -0.02384    0.00128    0.00290
 38 Cu   -0.00604    0.00708   -0.00392
 39 Cu    0.01079    0.00411    0.00364
 40 Cu    0.01190    0.02412    0.00669
 41 Cu    0.01188    0.00779   -0.00047
 42 Cu    0.00280    0.00037   -0.03393
 43 Cu    0.01087    0.02788   -0.02589
 44 Cu    0.00123   -0.00929   -0.01634
 45 Cu    0.01283    0.00941    0.00643
 46 Cu    0.01545    0.01350   -0.00234
 47 Cu   -0.00508   -0.00294   -0.00344
 48 Cu    0.01585   -0.02399    0.01126
 49 Cu    0.02047   -0.01594   -0.00206
 50 Cu   -0.01410    0.01080   -0.00786
 51 Cu   -0.00248   -0.01248    0.00746
 52 Cu   -0.00738    0.00750    0.01210
 53 Cu    0.00223    0.00432   -0.00280
 54 Cl   -0.01466    0.00984    0.06196
 55 Cl    0.00234    0.00762   -0.02005
 56 Cl   -0.01006   -0.00515   -0.03628
 57 Cl    0.00676   -0.01205    0.01600
 58 Cl    0.01653   -0.00815   -0.00106
 59 Cl   -0.00952    0.01136   -0.00573
 60 Cl   -0.00003    0.00472    0.02134
 61 Cl   -0.00629   -0.01049   -0.01422
 62 Cl   -0.00320   -0.00680    0.02452
 63 Cl   -0.00025    0.00746   -0.03636
 64 Cl    0.00232   -0.02080   -0.00466
 65 Cl   -0.00180    0.02637    0.00036
 66 Cl   -0.01696   -0.04311   -0.05188
 67 Cl    0.02050    0.04644    0.04410

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                          Cl           
                                       
                             Cl        
             Cl       Cl               
            Cu  ClCu     Cu            
                         Cl            
         Clu    CCu   CCu   Cu         
         Cu   CCu    Cu    Cu          
                                       
            CCu   CCu   CCu            
          Cu    CCu   CCu   Cu         
                                       
         Cu   CCu   CCu    Cu          
            CCu   CCu   CCu            
                                       
          Cu    Cu    CCu   Cu         
         Cu   CCu   CCu    Cul         
            Cl                         
            Cu     CuCl  Cu            
               Cl       Cl             
        Cl                             
                                       
           Cl                          
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.862292    1.800191    9.970839    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.598460    0.489595   11.840853    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.183563    0.509915   11.802283    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.895725    1.825469   13.688284    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.588568    0.532596   15.531786    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.191439    0.535789   15.544190    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.916106    1.835872   17.412401    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.592046    0.547169   19.229436    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.167421    0.566397   19.392909    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.574151    3.122490   11.894095    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.593807    3.146891   15.537638    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.599550    3.146021   19.210085    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.108784    1.834515   10.101875    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.794396    0.527313   11.874002    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.106596    1.833426   13.700769    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.804046    0.537800   15.535696    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.134928    1.839995   17.370487    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.823973    0.556556   19.214591    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.496302    1.831209    9.912214    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.433770    4.439844    9.828439    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.196117    3.129318   11.802039    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.766976    3.151869   11.829411    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.477429    1.841240   13.686395    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.492395    4.449800   13.687378    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.198240    3.150731   15.547367    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.804125    3.149477   15.540573    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.486760    1.860003   17.412378    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.495091    4.470181   17.431807    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.258441    3.159602   19.413973    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.833210    3.174589   19.182816    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.858764    4.426115   10.054989    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.867654    7.043327   10.020658    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.557514    5.760639   11.865097    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.203595    5.740573   11.822768    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.887074    4.451358   13.695245    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.886820    7.061771   13.699147    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.584254    5.767224   15.535641    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.213556    5.759009   15.548917    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.923770    4.447234   17.405408    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.897311    7.073532   17.360353    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.582029    5.765659   19.135783    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.193546    5.770084   19.320717    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.093809    4.454974   10.027035    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.100248    7.052935   10.007651    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.774824    5.764834   11.824760    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.096375    4.453455   13.697467    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.102647    7.067352   13.702757    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.795957    5.776142   15.547823    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.117649    4.478537   17.341806    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.092577    7.111679   17.395791    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.828543    5.798935   19.266311    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.524583    7.036086    9.845829    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.499979    7.065027   13.691570    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.507912    7.091357   17.433429    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.154120    4.415572   21.003501    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.529098    3.179077    8.219467    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.093835   -0.679500   21.105600    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.597378    8.279347    8.132766    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.580635    4.529417   20.859444    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.106362    3.070120    8.379631    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.324508    0.567122    8.423752    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.366671    7.034447   20.811409    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.090427    1.885715   20.802436    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.602737    5.713082    8.435637    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.518838    5.751925    7.920846    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.166040    1.845308   21.321277    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.516008    4.993522   23.387822    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.178843    2.632101    5.865308    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:03:42 -4597.646999  -2.86
iter:   2 03:05:12 -4598.316111  -3.25  -2.56
iter:   3 03:06:14 -4597.725779  -3.61  -2.28
iter:   4 03:07:19 -4597.580778  -4.49  -2.62
iter:   5 03:08:31 -4597.558479c -5.02  -2.98
iter:   6 03:09:26 -4597.546406c -5.17  -3.08
iter:   7 03:10:40 -4597.551849c -5.09  -3.26
iter:   8 03:11:38 -4597.546867c -4.87  -3.13
iter:   9 03:12:36 -4597.534545c -5.01  -3.05
iter:  10 03:13:40 -4597.532863c -5.98  -3.65
iter:  11 03:14:38 -4597.532704c -5.30  -3.72
iter:  12 03:15:36 -4597.532298c -6.61  -3.92
iter:  13 03:16:34 -4597.532638c -5.91  -4.10c
iter:  14 03:17:55 -4597.532785c -6.77  -4.07c
iter:  15 03:18:55 -4597.532085c -6.74  -4.05c
iter:  16 03:19:55 -4597.532490c -7.06  -4.31c
iter:  17 03:20:55 -4597.532408c -6.94  -4.39c
iter:  18 03:21:55 -4597.532377c -8.13c -4.59c

Converged after 18 iterations.

Dipole moment: (-45.849177, -37.697338, -0.020781) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +544.076358
Potential:     -566.396979
External:        +0.000000
XC:            -4574.088024
Entropy (-ST):   -0.851426
Local:           -0.698019
--------------------------
Free energy:   -4597.958090
Extrapolated:  -4597.532377

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.97071    1.80635
  0   345     -0.92871    1.71944
  0   346     -0.84270    1.44341
  0   347     -0.79042    1.21183

  1   344     -0.94191    1.74981
  1   345     -0.83643    1.41786
  1   346     -0.76994    1.11220
  1   347     -0.63080    0.47513


Fermi level: -0.74741

No gap

Forces in eV/Ang:
  0 Cu    0.01706    0.01791   -0.02163
  1 Cu   -0.02944    0.02108   -0.00179
  2 Cu    0.00014    0.00068    0.02266
  3 Cu   -0.00197   -0.00336    0.00527
  4 Cu   -0.01708   -0.00876    0.00925
  5 Cu    0.00709   -0.01080   -0.01107
  6 Cu    0.01359    0.01010    0.02096
  7 Cu   -0.00410   -0.05213    0.04356
  8 Cu   -0.01559    0.02625   -0.00142
  9 Cu   -0.02910    0.03863   -0.01035
 10 Cu   -0.01207   -0.01311   -0.00266
 11 Cu   -0.00568    0.00615    0.03466
 12 Cu    0.00252   -0.03272   -0.01227
 13 Cu   -0.01933   -0.01629    0.01492
 14 Cu    0.01815   -0.00799   -0.00437
 15 Cu   -0.02245    0.00077    0.02828
 16 Cu    0.00448    0.01844   -0.00136
 17 Cu   -0.02028   -0.01520    0.00238
 18 Cu   -0.00918   -0.01595   -0.00151
 19 Cu    0.00402    0.02181   -0.01221
 20 Cu    0.00242    0.01525    0.01757
 21 Cu    0.00838    0.00891    0.01737
 22 Cu    0.03870   -0.00481   -0.00035
 23 Cu    0.01459   -0.01232    0.03158
 24 Cu   -0.01324    0.01071   -0.02846
 25 Cu   -0.01068   -0.00360    0.00190
 26 Cu   -0.01790   -0.00444   -0.00169
 27 Cu   -0.00343   -0.01265   -0.01003
 28 Cu   -0.00828   -0.01710    0.00452
 29 Cu    0.01204   -0.03649   -0.02399
 30 Cu    0.00801    0.00152   -0.01997
 31 Cu    0.02561    0.02456   -0.00445
 32 Cu   -0.01240   -0.01613    0.00760
 33 Cu    0.02414    0.00694    0.00998
 34 Cu    0.00854    0.00206   -0.00214
 35 Cu    0.02392    0.00366   -0.02574
 36 Cu   -0.01799    0.00665   -0.00130
 37 Cu   -0.03637    0.00535    0.00153
 38 Cu   -0.00555   -0.00257   -0.00908
 39 Cu    0.01628    0.01244   -0.00467
 40 Cu    0.00474    0.03198    0.00044
 41 Cu    0.00689    0.02180    0.01460
 42 Cu   -0.00164   -0.01272   -0.03671
 43 Cu    0.00155    0.05112   -0.03929
 44 Cu   -0.00890   -0.01064   -0.02411
 45 Cu    0.01591    0.01413    0.00352
 46 Cu    0.01809    0.01284   -0.00597
 47 Cu   -0.00030   -0.00050   -0.00709
 48 Cu    0.02502   -0.04185    0.01510
 49 Cu    0.02847   -0.02532    0.00438
 50 Cu   -0.01108    0.00820    0.00211
 51 Cu    0.01454   -0.03441   -0.00331
 52 Cu   -0.00878    0.01075    0.01014
 53 Cu    0.00125   -0.00405   -0.01975
 54 Cl   -0.01310    0.01635    0.05495
 55 Cl   -0.01068   -0.00146   -0.01455
 56 Cl   -0.00684   -0.00871   -0.06077
 57 Cl    0.00235   -0.00990    0.04310
 58 Cl   -0.00381   -0.00675   -0.01094
 59 Cl    0.01221    0.01288    0.00886
 60 Cl   -0.01163    0.00324    0.01089
 61 Cl    0.00313   -0.00909    0.00025
 62 Cl    0.00017   -0.00311    0.02289
 63 Cl   -0.00517    0.00716   -0.03312
 64 Cl   -0.00510   -0.02429    0.03643
 65 Cl    0.00707    0.02755   -0.03529
 66 Cl   -0.01644   -0.04029   -0.05763
 67 Cl    0.02462    0.04531    0.05831

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                          Cl           
                                       
                             Cl        
             Cl       Cl               
            Cu  ClCu     Cu            
                         Cl            
         Clu    CCu   CCu    Cu        
         Cu   CCu    Cu    Cu          
                                       
            CCu   CCu   CCu            
          Cu    CCu   CCu   Cu         
                                       
         Cu   CCu   CCu    Cu          
            CCu   CCu   CCu            
                                       
          Cu    CCu   CCu   Cu         
        Cu    CCu   CCu    Cul         
            Cl                         
            Cu     CuCl  Cu            
               Cl       Cl             
                                       
        Cl                             
           Cl                          
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.836276    1.793107    9.992013    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.584940    0.479769   11.844799    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.176807    0.501620   11.798033    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.893471    1.820769   13.687027    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.587999    0.532658   15.530141    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.190894    0.538055   15.543574    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.912455    1.839538   17.414646    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.595976    0.556583   19.239516    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.173058    0.566328   19.401304    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.569913    3.115242   11.897771    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.591751    3.146924   15.536724    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.584646    3.158426   19.205370    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.085202    1.824321   10.104096    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.781588    0.521539   11.871090    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.100491    1.829943   13.698958    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.804647    0.543206   15.536777    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.131340    1.845702   17.369513    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.828583    0.568094   19.215182    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.465317    1.824790    9.894683    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.449948    4.443687    9.834362    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.197790    3.124404   11.802144    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.761987    3.146959   11.829025    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.472968    1.839938   13.685482    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.494379    4.448722   13.686922    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.196006    3.151750   15.547562    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.800673    3.154912   15.540106    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.481894    1.865822   17.412783    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.493482    4.475695   17.430979    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.242168    3.156205   19.407053    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.821078    3.182331   19.179206    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.872653    4.415581   10.055302    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.863650    7.032150   10.019588    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.560658    5.754890   11.866604    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.208753    5.735135   11.822126    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.890280    4.445890   13.695170    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.885955    7.056419   13.697309    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.590033    5.770694   15.536842    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.217846    5.760453   15.549463    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.928831    4.452521   17.405725    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.909862    7.079415   17.363113    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.606242    5.775909   19.132429    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.223909    5.777839   19.337799    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.109096    4.442148   10.031093    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.096540    7.043867    9.998035    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.778314    5.760901   11.821874    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.098037    4.453415   13.697870    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.102822    7.067797   13.703558    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.798345    5.781112   15.548491    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.121802    4.485632   17.338411    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.105862    7.121360   17.391885    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.855399    5.807857   19.242920    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.519127    7.036259    9.836435    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.500236    7.062987   13.691599    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.514608    7.100062   17.437274    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.149189    4.456914   20.991565    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.527890    3.137232    8.228049    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.073094   -0.649918   21.124444    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.617984    8.248498    8.115646    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.594762    4.524735   20.858118    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.091875    3.074771    8.381997    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.307111    0.567381    8.428464    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.382919    7.033444   20.807388    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.079228    1.915391   20.805233    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.613845    5.683665    8.432959    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.478820    5.743801    7.921191    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.204613    1.852950   21.323139    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.520494    4.889292   23.352116    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.180668    2.740479    5.906787    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:23:34 -4597.618377  -2.50
iter:   2 03:24:30 -4597.884056  -3.31  -2.61
iter:   3 03:25:28 -4597.618672c -3.86  -2.54
iter:   4 03:26:37 -4597.571178c -4.77  -2.84
iter:   5 03:27:37 -4597.569575c -5.64  -3.03
iter:   6 03:29:12 -4597.592344c -4.65  -3.04
iter:   7 03:30:21 -4597.564688c -5.08  -2.86
iter:   8 03:31:20 -4597.553100c -4.67  -3.19
iter:   9 03:32:17 -4597.554551c -5.60  -3.45
iter:  10 03:33:14 -4597.554553c -5.20  -3.37
iter:  11 03:34:10 -4597.552197c -6.48  -3.60
iter:  12 03:35:05 -4597.552133c -6.67  -3.80
iter:  13 03:36:18 -4597.551728c -6.10  -3.95
iter:  14 03:37:16 -4597.552204c -6.51  -4.06c
iter:  15 03:38:16 -4597.551659c -6.67  -4.08c
iter:  16 03:39:18 -4597.551752c -7.16  -4.18c
iter:  17 03:40:24 -4597.551725c -7.88c -4.53c

Converged after 17 iterations.

Dipole moment: (-45.985972, -37.768410, -0.032067) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +544.259297
Potential:     -566.525606
External:        +0.000000
XC:            -4574.180486
Entropy (-ST):   -0.828451
Local:           -0.690703
--------------------------
Free energy:   -4597.965950
Extrapolated:  -4597.551725

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.95794    1.81132
  0   345     -0.91211    1.71714
  0   346     -0.83037    1.45660
  0   347     -0.77367    1.20649

  1   344     -0.92545    1.74801
  1   345     -0.81251    1.38313
  1   346     -0.76382    1.15891
  1   347     -0.60227    0.43003


Fermi level: -0.73177

No gap

Forces in eV/Ang:
  0 Cu    0.02030    0.01431   -0.02382
  1 Cu   -0.02154    0.03059   -0.00265
  2 Cu   -0.00438    0.00426    0.02679
  3 Cu   -0.00803    0.00070    0.00289
  4 Cu   -0.01689   -0.00133    0.00868
  5 Cu    0.00681   -0.01001   -0.00554
  6 Cu    0.00420    0.00785    0.02123
  7 Cu   -0.01104   -0.03526    0.01956
  8 Cu   -0.02948    0.03041   -0.01015
  9 Cu   -0.03058    0.04731   -0.01285
 10 Cu   -0.00979   -0.01217   -0.00666
 11 Cu    0.01104   -0.00089    0.04201
 12 Cu   -0.00066   -0.02095   -0.01324
 13 Cu   -0.01691   -0.01990    0.01332
 14 Cu    0.01777   -0.00284    0.00244
 15 Cu   -0.01802   -0.00989    0.01851
 16 Cu    0.01257    0.00891    0.00453
 17 Cu   -0.01181   -0.01690    0.00791
 18 Cu    0.01032   -0.00357    0.01287
 19 Cu    0.00664   -0.00333    0.01543
 20 Cu   -0.00736    0.00474    0.02083
 21 Cu    0.01367    0.01252    0.01190
 22 Cu    0.04421   -0.00777    0.00400
 23 Cu    0.01477   -0.00824    0.03410
 24 Cu   -0.01361    0.00811   -0.03231
 25 Cu   -0.00130   -0.01160    0.00223
 26 Cu   -0.01509   -0.01245   -0.00676
 27 Cu    0.00690   -0.00332   -0.01365
 28 Cu   -0.00756    0.00224   -0.00582
 29 Cu    0.00645   -0.02656    0.00057
 30 Cu    0.00103    0.01701   -0.01636
 31 Cu    0.01067    0.01548   -0.00012
 32 Cu   -0.01484   -0.00954   -0.00888
 33 Cu    0.01623    0.01084    0.00899
 34 Cu    0.00023    0.01094   -0.00199
 35 Cu    0.01984    0.01313   -0.01467
 36 Cu   -0.01709    0.00206   -0.00888
 37 Cu   -0.04187    0.00873   -0.00439
 38 Cu   -0.01046   -0.00830   -0.00731
 39 Cu    0.01636    0.01710   -0.00581
 40 Cu    0.00682    0.02031    0.01630
 41 Cu   -0.01017    0.00715    0.00813
 42 Cu   -0.01445   -0.00083   -0.03615
 43 Cu    0.01151    0.02759   -0.00467
 44 Cu    0.00077   -0.00588   -0.02321
 45 Cu    0.01409    0.01411    0.00777
 46 Cu    0.01744    0.00376   -0.00496
 47 Cu    0.00486   -0.00516   -0.00487
 48 Cu    0.02830   -0.04946    0.00938
 49 Cu    0.02280   -0.03082   -0.00019
 50 Cu   -0.01918   -0.00605    0.02221
 51 Cu    0.03047   -0.02954    0.02042
 52 Cu   -0.00731    0.00886    0.00374
 53 Cu    0.00239   -0.00680   -0.02708
 54 Cl   -0.00792    0.00167    0.05970
 55 Cl   -0.00960    0.00197   -0.07264
 56 Cl   -0.01377   -0.00489   -0.02282
 57 Cl    0.00277    0.00084   -0.00333
 58 Cl   -0.01678   -0.00115   -0.02727
 59 Cl    0.01960    0.00614    0.01501
 60 Cl   -0.00119   -0.00031   -0.01739
 61 Cl   -0.00334   -0.00394    0.01636
 62 Cl    0.00233   -0.03010    0.00635
 63 Cl   -0.00881    0.03466   -0.01228
 64 Cl   -0.00301   -0.01856   -0.00374
 65 Cl    0.00311    0.01887   -0.01656
 66 Cl   -0.03008   -0.04034   -0.05957
 67 Cl    0.04608    0.04618    0.07038

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                          Cl           
                             Cl        
                                       
              Cl      Cl               
            Cu  ClCu     Cu            
                         Cl            
         Clu    CCu   CCu    Cu        
         Cu   CCu   CCu    Cu          
                                       
            CCu   CCu   CCu            
          Cu    CCu   CCu   Cu         
                                       
         Cu   CCu   CCu    Cu          
            CCu   CCu   CCu            
                                       
          Cu    CCu   CCu   Cu         
        Cu    Cu    CCu    Cul         
            Cl Cu                      
            Cu     CuCl  Cu            
               Cl      Cl              
                                       
        Cl                             
           Cl                          
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.815834    1.790498   10.007183    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.569433    0.474875   11.847679    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.169701    0.494428   11.795664    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.890980    1.817012   13.684487    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.584640    0.531751   15.529774    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.190318    0.539065   15.542322    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.907095    1.843776   17.422538    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.595469    0.560940   19.253857    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.175765    0.568689   19.409246    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.562294    3.114816   11.897967    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.587597    3.144572   15.534052    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.570969    3.169398   19.214669    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.061899    1.811123   10.103424    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.767413    0.513541   11.868384    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.097225    1.825500   13.696698    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.803276    0.548686   15.540794    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.129429    1.852024   17.372166    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.829746    0.578346   19.218829    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.436669    1.823474    9.882316    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.466345    4.447745    9.837651    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.200121    3.123295   11.803768    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.761452    3.145515   11.829303    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.474370    1.838854   13.684524    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.499651    4.447628   13.690833    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.190662    3.152819   15.543724    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.796614    3.158733   15.540303    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.473477    1.869041   17.413112    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.491333    4.477957   17.429564    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.225670    3.152139   19.403616    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.809564    3.184749   19.179882    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.886963    4.409553   10.049247    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.862776    7.021674   10.016678    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.561804    5.748409   11.864116    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.217793    5.732104   11.821691    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.894084    4.441956   13.694415    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.887294    7.051422   13.693010    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.593109    5.775035   15.537565    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.216434    5.761810   15.550054    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.929796    4.454820   17.405931    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.923653    7.087265   17.366592    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.630750    5.789122   19.132422    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.251952    5.781237   19.352856    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.123070    4.430457   10.021759    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.097484    7.038823    9.986048    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.784136    5.756559   11.813063    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.102423    4.456034   13.700148    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.105712    7.069650   13.703446    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.800668    5.784477   15.550071    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.129120    4.485436   17.338039    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.121318    7.126031   17.388477    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.876873    5.813041   19.225598    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.516737    7.034391    9.828536    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.500424    7.061938   13.691958    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.521229    7.107369   17.439125    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.142032    4.489282   20.989671    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.526189    3.104846    8.224123    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.055089   -0.628159   21.137823    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.634490    8.225149    8.100992    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.604053    4.523068   20.858823    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.082980    3.076847    8.381011    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.293046    0.566830    8.430501    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.395135    7.032274   20.805990    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.069990    1.935716   20.815052    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.622008    5.664205    8.422863    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.446951    5.733893    7.918072    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.235029    1.862600   21.325618    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.518010    4.791350   23.307653    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.191846    2.843226    5.959239    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:42:04 -4597.716695  -2.55
iter:   2 03:43:05 -4598.000899  -3.09  -2.45
iter:   3 03:44:13 -4597.618392  -3.86  -2.46
iter:   4 03:45:24 -4597.605033  -4.70  -2.93
iter:   5 03:46:31 -4597.611057c -5.73  -2.98
iter:   6 03:47:37 -4597.589920c -5.08  -2.94
iter:   7 03:48:41 -4597.594304c -4.73  -3.11
iter:   8 03:49:48 -4597.575602c -4.51  -3.13
iter:   9 03:50:46 -4597.575763c -5.74  -3.48
iter:  10 03:51:52 -4597.576663c -5.81  -3.56
iter:  11 03:52:50 -4597.579778c -5.44  -3.60
iter:  12 03:53:46 -4597.576828c -6.15  -3.50
iter:  13 03:54:48 -4597.576557c -6.85  -3.96
iter:  14 03:55:49 -4597.576834c -6.62  -4.04c
iter:  15 03:56:50 -4597.576356c -6.74  -4.05c
iter:  16 03:58:18 -4597.576578c -7.37  -4.18c
iter:  17 03:59:36 -4597.576620c -6.92  -4.21c
iter:  18 04:00:45 -4597.576543c -7.07  -4.08c
iter:  19 04:01:48 -4597.576459c -7.47c -4.35c

Converged after 19 iterations.

Dipole moment: (-45.647833, -37.772690, -0.051278) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +543.896732
Potential:     -566.221649
External:        +0.000000
XC:            -4574.166829
Entropy (-ST):   -0.796603
Local:           -0.686411
--------------------------
Free energy:   -4597.974761
Extrapolated:  -4597.576459

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.93235    1.81597
  0   345     -0.88338    1.71619
  0   346     -0.80668    1.47484
  0   347     -0.74242    1.19257

  1   344     -0.89691    1.74759
  1   345     -0.77591    1.34738
  1   346     -0.74301    1.19541
  1   347     -0.55870    0.38086


Fermi level: -0.70342

No gap

Forces in eV/Ang:
  0 Cu    0.02170    0.01662   -0.03008
  1 Cu    0.00971    0.03538   -0.00958
  2 Cu   -0.00897    0.01340    0.01898
  3 Cu   -0.00778    0.00678   -0.00136
  4 Cu    0.00277    0.01232    0.00479
  5 Cu   -0.00005   -0.00275    0.00563
  6 Cu   -0.00929   -0.00058   -0.00383
  7 Cu   -0.01171    0.00255   -0.04696
  8 Cu   -0.03764    0.01456   -0.02148
  9 Cu   -0.00789    0.03860   -0.02087
 10 Cu    0.00379   -0.00577   -0.00373
 11 Cu    0.01707   -0.01438    0.01617
 12 Cu    0.01137    0.00811   -0.00474
 13 Cu    0.00548   -0.00482    0.00930
 14 Cu    0.00724    0.01099    0.00969
 15 Cu    0.00067   -0.02004   -0.00200
 16 Cu    0.01019   -0.00646    0.01303
 17 Cu   -0.00594   -0.01727    0.00004
 18 Cu    0.02936   -0.00193    0.02208
 19 Cu   -0.00464   -0.02999    0.03952
 20 Cu   -0.02200   -0.00723    0.00987
 21 Cu    0.01398    0.00976    0.00085
 22 Cu    0.02076   -0.00723    0.00857
 23 Cu    0.00491    0.00588    0.01462
 24 Cu   -0.00380   -0.00477   -0.01318
 25 Cu    0.01430   -0.02227    0.00925
 26 Cu    0.00191   -0.01400   -0.00609
 27 Cu    0.01907    0.00616   -0.00617
 28 Cu    0.01077    0.03398   -0.02985
 29 Cu   -0.00357    0.00520    0.02499
 30 Cu   -0.00560    0.01968   -0.00407
 31 Cu   -0.00155    0.00636    0.01053
 32 Cu   -0.00090    0.00017   -0.02359
 33 Cu   -0.00854    0.00791    0.00283
 34 Cu   -0.01302    0.02247   -0.00669
 35 Cu    0.00125    0.01963    0.00586
 36 Cu   -0.00580   -0.01002   -0.00802
 37 Cu   -0.02051    0.00897   -0.00724
 38 Cu   -0.01027   -0.00970    0.00021
 39 Cu   -0.00172    0.00480   -0.00755
 40 Cu   -0.01471   -0.00864    0.01517
 41 Cu   -0.02637   -0.01584   -0.02094
 42 Cu   -0.01606    0.01587   -0.01097
 43 Cu    0.01060    0.00277    0.04371
 44 Cu    0.01009    0.00334    0.00931
 45 Cu   -0.00131    0.00681    0.00641
 46 Cu   -0.00230   -0.01395    0.00161
 47 Cu    0.00544   -0.00866    0.00375
 48 Cu    0.01132   -0.03472    0.01286
 49 Cu   -0.00699   -0.03294    0.00491
 50 Cu   -0.02356   -0.03095    0.04516
 51 Cu    0.04130   -0.01339    0.02787
 52 Cu    0.00071    0.00141   -0.00371
 53 Cu    0.00582   -0.01310   -0.01988
 54 Cl    0.02283   -0.00871    0.03083
 55 Cl   -0.01691   -0.00161   -0.08945
 56 Cl    0.00256   -0.00992    0.03957
 57 Cl   -0.01173    0.03023   -0.03714
 58 Cl   -0.02798    0.00106   -0.01976
 59 Cl    0.01758   -0.00112    0.00200
 60 Cl    0.02349   -0.00582   -0.04456
 61 Cl   -0.02783   -0.00015    0.03026
 62 Cl   -0.01028   -0.02975   -0.01701
 63 Cl    0.00128    0.04126    0.01277
 64 Cl    0.00412    0.01014   -0.01788
 65 Cl   -0.00757   -0.01905   -0.00139
 66 Cl   -0.03730   -0.03679   -0.05230
 67 Cl    0.05730    0.04043    0.05858

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                          Cl           
                             Cl        
                                       
             Cl       Cl               
            Cu  ClCu     Cu            
                         Cl            
         Clu    CCu   CCu    Cu        
         Cu   CCu   CCu    Cu          
                                       
            CCu   CCu   CCu            
          Cu    CCu   CCu   Cu         
                                       
         Cu   CCu    Cu    Cu          
            CCu   CCu   CCu            
                                       
          Cu    CCu   CCu   Cu         
        Cu    Cu    CCu    Cul         
            Cl Cu                      
            Cu     CuCl  Cu            
               Cl       Cl             
                                       
        Cl                             
           Cl                          
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.831614    1.799925    9.996111    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.570908    0.483961   11.846378    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.169946    0.498491   11.800703    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.892587    1.818745   13.684075    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.582547    0.530472   15.531678    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.190822    0.536985   15.540709    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.907088    1.843692   17.425238    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.589200    0.552165   19.250791    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.171019    0.570031   19.402689    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.560791    3.124987   11.894069    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.586033    3.141267   15.531965    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.573921    3.163564   19.227879    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.070417    1.811418   10.100539    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.769946    0.512966   11.872043    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.103049    1.825238   13.697275    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.801016    0.548271   15.544127    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.131314    1.851733   17.374862    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.823288    0.573119   19.218891    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.447313    1.828824    9.895283    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.461555    4.447829    9.835660    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.201542    3.129915   11.806856    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.768940    3.149964   11.832614    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.482797    1.839580   13.685218    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.503068    4.448352   13.696713    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.187563    3.152014   15.538509    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.796342    3.155518   15.541162    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.470671    1.865066   17.411883    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.489775    4.471936   17.427843    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.230540    3.152490   19.405060    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.813503    3.175722   19.181973    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.884615    4.417078   10.043843    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.869011    7.026561   10.017509    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.559677    5.748328   11.861518    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.221035    5.735743   11.823604    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.894363    4.444933   13.693798    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.889972    7.052279   13.690374    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.587583    5.775169   15.536446    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.208165    5.761223   15.549718    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.922879    4.450984   17.403686    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.921092    7.087416   17.364271    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.622459    5.788735   19.134781    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.241500    5.775110   19.342301    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.119762    4.435663   10.008448    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.103363    7.047991    9.989000    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.784808    5.756623   11.810547    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.104833    4.459530   13.702636    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.107928    7.071357   13.702463    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.798707    5.781905   15.550398    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.130499    4.474913   17.341852    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.119958    7.116457   17.389399    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.861794    5.804908   19.236012    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.521556    7.032380    9.834855    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.499790    7.063694   13.693576    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.520742    7.102845   17.434393    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.143460    4.471259   21.002177    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.522542    3.124352    8.211445    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.064468   -0.646418   21.123167    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.623868    8.243153    8.114041    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.597377    4.524878   20.858997    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.090326    3.075786    8.379194    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.301245    0.568373    8.430382    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.385518    7.028999   20.806469    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.071940    1.919600   20.819802    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.618292    5.682150    8.416809    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.466681    5.736010    7.921945    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.215493    1.860666   21.319220    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.507795    4.817049   23.294222    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.204329    2.817792    5.973266    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:04:01 -4597.606122  -2.93
iter:   2 04:05:24 -4597.678917  -3.94  -2.91
iter:   3 04:06:27 -4597.602705c -4.60  -2.76
iter:   4 04:07:25 -4597.596475c -5.28  -3.13
iter:   5 04:08:29 -4597.592118c -4.97  -3.18
iter:   6 04:09:25 -4597.597664c -5.00  -3.31
iter:   7 04:10:33 -4597.594129c -5.36  -3.26
iter:   8 04:11:40 -4597.592331c -6.30  -3.59
iter:   9 04:12:39 -4597.593948c -5.87  -3.68
iter:  10 04:13:43 -4597.592047c -5.64  -3.54
iter:  11 04:14:40 -4597.591381c -6.50  -3.91
iter:  12 04:15:44 -4597.591550c -6.39  -4.18c
iter:  13 04:16:47 -4597.591368c -7.56c -4.25c

Converged after 13 iterations.

Dipole moment: (-45.960214, -37.855250, -0.056265) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +544.300063
Potential:     -566.525811
External:        +0.000000
XC:            -4574.285971
Entropy (-ST):   -0.784189
Local:           -0.687555
--------------------------
Free energy:   -4597.983462
Extrapolated:  -4597.591368

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.91635    1.81715
  0   345     -0.86813    1.71973
  0   346     -0.79160    1.48111
  0   347     -0.72173    1.17333

  1   344     -0.88342    1.75459
  1   345     -0.75671    1.33639
  1   346     -0.72471    1.18775
  1   347     -0.54048    0.37623


Fermi level: -0.68671

No gap

Forces in eV/Ang:
  0 Cu   -0.01423   -0.01703    0.01276
  1 Cu    0.02963    0.01816   -0.01768
  2 Cu   -0.01533    0.00654   -0.00035
  3 Cu   -0.00807    0.00902   -0.01076
  4 Cu    0.01648    0.01787   -0.00101
  5 Cu   -0.00546    0.00584    0.01629
  6 Cu   -0.01969   -0.00657   -0.01657
  7 Cu   -0.00576    0.02948   -0.06001
  8 Cu   -0.02851   -0.01511   -0.02794
  9 Cu    0.01421   -0.00402   -0.02511
 10 Cu    0.01279    0.00584    0.00767
 11 Cu    0.01184   -0.01984   -0.02302
 12 Cu   -0.00063    0.02408    0.02364
 13 Cu    0.01688    0.01084   -0.01199
 14 Cu   -0.00745    0.01573    0.00545
 15 Cu    0.01587   -0.02146   -0.01547
 16 Cu    0.00832   -0.01791    0.01092
 17 Cu    0.00451   -0.00986   -0.00338
 18 Cu    0.02817    0.00721    0.02072
 19 Cu   -0.00150   -0.04687    0.05675
 20 Cu   -0.02401   -0.01671   -0.00717
 21 Cu   -0.00134   -0.00254   -0.02215
 22 Cu   -0.01515   -0.00362    0.00279
 23 Cu   -0.00579    0.01203   -0.01382
 24 Cu    0.00635   -0.01066    0.01383
 25 Cu    0.01869   -0.01582    0.01123
 26 Cu    0.00887   -0.01055   -0.00444
 27 Cu    0.02104    0.01409    0.00454
 28 Cu    0.01260    0.04902   -0.05057
 29 Cu   -0.02456    0.03197    0.02652
 30 Cu    0.00071    0.01562    0.01977
 31 Cu   -0.01446   -0.00729    0.01492
 32 Cu    0.00711    0.00939   -0.02612
 33 Cu   -0.02025    0.00324   -0.00601
 34 Cu   -0.01602    0.01672   -0.00982
 35 Cu   -0.01514    0.01805    0.01658
 36 Cu    0.00865   -0.01345    0.00153
 37 Cu    0.01379    0.00483   -0.00142
 38 Cu    0.00316   -0.00092    0.01581
 39 Cu   -0.01213   -0.00842    0.00597
 40 Cu   -0.00776   -0.02165   -0.01170
 41 Cu   -0.02298   -0.02630   -0.03442
 42 Cu   -0.00536    0.02433    0.02654
 43 Cu    0.00668   -0.02362    0.05206
 44 Cu    0.01811    0.00917    0.02185
 45 Cu   -0.01337   -0.00632   -0.00508
 46 Cu   -0.01691   -0.02159    0.00568
 47 Cu    0.00775   -0.00737    0.01384
 48 Cu   -0.00674    0.01103    0.01257
 49 Cu   -0.02627   -0.01378    0.01221
 50 Cu    0.00955   -0.01099    0.00964
 51 Cu    0.03033    0.01878    0.02926
 52 Cu    0.00722   -0.00634   -0.01363
 53 Cu    0.01142   -0.00319   -0.00201
 54 Cl    0.01160   -0.04648    0.02670
 55 Cl    0.00656    0.01614   -0.11594
 56 Cl   -0.00710   -0.00710    0.07933
 57 Cl   -0.00170    0.04972   -0.04919
 58 Cl    0.00186    0.02290    0.02522
 59 Cl   -0.01942   -0.03168   -0.02450
 60 Cl    0.06228   -0.02516   -0.04706
 61 Cl   -0.05769    0.02425    0.03735
 62 Cl   -0.02407   -0.05923    0.00419
 63 Cl    0.02027    0.06367    0.00854
 64 Cl   -0.01739    0.02688   -0.05011
 65 Cl    0.01006   -0.03887    0.04704
 66 Cl   -0.03437   -0.04085   -0.01997
 67 Cl    0.05288    0.04309    0.01977

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                          Cl           
                             Cl        
                                       
             Cl       Cl               
            Cu  ClCu     Cu            
                         Cl            
         Clu    CCu   CCu    Cu        
         Cu   CCu    Cu    Cu          
                                       
            CCu   CCu    Cu            
          Cu    Cu    CCu    Cu        
                                       
         Cu   CCu    Cu    Cu          
            CCu   CCu   CCu            
                                       
          Cu    CCu   CCu    Cu        
        Cu    CCu   CCu    Cul         
            Cl                         
            Cu     CuCl  Cu            
               Cl       Cl             
                                       
        Cl                             
           Cl                          
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.840663    1.805355    9.987238    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.571445    0.494929   11.841946    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.167863    0.500151   11.804833    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.892767    1.821222   13.682136    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.581992    0.530726   15.532830    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.191818    0.536190   15.541873    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.902338    1.844468   17.425975    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.581371    0.544308   19.251231    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.158580    0.574063   19.390903    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.557997    3.134653   11.883487    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.585273    3.138950   15.532653    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.579958    3.154624   19.244403    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.072519    1.813389   10.094660    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.772423    0.513345   11.871030    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.107967    1.827137   13.697400    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.801416    0.546053   15.546534    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.133397    1.850229   17.382302    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.814771    0.567721   19.222723    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.452561    1.832639    9.904301    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.455312    4.442037    9.839125    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.197217    3.133527   11.807169    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.774399    3.152932   11.830261    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.489585    1.839918   13.685544    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.505380    4.449057   13.700319    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.185677    3.151457   15.535767    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.799080    3.152318   15.543820    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.469599    1.861568   17.411073    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.493821    4.468713   17.428480    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.237715    3.158997   19.401115    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.815074    3.171621   19.193286    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.883428    4.423294   10.031488    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.876221    7.030109   10.015509    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.558744    5.749020   11.853134    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.221766    5.738384   11.824419    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.891972    4.448103   13.691809    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.890114    7.054634   13.688748    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.583168    5.773404   15.536377    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.201512    5.761357   15.549859    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.918277    4.448348   17.406404    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.918980    7.086949   17.366202    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.619672    5.786954   19.141044    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.236720    5.768969   19.334497    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.114041    4.444299    9.991596    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.110975    7.056900    9.987757    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.790210    5.756060   11.810705    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.106482    4.462032   13.702693    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.108741    7.071151   13.702560    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.798217    5.778944   15.552566    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.133864    4.465499   17.351275    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.119774    7.105532   17.393182    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.852861    5.798727   19.246085    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.534284    7.027254    9.846199    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.498950    7.064175   13.692629    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.522278    7.100972   17.430565    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.150940    4.456576   21.024230    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.513101    3.137787    8.182310    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.066652   -0.662070   21.122672    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.619169    8.262800    8.115450    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.594611    4.528910   20.864997    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.091816    3.071528    8.371973    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.320833    0.567903    8.427138    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.364695    7.027035   20.809633    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.065440    1.897071   20.830659    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.622357    5.706744    8.405499    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.474963    5.736389    7.926748    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.206278    1.859316   21.312586    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.495181    4.826071   23.289765    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.221985    2.809537    5.978114    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:18:20 -4597.659947  -2.87
iter:   2 04:19:16 -4597.845752  -3.60  -2.74
iter:   3 04:20:36 -4597.632403c -4.25  -2.56
iter:   4 04:21:48 -4597.623473c -5.02  -3.02
iter:   5 04:22:51 -4597.613248c -5.01  -3.06
iter:   6 04:23:48 -4597.621522c -4.68  -3.17
iter:   7 04:24:44 -4597.622533c -4.84  -3.07
iter:   8 04:25:52 -4597.613402c -5.65  -3.25
iter:   9 04:26:49 -4597.610964c -5.36  -3.50
iter:  10 04:27:45 -4597.610726c -5.82  -3.79
iter:  11 04:28:41 -4597.610950c -5.90  -3.61
iter:  12 04:29:37 -4597.610480c -7.10  -3.89
iter:  13 04:30:50 -4597.610154c -6.22  -4.08c
iter:  14 04:31:58 -4597.609964c -7.15  -4.17c
iter:  15 04:33:09 -4597.610034c -7.60c -4.27c

Converged after 15 iterations.

Dipole moment: (-47.054116, -37.814326, -0.072083) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +542.769821
Potential:     -565.284944
External:        +0.000000
XC:            -4573.990041
Entropy (-ST):   -0.767732
Local:           -0.721003
--------------------------
Free energy:   -4597.993900
Extrapolated:  -4597.610034

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.89831    1.82142
  0   345     -0.85073    1.72743
  0   346     -0.77337    1.49030
  0   347     -0.69686    1.15271

  1   344     -0.86714    1.76381
  1   345     -0.73502    1.33167
  1   346     -0.70436    1.18912
  1   347     -0.51803    0.37072


Fermi level: -0.66608

No gap

Forces in eV/Ang:
  0 Cu   -0.01143    0.00118   -0.01883
  1 Cu    0.03031   -0.01362   -0.00107
  2 Cu    0.01180    0.00950   -0.01251
  3 Cu   -0.00537    0.01239   -0.00342
  4 Cu    0.01746    0.01120   -0.00426
  5 Cu   -0.00686    0.00393    0.00810
  6 Cu   -0.01000   -0.01000   -0.01844
  7 Cu    0.00072    0.01968   -0.03772
  8 Cu   -0.00385   -0.02697   -0.00141
  9 Cu    0.02758   -0.01866   -0.00852
 10 Cu    0.01431    0.01810    0.00618
 11 Cu   -0.00715   -0.01727   -0.02310
 12 Cu    0.02089    0.01927    0.00406
 13 Cu    0.02456    0.01905   -0.00310
 14 Cu   -0.01796    0.01783   -0.00320
 15 Cu    0.01929   -0.01778   -0.01413
 16 Cu   -0.01211   -0.02114    0.00507
 17 Cu    0.00031   -0.00752   -0.00964
 18 Cu    0.02893    0.00398    0.02340
 19 Cu    0.00770   -0.02244    0.03586
 20 Cu   -0.00488   -0.01151   -0.01344
 21 Cu   -0.01805   -0.00638   -0.01133
 22 Cu   -0.03578   -0.00031   -0.00449
 23 Cu   -0.01445    0.00671   -0.02799
 24 Cu    0.01465   -0.00644    0.02589
 25 Cu    0.01601   -0.01227    0.00739
 26 Cu    0.02077   -0.00806    0.00480
 27 Cu    0.00510    0.00816    0.00189
 28 Cu   -0.00007    0.01640   -0.02688
 29 Cu   -0.01208    0.02207    0.00889
 30 Cu   -0.00163   -0.00454    0.01770
 31 Cu   -0.00194    0.00779    0.01496
 32 Cu    0.01677    0.01847   -0.00734
 33 Cu   -0.02324    0.00542   -0.01040
 34 Cu   -0.01380    0.01225   -0.00436
 35 Cu   -0.01938    0.01457    0.01160
 36 Cu    0.01984   -0.01538    0.01215
 37 Cu    0.03442   -0.00068    0.00560
 38 Cu    0.01566    0.00392    0.00746
 39 Cu   -0.02233   -0.01914   -0.00066
 40 Cu   -0.02388   -0.02159   -0.00186
 41 Cu   -0.02502   -0.00178   -0.02472
 42 Cu    0.00987    0.02220    0.02685
 43 Cu   -0.00198   -0.02214    0.03719
 44 Cu    0.00934    0.01247    0.01992
 45 Cu   -0.01511   -0.01990   -0.00636
 46 Cu   -0.01586   -0.01487    0.00383
 47 Cu    0.00581   -0.00860    0.00902
 48 Cu   -0.02118    0.02461    0.00232
 49 Cu   -0.03096    0.01317    0.00231
 50 Cu    0.01019   -0.01133    0.02242
 51 Cu    0.00148    0.03154    0.00178
 52 Cu    0.00671   -0.00281   -0.00510
 53 Cu   -0.01015   -0.00893    0.01413
 54 Cl    0.04830   -0.01736    0.03759
 55 Cl   -0.05281    0.00671   -0.08468
 56 Cl    0.01099    0.00581    0.02285
 57 Cl   -0.01914    0.00569   -0.01267
 58 Cl   -0.01653    0.00058    0.01638
 59 Cl    0.01274   -0.00747   -0.01303
 60 Cl    0.01985    0.00009    0.00894
 61 Cl   -0.02197    0.00279   -0.00516
 62 Cl   -0.00058   -0.00935   -0.02742
 63 Cl   -0.00262    0.00942    0.02926
 64 Cl    0.01203    0.01632   -0.00783
 65 Cl   -0.01546   -0.02349    0.00487
 66 Cl   -0.04996   -0.05105   -0.04076
 67 Cl    0.06573    0.05609    0.03165

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                          Cl           
                             Cl        
                                       
             Cl       Cl               
            Cu  ClCu     Cu            
                         Cl            
         Clu    CCu   CCu    Cu        
        Cu    CCu    Cu    Cu          
                                       
            CCu   CCu    Cu            
          Cu    Cu    CCu    Cu        
                                       
        Cu    CCu    Cu    Cu          
            Cu    CCu    Cu            
                                       
          Cu    Cu    CCu    Cu        
        Cu    Cu    CCu    Cul         
            Cl Cu                      
            Cu     CuCl  Cu            
               Cl       Cl             
                                       
        Cl                             
            Cl                         
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.843361    1.813676    9.987095    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.566122    0.505301   11.841773    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.160192    0.499779   11.814363    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.890902    1.823427   13.680127    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.583957    0.533212   15.531695    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.193707    0.536975   15.542156    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.892571    1.847469   17.419904    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.572653    0.541459   19.241077    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.140839    0.576858   19.371069    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.554366    3.143284   11.872769    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.584888    3.137642   15.530395    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.577827    3.145265   19.256892    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.068037    1.814618   10.089274    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.772187    0.511023   11.873907    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.111242    1.829811   13.699673    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.805330    0.543482   15.546548    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.133752    1.850623   17.388181    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.804349    0.565210   19.221729    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.449794    1.832279    9.917075    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.457645    4.431521    9.863138    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.192251    3.133119   11.812372    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.780929    3.152469   11.831547    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.496318    1.839070   13.687380    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.508471    4.449818   13.705975    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.183076    3.150966   15.530937    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.804034    3.148654   15.547126    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.468398    1.858537   17.404753    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.498492    4.469585   17.422705    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.237489    3.169289   19.378100    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.805936    3.173678   19.204147    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.893887    4.423763   10.017993    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.884524    7.029373   10.020378    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.560325    5.746789   11.845765    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.222397    5.739503   11.830041    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.887597    4.451598   13.690135    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.887035    7.056940   13.689239    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.580943    5.771205   15.534663    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.194841    5.763057   15.548346    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.913149    4.449283   17.405080    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.920374    7.089012   17.364715    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.623170    5.785534   19.146013    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.241074    5.767170   19.325270    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.117148    4.453457    9.978487    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.119136    7.061097    9.997839    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.801121    5.753829   11.818385    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.108291    4.463530   13.705691    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.107403    7.068408   13.705007    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.799350    5.776475   15.555408    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.139056    4.457684   17.359003    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.125521    7.094966   17.392273    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.851399    5.789641   19.246583    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.552220    7.023631    9.865934    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.497058    7.063061   13.692498    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.529211    7.101022   17.421738    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.168093    4.462002   21.054701    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.484333    3.130108    8.129899    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.054205   -0.663183   21.128612    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.624683    8.270666    8.111413    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.602056    4.523955   20.862241    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.081172    3.075763    8.372969    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.338955    0.574177    8.433697    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.342405    7.015941   20.804469    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.044366    1.878094   20.832939    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.637879    5.730755    8.402232    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.461905    5.735531    7.940181    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.216480    1.857572   21.293521    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.465477    4.740160   23.222387    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.270218    2.901798    6.050008    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:34:38 -4597.923065  -2.43
iter:   2 04:35:36 -4597.832299  -3.48  -2.51
iter:   3 04:36:33 -4597.814236c -3.74  -2.59
iter:   4 04:37:34 -4597.685925c -4.08  -2.60
iter:   5 04:38:37 -4597.675488c -4.45  -2.92
iter:   6 04:39:35 -4597.670281c -3.95  -3.00
iter:   7 04:40:32 -4597.671584c -4.75  -3.17
iter:   8 04:41:39 -4597.665818c -4.66  -3.21
iter:   9 04:42:37 -4597.662032c -5.44  -3.40
iter:  10 04:43:36 -4597.660263c -5.50  -3.66
iter:  11 04:44:38 -4597.659926c -5.95  -3.84
iter:  12 04:45:35 -4597.659913c -6.20  -3.87
iter:  13 04:46:34 -4597.659915c -6.45  -4.01c
iter:  14 04:47:31 -4597.659839c -6.68  -4.24c
iter:  15 04:48:58 -4597.659893c -6.87  -4.33c
iter:  16 04:50:33 -4597.659911c -7.18  -4.45c
iter:  17 04:51:32 -4597.660020c -7.66c -4.54c

Converged after 17 iterations.

Dipole moment: (-48.769483, -37.694978, -0.154599) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +542.878009
Potential:     -565.125847
External:        +0.000000
XC:            -4574.350897
Entropy (-ST):   -0.708911
Local:           -0.706829
--------------------------
Free energy:   -4598.014475
Extrapolated:  -4597.660020

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.80430    1.83861
  0   345     -0.76010    1.75969
  0   346     -0.68049    1.53524
  0   347     -0.58000    1.09473

  1   344     -0.76997    1.77979
  1   345     -0.62811    1.32348
  1   346     -0.60605    1.22151
  1   347     -0.39506    0.31967


Fermi level: -0.56100

No gap

Forces in eV/Ang:
  0 Cu    0.00959    0.00019   -0.01153
  1 Cu    0.03510   -0.04287    0.01499
  2 Cu    0.04528    0.01532   -0.03537
  3 Cu    0.00212    0.01651    0.00681
  4 Cu    0.01058   -0.00152   -0.00868
  5 Cu   -0.00510   -0.00460   -0.00358
  6 Cu    0.01336   -0.01401   -0.02034
  7 Cu    0.00993   -0.02428    0.02406
  8 Cu    0.02660   -0.03343    0.01317
  9 Cu    0.04120   -0.03222    0.00832
 10 Cu    0.01273    0.02824    0.01427
 11 Cu   -0.01724   -0.00849   -0.02726
 12 Cu    0.02719    0.01782    0.00756
 13 Cu    0.03467    0.03716   -0.00134
 14 Cu   -0.02191    0.01935   -0.02065
 15 Cu    0.00982   -0.01189   -0.01177
 16 Cu   -0.03798   -0.02385   -0.00861
 17 Cu   -0.01255   -0.01861   -0.01103
 18 Cu    0.00512   -0.01464    0.01617
 19 Cu    0.01192    0.03322   -0.00681
 20 Cu    0.00840   -0.00218   -0.03790
 21 Cu   -0.03556   -0.00508   -0.00097
 22 Cu   -0.06028    0.00388   -0.00754
 23 Cu   -0.02644   -0.00555   -0.04272
 24 Cu    0.02817    0.00321    0.03649
 25 Cu   -0.00017   -0.00239   -0.00394
 26 Cu    0.02303   -0.00395    0.01722
 27 Cu   -0.00789   -0.00283    0.01952
 28 Cu   -0.01107   -0.03337    0.00837
 29 Cu   -0.00200    0.00310   -0.01874
 30 Cu    0.00150   -0.01816    0.02659
 31 Cu    0.01861    0.03470    0.01633
 32 Cu    0.02931    0.03008    0.02368
 33 Cu   -0.01359    0.00728   -0.01811
 34 Cu    0.00227    0.00112    0.00111
 35 Cu   -0.01079    0.00884    0.00344
 36 Cu    0.02284   -0.01599    0.02609
 37 Cu    0.06064   -0.00788    0.00660
 38 Cu    0.03149    0.00330   -0.00012
 39 Cu   -0.03674   -0.03860    0.00033
 40 Cu   -0.02497   -0.01906   -0.00123
 41 Cu   -0.00939    0.03390   -0.00488
 42 Cu    0.01391    0.01186    0.03467
 43 Cu   -0.01487    0.01600   -0.01679
 44 Cu   -0.01464    0.01294    0.01501
 45 Cu   -0.01529   -0.03232   -0.01731
 46 Cu   -0.00830   -0.00010    0.00394
 47 Cu    0.00198   -0.01082   -0.00692
 48 Cu   -0.03677    0.03175   -0.00729
 49 Cu   -0.03966    0.04008   -0.00456
 50 Cu   -0.00291    0.01040    0.00507
 51 Cu   -0.03234    0.02335   -0.02276
 52 Cu    0.00501    0.00694    0.00446
 53 Cu   -0.03763   -0.01391    0.03918
 54 Cl    0.04574   -0.02353    0.07705
 55 Cl   -0.04987    0.04101   -0.08534
 56 Cl    0.01328   -0.00369   -0.05350
 57 Cl   -0.02435    0.00225    0.05928
 58 Cl   -0.04013    0.00260    0.03002
 59 Cl    0.04608   -0.00708   -0.03039
 60 Cl   -0.02806    0.00364    0.00575
 61 Cl    0.03579    0.01210   -0.02149
 62 Cl    0.01717    0.02738   -0.03839
 63 Cl   -0.00943   -0.04585    0.02820
 64 Cl    0.00789   -0.02653    0.04511
 65 Cl   -0.01589    0.01462   -0.01811
 66 Cl   -0.06994   -0.05480   -0.00825
 67 Cl    0.06299    0.05373   -0.04469

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                         Cl            
                             Cl        
                                       
             Cl       Cl               
            Cu  ClCu     Cu            
                         Cl            
         Clu    CCu   CCu    Cu        
        Cu    CCu    Cu    Cu          
                                       
            Cu    CCu    Cu            
          Cu    Cu    CCu    Cu        
                                       
        Cu    CCu    Cu    Cu          
            Cu    CCu    Cu            
                                       
          Cu    Cu    CCu    Cu        
        Cu    Cu    CCu    Cul         
            Cl Cu                      
            Cu     CuCl  Cu            
               Cl       Cl             
                                       
        Cl                             
            Cl                         
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.854900    1.821519    9.978807    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.572470    0.509820   11.842203    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.162556    0.504627   11.817417    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.890409    1.829247   13.679656    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.587462    0.534649   15.529920    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.193445    0.535917   15.542608    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.888834    1.845985   17.412499    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.568197    0.534643   19.232833    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.132710    0.574246   19.362043    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.558421    3.146328   11.867054    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.586716    3.140259   15.529895    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.576917    3.136410   19.260255    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.077207    1.819772   10.088380    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.779983    0.516105   11.877517    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.112392    1.834471   13.700543    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808310    0.537735   15.543870    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.131855    1.845450   17.388594    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.796363    0.558011   19.219096    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.460188    1.834844    9.933758    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.457064    4.428831    9.872061    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.190241    3.135600   11.811125    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.783811    3.153630   11.834910    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.493617    1.839488   13.688563    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.506921    4.450086   13.704687    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.185161    3.150490   15.532151    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.807730    3.143100   15.549112    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.470304    1.852032   17.401973    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.500149    4.466599   17.421825    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.239666    3.172037   19.369597    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.800200    3.172973   19.208386    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.899538    4.426068   10.014372    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.891429    7.035844   10.026237    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.562886    5.751450   11.845870    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.220869    5.745101   11.832043    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.884632    4.456881   13.688919    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.884494    7.062158   13.691606    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.580560    5.767240   15.534981    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.197545    5.762684   15.547518    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.910771    4.447985   17.401594    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.913141    7.083705   17.361923    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.613196    5.780256   19.147653    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.231522    5.764627   19.311538    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.118066    4.462518    9.975849    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.122581    7.068154   10.006194    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.805304    5.755734   11.826469    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.107088    4.460461   13.706384    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.104431    7.066403   13.707457    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.799784    5.771007   15.556582    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.136530    4.455161   17.362816    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.119201    7.090140   17.392424    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.841195    5.781615   19.255286    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.559980    7.024450    9.873230    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.497347    7.064001   13.692581    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.527143    7.096031   17.419525    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.179477    4.443872   21.082064    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.468187    3.148741    8.088561    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.057805   -0.675234   21.119059    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.615705    8.287853    8.123564    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.596468    4.525835   20.865644    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.085653    3.072784    8.368764    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.348759    0.576531    8.432539    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.331435    7.012790   20.804188    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.038860    1.859595   20.829628    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.641066    5.750032    8.404319    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.470347    5.733967    7.947811    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.205849    1.856125   21.285271    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.436926    4.715699   23.183822    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.307126    2.928523    6.083151    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:53:02 -4597.836229  -2.73
iter:   2 04:54:16 -4597.789245  -3.72  -2.67
iter:   3 04:55:25 -4597.777219c -3.94  -2.73
iter:   4 04:56:22 -4597.701251c -4.25  -2.74
iter:   5 04:57:20 -4597.690730c -4.64  -3.06
iter:   6 04:58:22 -4597.688925c -4.28  -3.17
iter:   7 04:59:24 -4597.691511c -5.02  -3.33
iter:   8 05:00:30 -4597.687349c -5.07  -3.36
iter:   9 05:01:29 -4597.685323c -5.52  -3.60
iter:  10 05:02:41 -4597.684618c -6.14  -3.84
iter:  11 05:03:42 -4597.684309c -5.86  -3.97
iter:  12 05:04:54 -4597.684156c -6.73  -4.15c
iter:  13 05:06:06 -4597.684210c -6.82  -4.30c
iter:  14 05:07:05 -4597.684172c -7.22  -4.43c
iter:  15 05:08:37 -4597.684200c -7.24  -4.49c
iter:  16 05:09:58 -4597.684170c -7.61c -4.57c

Converged after 16 iterations.

Dipole moment: (-48.617998, -37.576408, -0.208057) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +543.973668
Potential:     -565.850413
External:        +0.000000
XC:            -4574.758809
Entropy (-ST):   -0.681256
Local:           -0.707988
--------------------------
Free energy:   -4598.024798
Extrapolated:  -4597.684170

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.72562    1.85258
  0   345     -0.68393    1.78452
  0   346     -0.59966    1.56195
  0   347     -0.48253    1.05002

  1   344     -0.68738    1.79108
  1   345     -0.54591    1.35133
  1   346     -0.51539    1.21109
  1   347     -0.29968    0.30157


Fermi level: -0.47252

No gap

Forces in eV/Ang:
  0 Cu    0.01273   -0.00372   -0.00899
  1 Cu    0.02742   -0.03922    0.01861
  2 Cu    0.04485    0.00462   -0.02988
  3 Cu    0.00640    0.00660    0.01937
  4 Cu   -0.01095   -0.01140   -0.00263
  5 Cu   -0.00160   -0.01040   -0.00847
  6 Cu    0.02321   -0.01361    0.00472
  7 Cu    0.00429   -0.01603    0.02755
  8 Cu    0.03673   -0.02316    0.01568
  9 Cu    0.03145   -0.02468    0.01656
 10 Cu    0.00142    0.01737    0.02445
 11 Cu   -0.00743    0.00955   -0.03193
 12 Cu    0.02243    0.02330    0.00954
 13 Cu    0.02444    0.02723    0.00750
 14 Cu   -0.01364    0.00671   -0.02155
 15 Cu   -0.00899    0.00475   -0.00525
 16 Cu   -0.03472   -0.01149   -0.01256
 17 Cu   -0.00439   -0.00965   -0.01789
 18 Cu    0.00493   -0.00191    0.00621
 19 Cu    0.02522    0.04561   -0.00962
 20 Cu    0.01563    0.00977   -0.03463
 21 Cu   -0.02868    0.00072   -0.01214
 22 Cu   -0.04247    0.00188   -0.00379
 23 Cu   -0.02469   -0.01310   -0.02739
 24 Cu    0.02576    0.01020    0.02419
 25 Cu   -0.01804    0.00918   -0.01519
 26 Cu    0.01330    0.01077    0.02199
 27 Cu   -0.01279   -0.01095    0.02613
 28 Cu   -0.03052   -0.05057    0.02018
 29 Cu    0.01824   -0.01993   -0.04449
 30 Cu   -0.01354   -0.00781    0.03995
 31 Cu    0.01377    0.03529    0.01085
 32 Cu    0.01857    0.02125    0.03239
 33 Cu    0.00106   -0.00434   -0.01477
 34 Cu    0.01932   -0.01061    0.01323
 35 Cu    0.00822   -0.00664    0.00200
 36 Cu    0.01407   -0.00629    0.02379
 37 Cu    0.04382   -0.00566    0.00402
 38 Cu    0.02491   -0.00066    0.01729
 39 Cu   -0.02907   -0.02849   -0.00423
 40 Cu   -0.01015   -0.02839   -0.00854
 41 Cu   -0.01052    0.02433    0.00853
 42 Cu    0.00395   -0.00835    0.03742
 43 Cu   -0.00545    0.00685   -0.01797
 44 Cu   -0.02463    0.01151   -0.01077
 45 Cu   -0.00328   -0.02002   -0.02327
 46 Cu    0.01187    0.01126    0.00162
 47 Cu   -0.00068   -0.00272   -0.02088
 48 Cu   -0.03242    0.01862   -0.00620
 49 Cu   -0.02988    0.03785   -0.00813
 50 Cu   -0.01240    0.01585   -0.00013
 51 Cu   -0.04563    0.02181   -0.01528
 52 Cu    0.00257    0.01311    0.01163
 53 Cu   -0.04033   -0.00681    0.03514
 54 Cl    0.02981    0.00244    0.07643
 55 Cl    0.01027    0.03271   -0.01634
 56 Cl    0.02473   -0.02587   -0.06119
 57 Cl   -0.03439    0.00731    0.06186
 58 Cl   -0.03662   -0.01509    0.00934
 59 Cl    0.05044    0.01243   -0.01329
 60 Cl   -0.02281    0.00792    0.00509
 61 Cl    0.03264    0.01381   -0.01643
 62 Cl    0.02620    0.03617   -0.03226
 63 Cl   -0.01385   -0.05423    0.02072
 64 Cl    0.00350   -0.03195    0.04208
 65 Cl   -0.01317    0.02399   -0.02671
 66 Cl   -0.05895   -0.05734    0.05639
 67 Cl    0.00542    0.04454   -0.18299

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                         Cl            
                             Cl        
                                       
             Cl       Cl               
            Cu  ClCu     Cu            
                         Cl            
         Clu    CCu   CCu    Cu        
        Cu    CCu    Cu    Cu          
                                       
            CCu   CCu    Cu            
          Cu    CCu   CCu    Cu        
                                       
        Cu    CCu    Cu    Cu          
            Cu    CCu    Cu            
                                       
          Cu    Cu    CCu    Cu        
        Cu    CCu   CCu    Cul         
            Cl                         
            Cu     CuCl  Cu            
               Cl       Cl             
                                       
        Cl                             
            Cl                         
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.874548    1.823314    9.961343    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.592791    0.507168   11.844731    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.176364    0.514006   11.816203    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.890482    1.837296   13.683745    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.591178    0.536050   15.528408    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.191951    0.533022   15.542803    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.895849    1.839583   17.402081    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.571168    0.528658   19.218473    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.135837    0.567192   19.359464    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.569614    3.141692   11.869487    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.592506    3.147692   15.533860    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.583744    3.128343   19.242511    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.103047    1.832375   10.094487    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.796959    0.528049   11.883517    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.110290    1.841324   13.700176    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.809794    0.528532   15.537872    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.129365    1.835662   17.381243    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.794052    0.546275   19.211422    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.488813    1.835285    9.948941    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.449240    4.429132    9.874091    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.188213    3.136183   11.804784    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.777755    3.154245   11.837575    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.481586    1.839399   13.690038    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.497804    4.448570   13.695906    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.194741    3.151454   15.539985    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.811103    3.136609   15.548322    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.480255    1.846396   17.402034    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.501861    4.464291   17.425315    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.248027    3.170790   19.369907    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.803199    3.173596   19.202585    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.893602    4.426942   10.026376    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.894241    7.050452   10.034496    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.564569    5.762179   11.855456    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.211995    5.750951   11.831879    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.881977    4.463156   13.689905    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.883088    7.070557   13.697064    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.583155    5.761131   15.537643    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.209707    5.761887   15.546531    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.916068    4.446534   17.398924    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.896189    7.071540   17.355966    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.587368    5.767197   19.142432    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.203127    5.765957   19.297246    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.110088    4.471312    9.995286    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.118508    7.073073   10.020243    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.797935    5.762450   11.836960    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.101033    4.452128   13.702583    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.101357    7.063894   13.709453    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.800408    5.764053   15.553467    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.126363    4.460156   17.360239    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.098830    7.092689   17.392178    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.821577    5.778748   19.273660    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.555323    7.030730    9.874907    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.499175    7.067274   13.693777    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.514586    7.086350   17.421959    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.192470    4.413752   21.100208    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.464373    3.182269    8.071389    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.073250   -0.690471   21.100338    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.597436    8.304958    8.145552    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.579102    4.527211   20.867210    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.104415    3.069736    8.368003    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.351902    0.579639    8.426797    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.330929    7.014938   20.807201    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.049774    1.845502   20.809611    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.632199    5.760434    8.423536    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.491340    5.734494    7.953332    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.183301    1.852408   21.282793    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.418618    4.761207   23.204855    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.316532    2.879194    6.038274    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:11:43 -4598.047977  -2.41
iter:   2 05:12:52 -4597.800705  -3.10  -2.42
iter:   3 05:13:51 -4597.714084c -4.19  -2.67
iter:   4 05:14:51 -4597.741872c -4.31  -2.94
iter:   5 05:16:07 -4597.709201c -5.25  -2.86
iter:   6 05:17:29 -4597.700473c -4.33  -3.05
iter:   7 05:18:50 -4597.700892c -5.02  -3.34
iter:   8 05:19:49 -4597.699178c -5.61  -3.37
iter:   9 05:20:47 -4597.700128c -5.03  -3.52
iter:  10 05:21:47 -4597.699595c -6.30  -3.75
iter:  11 05:22:46 -4597.698439c -5.27  -3.83
iter:  12 05:23:49 -4597.698499c -6.23  -4.06c
iter:  13 05:24:47 -4597.698423c -6.65  -4.13c
iter:  14 05:26:01 -4597.698489c -6.61  -4.18c
iter:  15 05:27:07 -4597.698474c -6.96  -4.36c
iter:  16 05:28:33 -4597.698467c -7.84c -4.51c

Converged after 16 iterations.

Dipole moment: (-46.849183, -37.390181, -0.159797) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +544.338368
Potential:     -566.196842
External:        +0.000000
XC:            -4574.790391
Entropy (-ST):   -0.683748
Local:           -0.707728
--------------------------
Free energy:   -4598.040341
Extrapolated:  -4597.698467

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.74044    1.85196
  0   345     -0.70075    1.78751
  0   346     -0.61357    1.55733
  0   347     -0.49695    1.04581

  1   344     -0.70303    1.79179
  1   345     -0.56367    1.36224
  1   346     -0.52458    1.18193
  1   347     -0.32365    0.32456


Fermi level: -0.48778

No gap

Forces in eV/Ang:
  0 Cu    0.02755    0.02071   -0.04361
  1 Cu   -0.00363    0.00175    0.00691
  2 Cu    0.01018   -0.01130   -0.00053
  3 Cu    0.01057   -0.01146    0.02595
  4 Cu   -0.04031   -0.01692    0.00754
  5 Cu    0.00152   -0.01032   -0.00853
  6 Cu    0.02285   -0.00538    0.03552
  7 Cu   -0.01043   -0.00430    0.03464
  8 Cu    0.02621    0.00407    0.01507
  9 Cu   -0.00284    0.00658    0.02246
 10 Cu   -0.02193   -0.01735    0.02130
 11 Cu    0.00301    0.03262   -0.00912
 12 Cu    0.00239    0.01188   -0.00322
 13 Cu   -0.00735   -0.00689    0.01416
 14 Cu    0.01517   -0.01841   -0.00701
 15 Cu   -0.03605    0.03458    0.00901
 16 Cu   -0.00515    0.01645   -0.01653
 17 Cu    0.00702   -0.00138   -0.00869
 18 Cu   -0.00529    0.02254   -0.02814
 19 Cu    0.03131    0.04821   -0.03616
 20 Cu    0.02071    0.01959   -0.00163
 21 Cu    0.00830    0.01214   -0.01298
 22 Cu    0.02057    0.00073   -0.00303
 23 Cu    0.00176   -0.01268    0.01176
 24 Cu   -0.00278    0.01156   -0.01088
 25 Cu   -0.03343    0.02553   -0.02701
 26 Cu   -0.01923    0.02502    0.00831
 27 Cu   -0.01574   -0.01541    0.02226
 28 Cu   -0.04500   -0.05166    0.03922
 29 Cu    0.03715   -0.03573   -0.03217
 30 Cu   -0.02200   -0.00362   -0.02052
 31 Cu   -0.00107    0.01965   -0.01615
 32 Cu   -0.00878   -0.00763    0.02636
 33 Cu    0.02935   -0.01691    0.00555
 34 Cu    0.03195   -0.02562    0.02212
 35 Cu    0.03722   -0.03307   -0.00659
 36 Cu   -0.01577    0.01254   -0.00366
 37 Cu   -0.01806   -0.00190   -0.00018
 38 Cu   -0.00640   -0.01073    0.02473
 39 Cu    0.00259    0.00802   -0.00744
 40 Cu    0.01500   -0.01617   -0.00082
 41 Cu    0.00233   -0.01019    0.03398
 42 Cu   -0.00235   -0.03440    0.00271
 43 Cu    0.01882   -0.00261   -0.03133
 44 Cu   -0.02383    0.00170   -0.03814
 45 Cu    0.02341    0.01926   -0.01855
 46 Cu    0.03767    0.01949   -0.00796
 47 Cu   -0.00636    0.00921   -0.03299
 48 Cu   -0.00688   -0.01791   -0.00319
 49 Cu    0.00526    0.00085   -0.00386
 50 Cu   -0.02731    0.00512    0.00495
 51 Cu   -0.03312    0.00152   -0.01188
 52 Cu    0.00083    0.01094    0.00799
 53 Cu   -0.01301    0.00713    0.00398
 54 Cl    0.03347    0.04451    0.09043
 55 Cl   -0.05058   -0.01624   -0.02688
 56 Cl    0.03554   -0.05094   -0.05990
 57 Cl   -0.03971    0.00612    0.06446
 58 Cl   -0.01297   -0.03019   -0.02907
 59 Cl    0.02810    0.03363    0.03316
 60 Cl   -0.01130   -0.01297    0.03422
 61 Cl    0.01824    0.01645   -0.02328
 62 Cl    0.02880    0.03632    0.00064
 63 Cl   -0.02122   -0.03653    0.01367
 64 Cl    0.00507   -0.02046    0.05037
 65 Cl   -0.00643    0.03642   -0.03685
 66 Cl   -0.06970   -0.07176    0.02168
 67 Cl    0.04332    0.05957   -0.07928

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                         Cl            
                             Cl        
                                       
             Cl       Cl               
            Cu  ClCu     Cu            
                         Cl            
         Clu    CCu   CCu    Cu        
        Cu    CCu    Cu    Cu          
                                       
            CCu   CCu    Cu            
          Cu    CCu   CCu    Cu        
                                       
        Cu    CCu    Cu    Cu          
            Cu    CCu    Cu            
                                       
          Cu    Cu    CCu    Cu        
        Cu    CCu   CCu    Cul         
            Cl                         
            Cu     CuCl  Cu            
               Cl       Cl             
                                       
        Cl                             
            Cl                         
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.875855    1.824433    9.956423    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.596807    0.502341   11.848625    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.181214    0.514462   11.813856    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.889548    1.837701   13.686321    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.587133    0.535790   15.528221    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.190506    0.532263   15.542093    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.897358    1.837467   17.403063    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.569938    0.529855   19.217756    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.139800    0.562145   19.355791    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.572534    3.138512   11.871414    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.591937    3.148679   15.538004    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.582288    3.131180   19.239833    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.102618    1.835713   10.098855    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.799464    0.529605   11.885236    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.107407    1.841986   13.696043    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.807661    0.530327   15.536805    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.126691    1.835889   17.379580    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.792857    0.546294   19.208753    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.488000    1.837036    9.946943    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.453059    4.432703    9.878786    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.188308    3.135461   11.800528    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.774330    3.155976   11.834317    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.476552    1.838816   13.689299    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.495495    4.446890   13.692658    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.197392    3.152893   15.542660    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.808615    3.138155   15.545321    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.481276    1.849983   17.403037    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.501928    4.464977   17.430092    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.243617    3.166834   19.366442    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.801278    3.176802   19.202390    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.895660    4.421781   10.025239    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.896100    7.052728   10.035757    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.565990    5.762552   11.858817    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.212323    5.747922   11.831728    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.884776    4.461506   13.691978    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.885442    7.068440   13.697684    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.586227    5.760503   15.541606    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.215098    5.762139   15.546995    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.919771    4.444853   17.403301    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.893340    7.070052   17.354922    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.589351    5.763533   19.138020    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.203345    5.765552   19.300063    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.111630    4.468173    9.997872    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.120068    7.071377   10.020871    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.796158    5.764335   11.835744    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.101612    4.450941   13.698737    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.105271    7.064128   13.709805    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.802243    5.764121   15.550177    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.123439    4.462527   17.359540    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.095210    7.097848   17.389475    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.820652    5.778893   19.275705    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.549981    7.036158    9.878362    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.501036    7.068437   13.694693    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.509689    7.085777   17.424960    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.207936    4.421925   21.121308    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.449049    3.177010    8.047923    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.071972   -0.690389   21.099805    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.595664    8.303791    8.151947    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.573101    4.524637   20.870376    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.111636    3.071124    8.366042    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.350904    0.582226    8.426819    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.333432    7.014969   20.806028    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.048563    1.848707   20.805933    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.634741    5.755878    8.428812    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.480401    5.730187    7.963191    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.191293    1.854960   21.276961    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.398155    4.716980   23.201802    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.334934    2.922830    6.025015    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:30:10 -4597.766216  -3.18
iter:   2 05:31:12 -4597.745872  -4.00  -2.89
iter:   3 05:32:10 -4597.744678c -4.49  -2.99
iter:   4 05:33:13 -4597.724621c -5.06  -3.01
iter:   5 05:34:12 -4597.724204c -4.59  -3.24
iter:   6 05:35:11 -4597.723653c -4.89  -3.32
iter:   7 05:36:31 -4597.721611c -5.06  -3.35
iter:   8 05:37:57 -4597.720096c -6.04  -3.64
iter:   9 05:39:02 -4597.719522c -5.60  -3.75
iter:  10 05:39:59 -4597.719344c -6.56  -4.07c
iter:  11 05:40:55 -4597.719311c -6.88  -4.23c
iter:  12 05:41:51 -4597.719238c -6.61  -4.31c
iter:  13 05:42:46 -4597.719260c -6.59  -4.40c
iter:  14 05:43:57 -4597.719246c -7.51c -4.47c

Converged after 14 iterations.

Dipole moment: (-46.208367, -37.338404, -0.150529) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +544.909935
Potential:     -566.605903
External:        +0.000000
XC:            -4574.990666
Entropy (-ST):   -0.671113
Local:           -0.697056
--------------------------
Free energy:   -4598.054802
Extrapolated:  -4597.719246

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.70277    1.85883
  0   345     -0.66569    1.80174
  0   346     -0.57544    1.57314
  0   347     -0.45139    1.03192

  1   344     -0.65924    1.78992
  1   345     -0.52355    1.37371
  1   346     -0.48567    1.20058
  1   347     -0.28104    0.32503


Fermi level: -0.44500

No gap

Forces in eV/Ang:
  0 Cu    0.02434    0.01891   -0.02493
  1 Cu   -0.01162    0.02619   -0.01003
  2 Cu   -0.00772   -0.00802    0.01158
  3 Cu    0.00984   -0.01181    0.02531
  4 Cu   -0.02880   -0.01192    0.00436
  5 Cu   -0.00525   -0.00607   -0.00336
  6 Cu    0.00835   -0.00625    0.02562
  7 Cu   -0.00763   -0.00017    0.03171
  8 Cu    0.00643    0.01726    0.02015
  9 Cu   -0.00341    0.01572    0.01360
 10 Cu   -0.02294   -0.02233    0.00312
 11 Cu   -0.00281    0.01620   -0.01643
 12 Cu    0.01373   -0.01058   -0.00734
 13 Cu   -0.01158   -0.01550    0.00304
 14 Cu    0.02620   -0.01711    0.01665
 15 Cu   -0.03015    0.03264    0.00152
 16 Cu    0.00673    0.01711   -0.01281
 17 Cu    0.01774   -0.00225   -0.00787
 18 Cu    0.00648    0.03320   -0.01506
 19 Cu    0.02683    0.02819   -0.01747
 20 Cu    0.00968    0.01039    0.01047
 21 Cu    0.01924    0.00660    0.00677
 22 Cu    0.03690    0.00484   -0.00254
 23 Cu    0.01670   -0.00435    0.02427
 24 Cu   -0.01906    0.00564   -0.01943
 25 Cu   -0.01902    0.02623   -0.02545
 26 Cu   -0.02151    0.01301   -0.00314
 27 Cu   -0.00797   -0.00627    0.00910
 28 Cu   -0.03584   -0.03413    0.03044
 29 Cu    0.02810   -0.03128   -0.00686
 30 Cu   -0.01915    0.01001   -0.02277
 31 Cu   -0.01401    0.00905   -0.00583
 32 Cu   -0.01008   -0.01261    0.00717
 33 Cu    0.01830   -0.00511    0.00872
 34 Cu    0.01673   -0.02480    0.02494
 35 Cu    0.03177   -0.03013    0.00442
 36 Cu   -0.02541    0.00947   -0.02451
 37 Cu   -0.03498   -0.00531    0.00079
 38 Cu   -0.01588   -0.00698   -0.00211
 39 Cu    0.00999    0.01709   -0.00360
 40 Cu   -0.00375    0.00831    0.01411
 41 Cu   -0.00005   -0.02119    0.03019
 42 Cu    0.00275   -0.01790    0.01698
 43 Cu    0.01859   -0.01456   -0.00735
 44 Cu   -0.00738    0.00369   -0.02797
 45 Cu    0.02617    0.02498   -0.00086
 46 Cu    0.02622    0.01446   -0.00521
 47 Cu   -0.00911    0.00650   -0.02556
 48 Cu   -0.00344   -0.02102   -0.00407
 49 Cu    0.01290   -0.02431    0.00400
 50 Cu   -0.02544   -0.00093   -0.00126
 51 Cu   -0.00764   -0.00677   -0.00354
 52 Cu    0.00704    0.00575    0.00469
 53 Cu    0.00401    0.00429   -0.01433
 54 Cl    0.00926    0.02245    0.07020
 55 Cl   -0.02265   -0.01280   -0.03310
 56 Cl    0.03694   -0.04014   -0.04608
 57 Cl   -0.04746    0.00225    0.02131
 58 Cl    0.00149   -0.02352   -0.02716
 59 Cl    0.00993    0.03123    0.02281
 60 Cl   -0.02073   -0.01127    0.01480
 61 Cl    0.02889    0.01104   -0.01386
 62 Cl    0.02645    0.02050    0.00296
 63 Cl   -0.02240   -0.01167    0.00314
 64 Cl    0.00868   -0.00752    0.01579
 65 Cl   -0.00503    0.02972   -0.02433
 66 Cl   -0.05973   -0.05845    0.05685
 67 Cl    0.03614    0.04878   -0.09305

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                         Cl            
                             Cl        
                                       
             Cl       Cl               
            Cu  ClCu     Cu            
                         Cl            
         Clu    CCu   CCu    Cu        
        Cu    CCu    Cu    Cu          
                                       
            CCu   CCu    Cu            
          Cu    CCu   CCu    Cu        
                                       
        Cu    CCu   CCu    Cu          
            Cu    CCu   CCu            
                                       
          Cu    Cu    CCu    Cu        
         Cu   CCu   CCu    Cul         
            Cl                         
            Cu     CuCl  Cu            
               Cl       Cl             
                                       
        Cl                             
            Cl                         
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.878195    1.826438    9.947608    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.604003    0.493692   11.855599    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.189902    0.515278   11.809650    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.887875    1.838426   13.690936    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.579887    0.535325   15.527886    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.187917    0.530904   15.540820    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.900062    1.833678   17.404821    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.567734    0.532000   19.216470    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.146900    0.553104   19.349211    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.577764    3.132815   11.874868    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.590917    3.150447   15.545429    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.579678    3.136264   19.235036    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.101849    1.841694   10.106680    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.803951    0.532393   11.888314    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.102242    1.843173   13.688639    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.803840    0.533543   15.534895    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.121899    1.836295   17.376600    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.790715    0.546329   19.203971    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.486543    1.840175    9.943364    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.459902    4.439102    9.887197    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.188479    3.134167   11.792903    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.768192    3.159078   11.828480    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.467535    1.837772   13.687975    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.491358    4.443880   13.686838    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.202140    3.155472   15.547452    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.804159    3.140925   15.539945    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.483107    1.856409   17.404833    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.502046    4.466206   17.438651    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.235717    3.159748   19.360236    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.797835    3.182547   19.202041    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.899345    4.412533   10.023201    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.899430    7.056805   10.038017    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.568536    5.763220   11.864839    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.212911    5.742495   11.831456    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.889791    4.458550   13.695692    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.889659    7.064646   13.698796    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.591730    5.759377   15.548707    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.224756    5.762589   15.547826    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.926404    4.441840   17.411141    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.888236    7.067388   17.353051    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.592904    5.756969   19.130115    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.203736    5.764827   19.305110    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.114393    4.462549   10.002504    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.122861    7.068338   10.021997    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.792976    5.767713   11.833566    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.102651    4.448815   13.691846    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.112283    7.064546   13.710436    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.805530    5.764242   15.544283    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.118202    4.466774   17.358287    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.088723    7.107090   17.384634    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.818995    5.779153   19.279369    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.540410    7.045883    9.884552    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.504370    7.070519   13.696335    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.500916    7.084752   17.430335    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.235642    4.436567   21.159110    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.421596    3.167589    8.005882    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.069682   -0.690242   21.098849    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.592489    8.301701    8.163404    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.562351    4.520026   20.876047    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.124572    3.073611    8.362528    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.349117    0.586860    8.426858    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.337917    7.015025   20.803926    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.046394    1.854450   20.799343    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.639295    5.747714    8.438263    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.460802    5.722470    7.980852    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.205609    1.859532   21.266513    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.361495    4.637747   23.196333    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.367901    3.001005    6.001261    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:45:36 -4597.873137  -2.65
iter:   2 05:46:38 -4597.780470  -3.58  -2.67
iter:   3 05:47:40 -4597.776583c -4.23  -2.86
iter:   4 05:48:42 -4597.754099c -4.61  -2.88
iter:   5 05:49:48 -4597.753273c -4.08  -2.99
iter:   6 05:50:52 -4597.747535c -4.36  -3.07
iter:   7 05:52:00 -4597.745058c -5.06  -3.18
iter:   8 05:53:04 -4597.740557c -4.90  -3.26
iter:   9 05:54:06 -4597.738297c -5.53  -3.53
iter:  10 05:55:18 -4597.737304c -5.68  -3.61
iter:  11 05:56:27 -4597.736987c -6.11  -3.81
iter:  12 05:57:24 -4597.737105c -6.50  -4.07c
iter:  13 05:58:25 -4597.736890c -6.98  -4.13c
iter:  14 05:59:29 -4597.736961c -6.55  -4.30c
iter:  15 06:00:28 -4597.736894c -7.18  -4.54c
iter:  16 06:01:26 -4597.736938c -6.78  -4.62c
iter:  17 06:02:22 -4597.736967c -7.88c -4.73c

Converged after 17 iterations.

Dipole moment: (-45.023264, -37.237770, -0.124385) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +546.796924
Potential:     -568.021210
External:        +0.000000
XC:            -4575.490618
Entropy (-ST):   -0.649863
Local:           -0.697131
--------------------------
Free energy:   -4598.061899
Extrapolated:  -4597.736967

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.63107    1.87193
  0   345     -0.59654    1.82376
  0   346     -0.50098    1.59839
  0   347     -0.36535    1.01246

  1   344     -0.57484    1.78564
  1   345     -0.44707    1.39782
  1   346     -0.41028    1.23276
  1   347     -0.19972    0.32729


Fermi level: -0.36286

No gap

Forces in eV/Ang:
  0 Cu    0.02166    0.01665    0.01523
  1 Cu   -0.03031    0.06547   -0.03984
  2 Cu   -0.03891   -0.00372    0.03303
  3 Cu    0.00860   -0.01246    0.02342
  4 Cu   -0.00957   -0.00514    0.00539
  5 Cu   -0.01489    0.00494    0.01166
  6 Cu   -0.01300   -0.00547    0.00697
  7 Cu   -0.00165    0.00476    0.02275
  8 Cu   -0.02485    0.04501    0.02530
  9 Cu   -0.00575    0.03257   -0.00420
 10 Cu   -0.02285   -0.03141   -0.02290
 11 Cu   -0.01314   -0.00945   -0.03300
 12 Cu    0.03084   -0.05037   -0.01004
 13 Cu   -0.02029   -0.03206   -0.01329
 14 Cu    0.04184   -0.01739    0.05329
 15 Cu   -0.02092    0.03146   -0.00494
 16 Cu    0.02522    0.01817   -0.01031
 17 Cu    0.03341   -0.00324   -0.01195
 18 Cu    0.02103    0.05742    0.00559
 19 Cu    0.01613   -0.01175    0.02228
 20 Cu   -0.00507   -0.00400    0.03052
 21 Cu    0.03373   -0.00309    0.04034
 22 Cu    0.06738    0.01362   -0.00593
 23 Cu    0.04192    0.00871    0.03896
 24 Cu   -0.04618   -0.00419   -0.02664
 25 Cu    0.00314    0.02523   -0.01830
 26 Cu   -0.03001   -0.00596   -0.02498
 27 Cu    0.00153    0.00837   -0.01336
 28 Cu   -0.01874   -0.00149    0.00619
 29 Cu    0.01392   -0.02677    0.01554
 30 Cu   -0.01134    0.03112   -0.01501
 31 Cu   -0.03359   -0.00931    0.01591
 32 Cu   -0.01135   -0.02069   -0.02241
 33 Cu    0.00419    0.01379    0.01629
 34 Cu   -0.00692   -0.02167    0.02520
 35 Cu    0.02273   -0.02659    0.01665
 36 Cu   -0.03889    0.00633   -0.05617
 37 Cu   -0.06646   -0.01247    0.00717
 38 Cu   -0.02732   -0.00071   -0.04831
 39 Cu    0.02447    0.03464    0.00118
 40 Cu   -0.03282    0.05255    0.03436
 41 Cu    0.00141   -0.04397    0.02136
 42 Cu    0.01209    0.00686    0.04403
 43 Cu    0.01780   -0.03311    0.03590
 44 Cu    0.01830    0.00497   -0.00833
 45 Cu    0.02901    0.03552    0.02433
 46 Cu    0.00743    0.00788   -0.00719
 47 Cu   -0.01339    0.00179   -0.01141
 48 Cu    0.00357   -0.02800   -0.00361
 49 Cu    0.03014   -0.06438    0.01719
 50 Cu   -0.02372   -0.00973   -0.02868
 51 Cu    0.03377   -0.02509    0.01104
 52 Cu    0.01599   -0.00639   -0.00717
 53 Cu    0.03386    0.00005   -0.04572
 54 Cl   -0.03466   -0.00669    0.06476
 55 Cl    0.03074   -0.01340   -0.03911
 56 Cl    0.03188   -0.04433   -0.03107
 57 Cl   -0.05408    0.01977   -0.03660
 58 Cl    0.03044   -0.01080   -0.01424
 59 Cl   -0.02825    0.02491   -0.00432
 60 Cl   -0.02822   -0.02083   -0.01422
 61 Cl    0.03881    0.01158    0.00791
 62 Cl    0.02609   -0.00886    0.01750
 63 Cl   -0.02937    0.03298   -0.02235
 64 Cl    0.00674   -0.00251   -0.03942
 65 Cl    0.00222    0.03456   -0.00293
 66 Cl   -0.02868   -0.03151    0.10943
 67 Cl   -0.00440    0.01631   -0.13069

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                         Cl            
                             Cl        
                                       
             Cl       Cl               
            Cu  ClCu     Cu            
                         Cl            
         Clu    CCu   CCu   Cu         
        Cu    CCu    Cu    Cu          
                                       
            CCu   CCu    Cu            
          Cu    CCu   CCu    Cu        
                                       
        Cu    CCu   CCu    Cu          
            Cu    CCu    Cu            
                                       
          Cu    Cu    CCu    Cu        
         Cu   CCu   CCu    Cul         
            Cl                         
            Cu     CuCl  Cu            
               Cl       Cl             
                                       
        Cl                             
            Cl                         
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.893724    1.834019    9.933738    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.607724    0.501806   11.852718    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.192212    0.517808   11.813101    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.889695    1.839959   13.694906    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.575879    0.533380   15.529247    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.186305    0.529405   15.541500    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.900057    1.830953   17.405833    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.563108    0.525905   19.219495    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.143641    0.555920   19.344731    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.579599    3.137898   11.871581    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.588159    3.147677   15.547089    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.583358    3.131252   19.238122    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.113504    1.842880   10.103326    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.808476    0.532778   11.889070    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.108110    1.842887   13.690974    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.800132    0.536483   15.535382    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.123631    1.835457   17.376309    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.788297    0.541335   19.202144    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.499090    1.850899    9.950345    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.456561    4.440145    9.887463    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.187534    3.137970   11.792257    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.772137    3.161693   11.830271    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.473400    1.839595   13.686773    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.493542    4.443250   13.689100    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.199984    3.156266   15.546520    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.803823    3.142521   15.537034    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.482129    1.855276   17.403287    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.502785    4.462959   17.441833    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.238331    3.157110   19.362724    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.803243    3.177301   19.208110    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.894602    4.416212   10.014883    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.902201    7.062440   10.039104    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.567089    5.764342   11.863684    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.212761    5.744866   11.833339    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.890090    4.457178   13.698865    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.893918    7.062155   13.699496    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.586428    5.758602   15.546168    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.219328    5.760662   15.549385    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.923326    4.439029   17.409809    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.883696    7.067178   17.352206    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.582030    5.755819   19.134862    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.192975    5.756288   19.301783    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.110436    4.466941   10.000052    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.129086    7.071476   10.023907    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.793596    5.770106   11.832397    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.106328    4.451777   13.690913    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.116172    7.066831   13.709520    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.803910    5.761804   15.541128    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.116067    4.461542   17.362019    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.085294    7.099024   17.386537    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.803634    5.773785   19.289250    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.543336    7.044697    9.891788    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.506446    7.072077   13.696498    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.498175    7.081461   17.426572    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.246072    4.421479   21.190226    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.410613    3.183398    7.978212    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.082890   -0.709940   21.084811    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.575008    8.317991    8.174367    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.555302    4.520892   20.880593    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.133566    3.073144    8.357404    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.356841    0.586277    8.425617    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.331977    7.016097   20.804993    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.051228    1.840690   20.803651    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.634557    5.763018    8.434085    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.474076    5.721558    7.982762    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.191671    1.862562   21.262977    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.339506    4.648637   23.216877    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.384445    2.987133    5.966515    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:03:58 -4597.789756  -2.92
iter:   2 06:04:57 -4597.807167  -3.90  -2.92
iter:   3 06:05:51 -4597.774283c -4.29  -2.87
iter:   4 06:06:46 -4597.758995c -5.38  -3.04
iter:   5 06:07:57 -4597.760168c -4.73  -3.24
iter:   6 06:09:16 -4597.756347c -4.95  -3.30
iter:   7 06:10:15 -4597.756414c -5.50  -3.58
iter:   8 06:11:12 -4597.756013c -5.42  -3.57
iter:   9 06:12:11 -4597.754948c -5.83  -3.71
iter:  10 06:13:10 -4597.754857c -6.97  -4.09c
iter:  11 06:14:10 -4597.754889c -6.14  -4.18c
iter:  12 06:15:18 -4597.754951c -6.68  -4.28c
iter:  13 06:16:41 -4597.754918c -7.77c -4.50c

Converged after 13 iterations.

Dipole moment: (-44.440053, -37.179653, -0.088425) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +546.405256
Potential:     -567.727222
External:        +0.000000
XC:            -4575.405927
Entropy (-ST):   -0.645000
Local:           -0.704525
--------------------------
Free energy:   -4598.077418
Extrapolated:  -4597.754918

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.61488    1.87487
  0   345     -0.58171    1.82984
  0   346     -0.48322    1.60129
  0   347     -0.34473    1.00272

  1   344     -0.55834    1.78975
  1   345     -0.43131    1.41003
  1   346     -0.38929    1.22177
  1   347     -0.18453    0.33692


Fermi level: -0.34418

No gap

Forces in eV/Ang:
  0 Cu    0.01335    0.00670    0.01862
  1 Cu   -0.01887    0.04328   -0.02390
  2 Cu   -0.03519    0.00541    0.01498
  3 Cu    0.01056   -0.01569    0.00400
  4 Cu    0.00979   -0.00805    0.00019
  5 Cu   -0.00685    0.00750    0.01031
  6 Cu   -0.01963   -0.00440    0.00140
  7 Cu    0.00615    0.02247   -0.02382
  8 Cu   -0.01609    0.01637    0.01613
  9 Cu    0.00698    0.01557   -0.00180
 10 Cu   -0.01223   -0.01798   -0.02145
 11 Cu   -0.01459   -0.00361   -0.03703
 12 Cu    0.01104   -0.02728   -0.00287
 13 Cu   -0.01305   -0.01774   -0.01445
 14 Cu    0.02743   -0.01303    0.03557
 15 Cu   -0.00866    0.01509   -0.00501
 16 Cu    0.01240    0.01164    0.00112
 17 Cu    0.03039    0.01061   -0.01943
 18 Cu    0.01563    0.02287   -0.00070
 19 Cu    0.00912   -0.00747    0.02583
 20 Cu   -0.00736   -0.00416    0.02895
 21 Cu    0.03849   -0.00964    0.03390
 22 Cu    0.04001    0.01036   -0.00199
 23 Cu    0.02798    0.02180    0.02177
 24 Cu   -0.03004   -0.01705   -0.01578
 25 Cu    0.00505    0.01622   -0.00255
 26 Cu   -0.01764   -0.00850   -0.01531
 27 Cu   -0.00098    0.00497   -0.01739
 28 Cu   -0.00541    0.02140   -0.03178
 29 Cu   -0.00771   -0.00945    0.01548
 30 Cu    0.00457    0.02905   -0.00680
 31 Cu   -0.02980   -0.02569    0.01579
 32 Cu    0.00783   -0.02103   -0.01967
 33 Cu   -0.00297    0.01047    0.00960
 34 Cu   -0.00766   -0.01341    0.00761
 35 Cu    0.00638   -0.01164    0.01078
 36 Cu   -0.02650    0.00807   -0.03431
 37 Cu   -0.04032   -0.00923    0.00392
 38 Cu   -0.03448    0.00999   -0.03270
 39 Cu    0.01825    0.01857    0.00863
 40 Cu   -0.01602    0.02907    0.00963
 41 Cu   -0.00569   -0.05167   -0.02306
 42 Cu    0.01386   -0.00061    0.03774
 43 Cu   -0.00436   -0.01064    0.02540
 44 Cu    0.01579    0.00000    0.00753
 45 Cu    0.01403    0.02056    0.02044
 46 Cu   -0.00858    0.00832   -0.00242
 47 Cu   -0.01494    0.00871    0.00444
 48 Cu   -0.00131   -0.00899   -0.00477
 49 Cu    0.02095   -0.04003    0.00906
 50 Cu   -0.00898   -0.01375   -0.02105
 51 Cu    0.03086   -0.01333   -0.00819
 52 Cu    0.00693   -0.00992   -0.00918
 53 Cu    0.03162    0.00083   -0.02272
 54 Cl   -0.03672   -0.01836    0.02013
 55 Cl    0.03563    0.00160   -0.03372
 56 Cl    0.04706   -0.01723    0.03319
 57 Cl   -0.04212    0.01084   -0.01310
 58 Cl    0.01383   -0.00489   -0.00665
 59 Cl   -0.02383    0.01525    0.00023
 60 Cl   -0.01239   -0.02427   -0.02593
 61 Cl    0.00913    0.01581    0.02239
 62 Cl    0.01848   -0.00727    0.02501
 63 Cl   -0.02535    0.03111   -0.02331
 64 Cl    0.00031    0.01840   -0.03280
 65 Cl    0.00795   -0.00786    0.03627
 66 Cl   -0.01368   -0.02816    0.14093
 67 Cl    0.00579    0.01696   -0.10871

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                         Cl            
                             Cl        
                      Cl               
             Cl                        
            Cu  ClCu    Cu             
                         Cl            
         Clu    CCu   CCu   Cu         
        Cu    CCu    Cu    Cu          
                                       
            Cu    CCu    Cu            
          Cu    Cu    CCu    Cu        
                                       
        Cu    CCu    Cu    Cu          
            Cu    CCu    Cu            
                Cu           Cu        
          Cu    Cu    CCu              
         Cu   CCu   CCu    Cul         
            Cl                         
             Cu    CuCl   Cu           
               Cl       Cl             
        Cl                             
                                       
            Cl                         
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.955840    1.864346    9.878256    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.622610    0.534258   11.841193    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.201451    0.527928   11.826905    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.896977    1.846091   13.710782    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.559844    0.525601   15.534693    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.179858    0.523409   15.544217    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.900035    1.820052   17.409881    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.544602    0.501525   19.231593    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.130605    0.567185   19.326815    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.586937    3.158228   11.858432    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.577126    3.136597   15.553730    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.598076    3.111205   19.250468    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.160123    1.847626   10.089911    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.826579    0.534314   11.892095    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.131581    1.841745   13.700314    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.785299    0.548247   15.537328    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.130556    1.832107   17.375144    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.778625    0.521363   19.194834    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.549279    1.893794    9.978271    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.443195    4.444319    9.888525    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.183753    3.153179   11.789673    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.787920    3.172154   11.837436    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.496860    1.846888   13.681962    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.502281    4.440731   13.698146    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.191360    3.159446   15.542792    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.802479    3.148907   15.525392    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.478219    1.850744   17.397105    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.505739    4.449967   17.454562    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.248786    3.146558   19.372675    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.824877    3.156316   19.232387    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.875630    4.430926    9.981610    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.913283    7.084982   10.043449    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.561298    5.768830   11.859063    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.212161    5.754350   11.840870    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.891285    4.451691   13.711558    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.910953    7.052190   13.702297    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.565221    5.755502   15.536013    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.197616    5.752956   15.555624    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.911013    4.427783   17.404479    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.865538    7.066341   17.348823    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.538532    5.751219   19.153851    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.149927    5.722128   19.288474    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.094606    4.484507    9.990242    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.153985    7.084032   10.031546    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.796076    5.779681   11.827718    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.121036    4.463628   13.687178    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.131728    7.075969   13.705855    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.797432    5.752051   15.528510    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.107529    4.440616   17.376948    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.071577    7.066760   17.394147    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.742190    5.752313   19.328776    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.555041    7.039949    9.920732    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.514750    7.078308   13.697151    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.487210    7.068297   17.411522    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.287793    4.361127   21.314690    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.366681    3.246636    7.867528    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.135725   -0.788731   21.028657    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.505084    8.383153    8.218222    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.527108    4.524353   20.898778    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.169545    3.071274    8.336910    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.387740    0.583946    8.420652    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.308221    7.020388   20.809264    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.070563    1.785653   20.820880    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.615607    5.824234    8.417369    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.527173    5.717912    7.990403    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.135921    1.874681   21.248835    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.251548    4.692195   23.299051    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.450622    2.931643    5.827530    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:18:27 -4598.296165  -1.71
iter:   2 06:19:25 -4598.395207  -2.73  -2.35
iter:   3 06:20:21 -4598.140834c -3.08  -2.33
iter:   4 06:21:22 -4597.812508  -3.91  -2.42
iter:   5 06:22:23 -4597.786811  -4.08  -2.69
iter:   6 06:23:24 -4597.772960c -3.65  -2.80
iter:   7 06:24:30 -4597.768616c -4.69  -3.01
iter:   8 06:25:29 -4597.771258c -4.14  -3.07
iter:   9 06:26:38 -4597.769166c -5.37  -3.24
iter:  10 06:27:52 -4597.763245c -4.99  -3.31
iter:  11 06:28:55 -4597.763628c -5.49  -3.54
iter:  12 06:29:52 -4597.762619c -5.98  -3.70
iter:  13 06:30:50 -4597.763060c -5.32  -3.77
iter:  14 06:31:56 -4597.762822c -6.69  -3.94
iter:  15 06:32:58 -4597.762887c -6.66  -4.02c
iter:  16 06:33:55 -4597.762664c -6.20  -4.06c
iter:  17 06:34:52 -4597.762614c -6.94  -4.24c
iter:  18 06:36:05 -4597.762617c -7.44c -4.45c

Converged after 18 iterations.

Dipole moment: (-41.305047, -36.678235, 0.076278) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +545.253046
Potential:     -566.803323
External:        +0.000000
XC:            -4575.187293
Entropy (-ST):   -0.627050
Local:           -0.711522
--------------------------
Free energy:   -4598.076142
Extrapolated:  -4597.762617

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.55162    1.88411
  0   345     -0.52320    1.84888
  0   346     -0.41476    1.61066
  0   347     -0.26850    0.97869

  1   344     -0.49608    1.80637
  1   345     -0.37023    1.45209
  1   346     -0.30811    1.17489
  1   347     -0.12558    0.37331


Fermi level: -0.27277

No gap

Forces in eV/Ang:
  0 Cu   -0.00986   -0.01238    0.01590
  1 Cu    0.02666   -0.03934    0.04277
  2 Cu   -0.00654    0.04230   -0.04422
  3 Cu    0.01662   -0.02767   -0.06533
  4 Cu    0.08127   -0.01882   -0.01404
  5 Cu    0.02162    0.01240    0.00904
  6 Cu   -0.05046    0.00297   -0.03092
  7 Cu    0.02546    0.07186   -0.17844
  8 Cu    0.02618   -0.08672   -0.01097
  9 Cu    0.05056   -0.03395    0.00389
 10 Cu    0.02798    0.03163   -0.01880
 11 Cu   -0.01854    0.02210   -0.04982
 12 Cu   -0.05537    0.06318    0.00040
 13 Cu    0.02498    0.03988   -0.01810
 14 Cu   -0.02656    0.00502   -0.03091
 15 Cu    0.04342   -0.04887   -0.00203
 16 Cu   -0.03744   -0.01959    0.04735
 17 Cu    0.01212    0.06103   -0.04058
 18 Cu    0.00956   -0.10593   -0.03927
 19 Cu   -0.02769    0.01868    0.03135
 20 Cu   -0.00463   -0.00429    0.01899
 21 Cu    0.06586   -0.02282    0.01343
 22 Cu   -0.05954    0.00040    0.00753
 23 Cu   -0.02918    0.07156   -0.04928
 24 Cu    0.03192   -0.06567    0.03081
 25 Cu    0.02106   -0.01955    0.05702
 26 Cu    0.02626   -0.01965    0.02574
 27 Cu   -0.01952   -0.01170   -0.02764
 28 Cu    0.06166    0.11638   -0.17713
 29 Cu   -0.08166    0.03155    0.00212
 30 Cu    0.05696    0.03136    0.00283
 31 Cu   -0.01003   -0.08289    0.00522
 32 Cu    0.08292   -0.01835   -0.01345
 33 Cu   -0.02673    0.00192   -0.02193
 34 Cu   -0.01717    0.01718   -0.05378
 35 Cu   -0.06098    0.04540   -0.00793
 36 Cu    0.02286    0.01319    0.04888
 37 Cu    0.05360    0.00160   -0.00142
 38 Cu   -0.06409    0.04214    0.02855
 39 Cu   -0.01179   -0.04468    0.03150
 40 Cu    0.04308   -0.06546   -0.06229
 41 Cu   -0.06297   -0.10280   -0.18727
 42 Cu    0.01776   -0.03550    0.01096
 43 Cu   -0.08406    0.08362   -0.01755
 44 Cu    0.01275   -0.02129    0.07312
 45 Cu   -0.04028   -0.03497    0.00775
 46 Cu   -0.06565    0.00850    0.01192
 47 Cu   -0.01883    0.03703    0.06624
 48 Cu   -0.01970    0.05234   -0.00761
 49 Cu   -0.01784    0.04762   -0.02941
 50 Cu    0.04905   -0.03167   -0.01397
 51 Cu    0.00998    0.02979   -0.08397
 52 Cu   -0.02644   -0.01907   -0.01593
 53 Cu    0.01124   -0.00219    0.05003
 54 Cl    0.01062   -0.02525   -0.00757
 55 Cl   -0.03019   -0.00580   -0.05134
 56 Cl    0.11227    0.07921    0.19601
 57 Cl   -0.00819   -0.00908    0.09175
 58 Cl   -0.02270    0.04152   -0.01006
 59 Cl   -0.02307   -0.03798    0.04315
 60 Cl   -0.03307   -0.03186   -0.02107
 61 Cl   -0.01705    0.02680    0.05658
 62 Cl   -0.01901    0.03627    0.02956
 63 Cl    0.00902   -0.00634    0.00654
 64 Cl   -0.02794    0.04090    0.00357
 65 Cl    0.03595   -0.11211    0.14349
 66 Cl    0.03753   -0.02894    0.15005
 67 Cl   -0.01312    0.02334   -0.02987

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                         Cl            
                             Cl        
                                       
             Cl       Cl               
            Cu  ClCu    Cu             
                         Cl            
         Clu    CCu   CCu   Cu         
        Cu    CCu    Cu    Cu          
                                       
            Cu    CCu    Cu            
          Cu    CCu   CCu    Cu        
                                       
        Cu    CCu   CCu    Cu          
            Cu    CCu    Cu            
                                       
          Cu    Cu    CCu    Cu        
         Cu   CCu   CCu    Cul         
            Cl                         
             Cu    CuCl  Cu            
               Cl       Cl             
        Cl                             
                                       
            Cl                         
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.923720    1.848664    9.906946    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.614912    0.517477   11.847153    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.196674    0.522695   11.819767    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.893212    1.842920   13.702572    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.568135    0.529624   15.531877    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.183192    0.526510   15.542812    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.900046    1.825689   17.407788    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.554171    0.514132   19.225337    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.137346    0.561360   19.336080    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.583142    3.147715   11.865231    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.582831    3.142327   15.550296    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.590465    3.121571   19.244084    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.136016    1.845172   10.096848    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.817218    0.533519   11.890531    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.119444    1.842336   13.695484    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.792969    0.542164   15.536322    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.126975    1.833840   17.375746    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.783626    0.531691   19.198614    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.523326    1.871613    9.963831    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.450106    4.442161    9.887976    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.185708    3.145314   11.791009    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.779759    3.166745   11.833731    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.484728    1.843117   13.684450    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.497762    4.442034   13.693468    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.195820    3.157802   15.544720    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.803174    3.145605   15.531412    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.480241    1.853087   17.400302    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.504212    4.456685   17.447980    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.243379    3.152014   19.367529    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.813690    3.167167   19.219834    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.885441    4.423317    9.998815    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.907552    7.073325   10.041202    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.564292    5.766510   11.861453    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.212471    5.749446   11.836976    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.890667    4.454528   13.704995    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.902144    7.057343   13.700849    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.576187    5.757105   15.541264    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.208844    5.756941   15.552398    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.917380    4.433598   17.407235    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.874928    7.066774   17.350572    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.561025    5.753598   19.144032    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.172187    5.739792   19.295356    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.102792    4.475424    9.995315    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.141110    7.077540   10.027596    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.794794    5.774730   11.830137    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.113431    4.457500   13.689109    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.123684    7.071244   13.707750    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.800782    5.757094   15.535035    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.111944    4.451437   17.369228    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.078670    7.083444   17.390212    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.773963    5.763416   19.308337    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.548988    7.042404    9.905765    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.510456    7.075086   13.696813    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.492880    7.075104   17.419304    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.266219    4.392335   21.250329    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.389399    3.213936    7.924763    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.108404   -0.747988   21.057694    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.541242    8.349458    8.195544    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.541687    4.522563   20.889374    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.150940    3.072241    8.347508    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.371762    0.585152    8.423219    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.320505    7.018169   20.807056    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.060565    1.814113   20.811971    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.625406    5.792579    8.426013    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.499716    5.719797    7.986452    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.164750    1.868414   21.256148    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.297031    4.669671   23.256558    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.416402    2.960337    5.899400    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:37:36 -4597.999612  -2.30
iter:   2 06:38:32 -4598.122353  -3.16  -2.56
iter:   3 06:39:29 -4597.863693c -3.53  -2.48
iter:   4 06:40:31 -4597.789267c -4.41  -2.73
iter:   5 06:41:27 -4597.798021c -4.26  -2.98
iter:   6 06:42:23 -4597.781224c -4.92  -2.95
iter:   7 06:43:20 -4597.771906c -4.63  -3.11
iter:   8 06:44:17 -4597.771622c -5.58  -3.34
iter:   9 06:45:16 -4597.772188c -5.26  -3.38
iter:  10 06:46:20 -4597.772610c -5.78  -3.58
iter:  11 06:47:17 -4597.771367c -5.67  -3.73
iter:  12 06:48:23 -4597.771410c -6.37  -3.99
iter:  13 06:49:20 -4597.771444c -6.67  -4.06c
iter:  14 06:50:27 -4597.771349c -6.37  -4.01c
iter:  15 06:51:30 -4597.771299c -7.36  -4.31c
iter:  16 06:52:30 -4597.771271c -6.71  -4.42c
iter:  17 06:53:30 -4597.771325c -7.54c -4.59c

Converged after 17 iterations.

Dipole moment: (-43.058123, -36.982995, -0.012839) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +545.594899
Potential:     -567.055633
External:        +0.000000
XC:            -4575.284549
Entropy (-ST):   -0.636032
Local:           -0.708026
--------------------------
Free energy:   -4598.089341
Extrapolated:  -4597.771325

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.58434    1.88004
  0   345     -0.55345    1.84009
  0   346     -0.44966    1.60598
  0   347     -0.30682    0.98832

  1   344     -0.52756    1.79762
  1   345     -0.40165    1.43210
  1   346     -0.34952    1.19915
  1   347     -0.15594    0.35537


Fermi level: -0.30915

No gap

Forces in eV/Ang:
  0 Cu    0.00441   -0.00122    0.01855
  1 Cu    0.00515    0.00594    0.00723
  2 Cu   -0.02007    0.02421   -0.01580
  3 Cu    0.01202   -0.01870   -0.02993
  4 Cu    0.04276   -0.01245   -0.00477
  5 Cu    0.00752    0.01041    0.01094
  6 Cu   -0.03567   -0.00286   -0.01226
  7 Cu    0.01443    0.04794   -0.10100
  8 Cu    0.00141   -0.03437    0.00233
  9 Cu    0.02932   -0.00783    0.00171
 10 Cu    0.00655    0.00537   -0.01897
 11 Cu   -0.01524    0.00587   -0.04391
 12 Cu   -0.02142    0.01763    0.00203
 13 Cu    0.00671    0.01085   -0.01710
 14 Cu    0.00287   -0.00221    0.00402
 15 Cu    0.01668   -0.01500   -0.00396
 16 Cu   -0.00949   -0.00422    0.02209
 17 Cu    0.02253    0.03419   -0.02995
 18 Cu    0.01515   -0.03571   -0.01734
 19 Cu   -0.00764    0.00250    0.02611
 20 Cu   -0.00641   -0.00202    0.02394
 21 Cu    0.05294   -0.01696    0.02227
 22 Cu   -0.00595    0.00615    0.00385
 23 Cu    0.00226    0.04591   -0.01146
 24 Cu   -0.00123   -0.04050    0.00654
 25 Cu    0.01321   -0.00106    0.02435
 26 Cu    0.00228   -0.01555    0.00236
 27 Cu   -0.01143   -0.00381   -0.02172
 28 Cu    0.02582    0.06854   -0.09724
 29 Cu   -0.04848    0.01573    0.01839
 30 Cu    0.03299    0.02908   -0.00576
 31 Cu   -0.02074   -0.05321    0.01037
 32 Cu    0.04359   -0.02034   -0.01590
 33 Cu   -0.01457    0.00705   -0.00478
 34 Cu   -0.01325    0.00165   -0.02239
 35 Cu   -0.02619    0.01514    0.00177
 36 Cu   -0.00416    0.00841    0.00496
 37 Cu    0.00323   -0.00442    0.00137
 38 Cu   -0.05000    0.02604   -0.00222
 39 Cu    0.00267   -0.01218    0.02009
 40 Cu    0.01292   -0.01688   -0.02898
 41 Cu   -0.03142   -0.07869   -0.10115
 42 Cu    0.01564   -0.01569    0.02503
 43 Cu   -0.04041    0.03589    0.00251
 44 Cu    0.01463   -0.00969    0.03753
 45 Cu   -0.01149   -0.00615    0.01389
 46 Cu   -0.03455    0.00775    0.00456
 47 Cu   -0.01568    0.01946    0.03299
 48 Cu   -0.01011    0.01966   -0.00809
 49 Cu    0.00071    0.00123   -0.00927
 50 Cu    0.01225   -0.02692   -0.01298
 51 Cu    0.02264    0.00670   -0.04390
 52 Cu   -0.00988   -0.01463   -0.01303
 53 Cu    0.01927   -0.00018    0.01444
 54 Cl   -0.02125   -0.02971   -0.01914
 55 Cl    0.01052    0.01098   -0.04796
 56 Cl    0.07057    0.03435    0.12810
 57 Cl   -0.01391   -0.00513    0.03882
 58 Cl    0.00308    0.01040   -0.00155
 59 Cl   -0.03048   -0.00634    0.01960
 60 Cl   -0.01603   -0.03647   -0.03204
 61 Cl   -0.01191    0.03188    0.04767
 62 Cl    0.00078    0.00963    0.03303
 63 Cl   -0.00987    0.01411   -0.01322
 64 Cl   -0.01937    0.02858   -0.01473
 65 Cl    0.02651   -0.05962    0.10068
 66 Cl    0.00787   -0.02427    0.16594
 67 Cl    0.01422    0.02110   -0.06404

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                         Cl            
                             Cl        
                                       
             Cl       Cl               
            Cu  ClCu    Cu             
                         Cl            
         Clu    CCu   CCu   Cu         
        Cu    CCu    Cu    Cu          
                                       
            Cu    CCu    Cu            
          Cu    CCu   CCu    Cu        
                                       
        Cu    CCu    Cu    Cu          
            Cu    CCu    Cu            
                Cu                     
          Cu    Cu    CCu    Cu        
         Cu   CCu   CCu    Cul         
            Cl                         
             Cu    CuCl  Cu            
               Cl       Cl             
        Cl                             
                                       
            Cl                         
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.931992    1.849825    9.895908    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.617015    0.522249   11.846320    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.197405    0.525576   11.820669    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.893980    1.842623   13.705174    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.568606    0.527551   15.531401    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.182119    0.526483   15.544512    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.898375    1.823480   17.405965    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.555747    0.516027   19.221344    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.137347    0.563650   19.337196    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.585098    3.148797   11.864423    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.581921    3.142090   15.550083    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.592608    3.121863   19.235646    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.141063    1.844973   10.094824    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.819654    0.534103   11.888624    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.122136    1.841819   13.698881    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.791079    0.542966   15.535230    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.127596    1.834456   17.376152    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.785927    0.532703   19.194433    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.530544    1.872835    9.958103    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.447550    4.443017    9.892750    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.180671    3.143781   11.792318    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.782599    3.164581   11.837610    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.486718    1.844005   13.684854    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.498019    4.444092   13.693419    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.195512    3.156547   15.545383    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.805057    3.147803   15.530596    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.481990    1.853095   17.398530    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.507396    4.457785   17.449006    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.246206    3.156021   19.359943    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.813404    3.169434   19.226391    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.885426    4.422158    9.989941    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.906212    7.072126   10.042071    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.566749    5.764543   11.860679    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.208638    5.750252   11.839207    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.888635    4.452809   13.706571    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.903549    7.057081   13.702993    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.573933    5.757211   15.538564    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.207069    5.756079   15.552712    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.915261    4.436118   17.405667    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.873461    7.066318   17.352537    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.556333    5.753341   19.145351    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.165201    5.730856   19.293654    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.099907    4.473927   10.002829    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.138805    7.080039   10.027727    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.794939    5.775638   11.834329    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.114738    4.458019   13.689383    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.124077    7.073010   13.708344    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.799766    5.756803   15.533838    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.111199    4.451233   17.370150    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.077237    7.079739   17.390043    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.767332    5.762890   19.315097    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.550992    7.039180    9.904103    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.511753    7.074848   13.695963    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.492068    7.073738   17.418085    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.276602    4.393313   21.276617    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.376833    3.212752    7.898648    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.118224   -0.748809   21.064449    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.532659    8.347368    8.198840    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.535647    4.520206   20.888799    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.156107    3.075629    8.347971    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.368747    0.582538    8.417863    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.322706    7.021537   20.813244    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.065733    1.815055   20.811591    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.620099    5.794819    8.427633    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.492319    5.715282    7.989165    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.172471    1.872300   21.260455    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.282253    4.655835   23.306188    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.426949    2.970596    5.845464    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:55:04 -4597.981068  -2.98
iter:   2 06:56:00 -4597.824127  -3.38  -2.56
iter:   3 06:57:10 -4597.791527c -4.52  -2.93
iter:   4 06:58:37 -4597.791178c -5.01  -3.21
iter:   5 06:59:58 -4597.786712c -5.10  -3.18
iter:   6 07:00:55 -4597.786567c -5.02  -3.39
iter:   7 07:02:33 -4597.784047c -5.13  -3.52
iter:   8 07:03:54 -4597.784078c -6.33  -3.82
iter:   9 07:05:10 -4597.784079c -6.22  -3.87
iter:  10 07:06:28 -4597.784373c -6.07  -3.96
iter:  11 07:07:33 -4597.784045c -6.38  -3.90
iter:  12 07:08:31 -4597.783995c -7.32  -4.34c
iter:  13 07:09:33 -4597.783990c -7.58c -4.38c

Converged after 13 iterations.

Dipole moment: (-42.377979, -36.989799, -0.007634) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +543.405566
Potential:     -565.355304
External:        +0.000000
XC:            -4574.775230
Entropy (-ST):   -0.637955
Local:           -0.740044
--------------------------
Free energy:   -4598.102967
Extrapolated:  -4597.783990

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.60615    1.88108
  0   345     -0.57371    1.83918
  0   346     -0.46893    1.60086
  0   347     -0.33049    1.00228

  1   344     -0.54593    1.79302
  1   345     -0.42365    1.43664
  1   346     -0.36936    1.19415
  1   347     -0.18316    0.37428


Fermi level: -0.33003

No gap

Forces in eV/Ang:
  0 Cu   -0.00714    0.00024    0.00822
  1 Cu    0.00461   -0.01761    0.00323
  2 Cu   -0.01715    0.01813   -0.02749
  3 Cu    0.01212   -0.02054   -0.03339
  4 Cu    0.03609   -0.00915    0.00422
  5 Cu    0.01463    0.00510    0.00487
  6 Cu   -0.01589    0.00943   -0.01598
  7 Cu    0.02218   -0.00523   -0.02755
  8 Cu    0.01120   -0.03028    0.02797
  9 Cu    0.02972   -0.01860   -0.00287
 10 Cu    0.01198    0.00647   -0.00748
 11 Cu   -0.01926    0.00800   -0.01101
 12 Cu   -0.01684    0.01513   -0.00177
 13 Cu    0.00289    0.00780   -0.00508
 14 Cu   -0.00347   -0.00234   -0.01276
 15 Cu    0.02970   -0.01877    0.00978
 16 Cu   -0.02147   -0.00382    0.00728
 17 Cu    0.00615    0.02178    0.00661
 18 Cu    0.00179   -0.01859    0.00643
 19 Cu   -0.00377   -0.01277    0.02938
 20 Cu    0.02379    0.00453    0.00047
 21 Cu    0.03168   -0.01576    0.00525
 22 Cu   -0.01487    0.00665    0.00377
 23 Cu   -0.00888    0.03061   -0.01212
 24 Cu    0.00655   -0.02959    0.01070
 25 Cu    0.00239   -0.00929    0.02919
 26 Cu   -0.00051   -0.01434    0.01109
 27 Cu   -0.01960   -0.00932   -0.03110
 28 Cu    0.01250    0.00983   -0.03192
 29 Cu   -0.04399    0.01985    0.03719
 30 Cu    0.03580    0.01372   -0.01431
 31 Cu   -0.00535   -0.03796   -0.00216
 32 Cu    0.02983   -0.00421   -0.01054
 33 Cu   -0.00087    0.00490   -0.01621
 34 Cu   -0.00027    0.00791   -0.02125
 35 Cu   -0.03478    0.01869   -0.01055
 36 Cu    0.00239    0.01132    0.02400
 37 Cu    0.01093   -0.00508    0.00261
 38 Cu   -0.04315    0.01296   -0.01277
 39 Cu    0.00232   -0.01271    0.00292
 40 Cu    0.00419   -0.00566   -0.01093
 41 Cu    0.00215    0.01261   -0.02740
 42 Cu    0.02207   -0.00170    0.00675
 43 Cu   -0.02450    0.00888    0.02637
 44 Cu    0.01260   -0.00782    0.02157
 45 Cu   -0.01602   -0.00795    0.00841
 46 Cu   -0.03150    0.00466   -0.00508
 47 Cu   -0.01454    0.02398    0.03593
 48 Cu   -0.01724    0.02339   -0.00773
 49 Cu    0.00131    0.01826   -0.00405
 50 Cu    0.01759   -0.02548    0.01778
 51 Cu    0.00173    0.02883   -0.02872
 52 Cu   -0.01847   -0.00583   -0.00794
 53 Cu    0.01891   -0.00344    0.02681
 54 Cl    0.02407   -0.02646    0.02514
 55 Cl   -0.00483    0.00605   -0.06396
 56 Cl    0.02482    0.01567   -0.02907
 57 Cl   -0.02372    0.02044    0.01029
 58 Cl    0.01535    0.00779   -0.01271
 59 Cl   -0.04217   -0.01323    0.01150
 60 Cl   -0.02086   -0.03570   -0.01285
 61 Cl    0.00530    0.02232    0.00176
 62 Cl    0.00216    0.00492   -0.00080
 63 Cl   -0.01015    0.00592   -0.00823
 64 Cl   -0.01207    0.01685   -0.02630
 65 Cl    0.01970   -0.01577    0.00579
 66 Cl   -0.03193   -0.03923    0.03614
 67 Cl    0.04336    0.02880    0.04037

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                         Cl            
                             Cl        
                      Cl               
             Cl                        
            Cu  ClCu    Cu             
                         Cl            
         Clu    CCu   CCu   Cu         
        Cu    CCu    Cu    Cu          
                                       
            Cu    CCu    Cu            
          Cu    CCu   CCu    Cu        
                                       
        Cu    CCu   CCu    Cu          
            CCu   CCu    Cu            
                Cu           Cu        
          Cu    Cu    CCu              
         Cu   CCu   CCu    Cul         
            Cl                         
             Cu    CuCl  Cu            
              Cl        Cl             
        Cl                             
                                       
            Cl                         
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.945213    1.856415    9.877184    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.624030    0.524403   11.848151    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.199539    0.532777   11.817847    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.894924    1.842695   13.707311    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.571716    0.524401   15.529955    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.180118    0.526188   15.547675    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.892739    1.819825   17.399544    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.558838    0.517082   19.211713    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.138352    0.560893   19.341283    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.594827    3.146267   11.861845    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.581606    3.144278   15.551266    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.587790    3.124596   19.220770    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.149099    1.846975   10.094759    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.826116    0.537756   11.888214    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.123154    1.842958   13.700611    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.791392    0.541613   15.532307    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.122844    1.833772   17.375350    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.787641    0.535544   19.186085    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.541690    1.877921    9.956963    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.452551    4.446161    9.911232    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.176499    3.142611   11.789517    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.788837    3.160867   11.843642    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.482315    1.845889   13.685855    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.495872    4.448570   13.689690    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.197570    3.152976   15.549833    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.806762    3.148935   15.531274    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.484064    1.850947   17.397013    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.509961    4.457850   17.450107    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.242366    3.156248   19.341888    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.800924    3.177091   19.239957    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.897587    4.418092    9.974871    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.905966    7.068978   10.047835    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.575305    5.763353   11.861563    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.204627    5.752807   11.840776    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.887551    4.452008   13.708112    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.902479    7.058708   13.707223    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.574028    5.756637   15.539559    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.211509    5.754256   15.553541    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.908996    4.439562   17.401890    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.868843    7.062277   17.353364    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.548428    5.751283   19.144616    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.156030    5.719603   19.288678    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.104010    4.470379   10.017353    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.135371    7.082049   10.037050    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.798725    5.778183   11.844169    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.115642    4.455785   13.688949    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.122576    7.074982   13.710296    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.798801    5.756713   15.534247    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.105027    4.454942   17.371525    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.072103    7.079098   17.387442    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.758070    5.755648   19.329368    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.552818    7.041547    9.900543    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.513859    7.075034   13.694415    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.490024    7.069550   17.420975    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.304375    4.392893   21.344381    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.348420    3.213776    7.821429    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.134885   -0.751654   21.061630    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.509983    8.351194    8.211427    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.524250    4.516871   20.888965    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.164020    3.078430    8.346071    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.360685    0.576647    8.406764    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.328790    7.028237   20.821159    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.068766    1.815144   20.804907    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.615745    5.799834    8.433617    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.473066    5.703961    7.991179    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.189599    1.881127   21.263120    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.225111    4.562452   23.344492    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.480192    3.058392    5.788817    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:11:05 -4597.938593  -2.45
iter:   2 07:12:14 -4597.870207  -3.49  -2.66
iter:   3 07:13:09 -4597.843004c -4.38  -2.83
iter:   4 07:14:10 -4597.849677c -4.49  -2.90
iter:   5 07:15:07 -4597.815381c -4.28  -2.88
iter:   6 07:16:07 -4597.815133c -4.34  -3.13
iter:   7 07:17:10 -4597.813933c -4.77  -3.26
iter:   8 07:18:08 -4597.811872c -5.16  -3.38
iter:   9 07:19:31 -4597.811390c -5.57  -3.63
iter:  10 07:20:48 -4597.810362c -6.44  -3.63
iter:  11 07:22:10 -4597.809926c -5.79  -3.83
iter:  12 07:23:32 -4597.810061c -6.54  -4.04c
iter:  13 07:24:32 -4597.810048c -7.18  -4.09c
iter:  14 07:25:28 -4597.810000c -6.79  -4.18c
iter:  15 07:26:43 -4597.809975c -7.46c -4.42c

Converged after 15 iterations.

Dipole moment: (-40.645411, -36.919426, 0.009179) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +543.339582
Potential:     -565.208274
External:        +0.000000
XC:            -4574.914817
Entropy (-ST):   -0.615216
Local:           -0.718859
--------------------------
Free energy:   -4598.117583
Extrapolated:  -4597.809975

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.53317    1.89620
  0   345     -0.49638    1.85342
  0   346     -0.38830    1.62197
  0   347     -0.24199    0.99668

  1   344     -0.45697    1.79005
  1   345     -0.34361    1.46584
  1   346     -0.28515    1.20934
  1   347     -0.09914    0.38459


Fermi level: -0.24266

No gap

Forces in eV/Ang:
  0 Cu   -0.02963   -0.02038    0.01353
  1 Cu   -0.01363   -0.02516   -0.01422
  2 Cu   -0.01522    0.00027   -0.01309
  3 Cu    0.01000   -0.01806   -0.02215
  4 Cu    0.01188   -0.00452    0.01638
  5 Cu    0.02207   -0.00361   -0.00585
  6 Cu    0.01173    0.01377    0.00138
  7 Cu    0.01661   -0.03392    0.01177
  8 Cu    0.01278   -0.01182    0.02486
  9 Cu    0.02033   -0.01167   -0.00719
 10 Cu    0.00473   -0.00731   -0.00245
 11 Cu   -0.01715    0.00260    0.00754
 12 Cu    0.00796   -0.00938   -0.02072
 13 Cu   -0.01090   -0.00509    0.01137
 14 Cu    0.00687   -0.00646   -0.01329
 15 Cu    0.02729   -0.00561    0.01886
 16 Cu   -0.01412    0.00327   -0.01496
 17 Cu   -0.00789   -0.00428    0.02740
 18 Cu   -0.00279   -0.00504    0.02285
 19 Cu    0.01693    0.00730    0.00813
 20 Cu    0.05017    0.01343   -0.00231
 21 Cu    0.01114   -0.00738    0.00411
 22 Cu    0.00932    0.00675    0.00192
 23 Cu   -0.00570   -0.00089    0.00575
 24 Cu    0.00146   -0.00416   -0.00351
 25 Cu   -0.01212   -0.01065    0.01232
 26 Cu   -0.01437   -0.01214    0.01428
 27 Cu   -0.02895   -0.01092   -0.02508
 28 Cu   -0.01680   -0.04872    0.01015
 29 Cu   -0.00832   -0.00718    0.00172
 30 Cu    0.00209    0.02103   -0.00006
 31 Cu    0.01336   -0.00048   -0.02012
 32 Cu   -0.00114    0.00104    0.00942
 33 Cu    0.02290    0.00549   -0.01015
 34 Cu    0.01394    0.00812   -0.00845
 35 Cu   -0.02460    0.00771   -0.01913
 36 Cu   -0.00982    0.01351    0.01489
 37 Cu   -0.01205   -0.00466    0.00045
 38 Cu   -0.02456   -0.00457   -0.02547
 39 Cu    0.01384    0.00312   -0.01000
 40 Cu   -0.01014    0.02390    0.00430
 41 Cu    0.02754    0.06959    0.01415
 42 Cu    0.02228    0.00809   -0.01328
 43 Cu   -0.00077   -0.00794    0.03132
 44 Cu    0.00286   -0.00280   -0.00661
 45 Cu   -0.00618    0.00559    0.00705
 46 Cu   -0.01463    0.00424   -0.01707
 47 Cu   -0.00908    0.02278    0.01631
 48 Cu   -0.02443    0.00741    0.00082
 49 Cu    0.01329    0.02068    0.01900
 50 Cu    0.02090    0.00775    0.00114
 51 Cu   -0.01622    0.01882   -0.01587
 52 Cu   -0.02488    0.00546   -0.00157
 53 Cu    0.02374   -0.00060    0.02478
 54 Cl   -0.05465   -0.01121   -0.02460
 55 Cl    0.04289    0.00081   -0.01523
 56 Cl    0.00907   -0.01824   -0.09119
 57 Cl   -0.02570    0.04015   -0.00389
 58 Cl    0.03003    0.00329   -0.00258
 59 Cl   -0.04265   -0.00798    0.01582
 60 Cl   -0.00209    0.00670    0.01587
 61 Cl   -0.00984   -0.01718   -0.00460
 62 Cl    0.00056   -0.00572    0.00945
 63 Cl   -0.00466   -0.01007   -0.01508
 64 Cl   -0.00913   -0.00344    0.01568
 65 Cl    0.01433    0.02072   -0.05447
 66 Cl    0.04051   -0.02025    0.16636
 67 Cl   -0.00468    0.01904   -0.04868

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                         Cl            
                                       
                             Cl        
             Cl        Cl              
                ClCu    Cu             
            Cu           Cl            
         Clu    CCu   CCu   Cu         
                                       
        Cu    CCu    Cu    Cu          
            Cu    CCu   CCu            
                                       
          Cu    CCu   CCu    Cu        
        Cu    CCu    Cu    Cu          
                                       
            CCu   CCu    Cu            
          Cu    Cu    CCu    Cu        
                                       
         Cu   CCu   CCu    Cul         
            Cl     Cu    Cu            
             Cu      Cl                
              Cl        Cl             
        Cl                             
                                       
            Cl                         
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.947865    1.859263    9.862935    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.623572    0.520194   11.847345    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.197335    0.536951   11.809221    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.898056    1.835720   13.705792    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.574181    0.518555   15.531298    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.179898    0.527350   15.551455    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.886259    1.818912   17.398109    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.565532    0.518133   19.213804    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.144781    0.558256   19.353443    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.605861    3.139736   11.859387    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.578952    3.143042   15.552272    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.578836    3.133998   19.210633    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.150230    1.841870   10.089604    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.825434    0.536604   11.883821    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.124791    1.839922   13.699629    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.794005    0.545765   15.533755    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.116776    1.837428   17.375053    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.793794    0.546096   19.183716    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.543086    1.886300    9.946788    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.460801    4.453624    9.925877    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.179757    3.142245   11.785104    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.797883    3.155753   11.848452    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.480799    1.850097   13.684254    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.495890    4.454264   13.686326    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.196563    3.148022   15.554555    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.804706    3.154578   15.532498    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.482068    1.851545   17.399652    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.507688    4.457894   17.450629    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.234523    3.147517   19.328905    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.788833    3.186081   19.259012    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.909088    4.414011    9.953338    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.902734    7.057129   10.046368    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.584021    5.758190   11.860271    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.204628    5.752727   11.838664    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.890070    4.446727   13.709211    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.899019    7.055569   13.707158    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.572797    5.760579   15.542852    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.212698    5.750488   15.557218    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.898245    4.443019   17.396711    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.871648    7.063018   17.357378    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.547115    5.758608   19.146616    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.159513    5.712326   19.294533    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.113079    4.460915   10.025737    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.131272    7.078879   10.040956    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.804643    5.778608   11.848257    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.118388    4.457034   13.688958    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.121105    7.080008   13.708412    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.795850    5.763938   15.537525    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.096767    4.462217   17.372848    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.074638    7.084571   17.387214    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.758440    5.750969   19.339278    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.549974    7.045883    9.891231    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.513827    7.074065   13.690896    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.493059    7.069096   17.430017    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.323536    4.403091   21.406135    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.325743    3.201355    7.749949    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.155769   -0.750766   21.053854    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.483524    8.350764    8.217087    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.520453    4.515867   20.892618    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.163111    3.079040    8.343118    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.346228    0.569464    8.398024    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.340093    7.034582   20.828534    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.072103    1.825132   20.808653    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.611527    5.793844    8.429266    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.446228    5.691873    7.987439    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.216098    1.895070   21.268224    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.179803    4.462421   23.432793    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.522620    3.151067    5.702366    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:28:23 -4597.882085  -2.37
iter:   2 07:29:20 -4597.847650  -3.51  -2.78
iter:   3 07:30:19 -4597.840533c -4.25  -2.91
iter:   4 07:31:26 -4597.859016c -4.36  -3.00
iter:   5 07:32:27 -4597.836817c -4.40  -2.91
iter:   6 07:33:27 -4597.830839c -4.56  -3.21
iter:   7 07:34:23 -4597.827264c -5.13  -3.32
iter:   8 07:35:20 -4597.827023c -4.98  -3.48
iter:   9 07:36:20 -4597.825207c -5.81  -3.73
iter:  10 07:37:20 -4597.825465c -6.14  -3.91
iter:  11 07:38:21 -4597.825752c -6.06  -4.01c
iter:  12 07:39:20 -4597.825721c -6.33  -3.99
iter:  13 07:40:55 -4597.825558c -6.33  -4.01c
iter:  14 07:42:09 -4597.825540c -7.44c -4.47c

Converged after 14 iterations.

Dipole moment: (-39.481069, -36.951565, -0.008216) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +541.173536
Potential:     -563.563721
External:        +0.000000
XC:            -4574.406627
Entropy (-ST):   -0.608897
Local:           -0.724280
--------------------------
Free energy:   -4598.129989
Extrapolated:  -4597.825540

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.52938    1.90463
  0   345     -0.48605    1.85661
  0   346     -0.37745    1.62763
  0   347     -0.23229    1.01169

  1   344     -0.43795    1.77789
  1   345     -0.33370    1.47675
  1   346     -0.27395    1.21651
  1   347     -0.09488    0.41150


Fermi level: -0.22995

No gap

Forces in eV/Ang:
  0 Cu   -0.03755   -0.02095    0.01212
  1 Cu   -0.02981   -0.02277   -0.03460
  2 Cu   -0.00764   -0.00921    0.00803
  3 Cu   -0.00156    0.00338   -0.00610
  4 Cu   -0.00132    0.00958    0.01138
  5 Cu    0.02592   -0.00951   -0.02352
  6 Cu    0.02889    0.00778    0.01809
  7 Cu   -0.01450   -0.00019    0.00562
  8 Cu    0.01143   -0.00273    0.01815
  9 Cu    0.00568   -0.00390   -0.02917
 10 Cu    0.00120   -0.00684   -0.01349
 11 Cu   -0.01513   -0.00818    0.03860
 12 Cu    0.01926   -0.01084   -0.00493
 13 Cu   -0.01174   -0.00645    0.01663
 14 Cu    0.01008    0.00143   -0.00673
 15 Cu    0.01645   -0.00817    0.00257
 16 Cu    0.00395    0.00538   -0.00939
 17 Cu   -0.01989   -0.02781    0.05792
 18 Cu   -0.00337   -0.00891    0.03826
 19 Cu    0.03353    0.01500   -0.02545
 20 Cu    0.04610    0.01866   -0.00981
 21 Cu   -0.00979    0.00453   -0.01936
 22 Cu    0.02314   -0.00618    0.00744
 23 Cu    0.00083   -0.02959    0.02144
 24 Cu   -0.00049    0.01901   -0.02701
 25 Cu   -0.01338   -0.01958   -0.01321
 26 Cu   -0.01032   -0.00944    0.01400
 27 Cu   -0.03203   -0.01095   -0.00057
 28 Cu   -0.03731   -0.03390    0.03632
 29 Cu    0.00129   -0.00798    0.00360
 30 Cu   -0.00456    0.00018    0.00446
 31 Cu    0.02551    0.03843   -0.02906
 32 Cu   -0.02924    0.00390    0.01579
 33 Cu    0.03070    0.00285   -0.01089
 34 Cu    0.01174    0.01589    0.00381
 35 Cu   -0.00896    0.00760   -0.01168
 36 Cu   -0.01445    0.00433   -0.00858
 37 Cu   -0.02160    0.00811   -0.01661
 38 Cu    0.01177   -0.00894    0.00156
 39 Cu    0.01629    0.00980   -0.01588
 40 Cu   -0.00024    0.01176    0.01246
 41 Cu    0.01209    0.05264    0.00418
 42 Cu    0.01762    0.02071   -0.02887
 43 Cu    0.01733   -0.01040    0.00314
 44 Cu   -0.00981    0.00126   -0.03105
 45 Cu   -0.00140    0.00362    0.00903
 46 Cu   -0.00486   -0.00441   -0.01426
 47 Cu    0.00309    0.00582   -0.01400
 48 Cu   -0.02160   -0.00748    0.01763
 49 Cu    0.01757    0.01778    0.03975
 50 Cu    0.02042    0.01734    0.01208
 51 Cu   -0.02013   -0.00406   -0.01227
 52 Cu   -0.02646    0.01167    0.00899
 53 Cu    0.02362   -0.00218    0.00365
 54 Cl    0.00024    0.02001    0.00514
 55 Cl   -0.02133   -0.01397   -0.07375
 56 Cl    0.01465   -0.00534   -0.08234
 57 Cl   -0.02060    0.02555    0.03854
 58 Cl    0.05335    0.01836   -0.03264
 59 Cl   -0.05821   -0.01638    0.03161
 60 Cl    0.00668    0.02477    0.02697
 61 Cl   -0.01771   -0.02113   -0.01904
 62 Cl    0.00508   -0.03839   -0.02443
 63 Cl   -0.00509   -0.00302    0.00802
 64 Cl   -0.01062   -0.01396    0.06965
 65 Cl    0.00232    0.00886   -0.09153
 66 Cl    0.05151    0.00927    0.07233
 67 Cl   -0.02411   -0.01020    0.02958

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                         Cl            
                                       
                             Cl        
             Cl        Cl              
                Cl      Cu             
            Cu    Cu     Cl            
         Clu    CCu   CCu   Cu         
                                       
        Cu    CCu    Cu    Cu          
            Cu    CCu   CCu            
                                       
          Cu    CCu   CCu    Cu        
        Cu    CCu    Cu    Cu          
                                       
            CCu   CCu    Cu            
          Cu    Cu    CCu    Cu        
                                       
         Cu   CCu   CCu    Cul         
            Cl     CuCl  Cu            
             Cu                        
              Cl        Cl             
        Cl                             
                                       
            Cl                         
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.957639    1.866024    9.850064    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.624117    0.518807   11.843044    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.198549    0.541418   11.808005    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.901196    1.832572   13.703372    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.574157    0.515274   15.533821    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.182956    0.527247   15.550812    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.883839    1.817931   17.399094    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.560938    0.513402   19.211522    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.143795    0.551831   19.344858    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.614555    3.139460   11.851662    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.576828    3.140176   15.551952    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.578314    3.129839   19.222707    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.159847    1.843841   10.085345    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.829921    0.536724   11.883796    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.130065    1.839744   13.696135    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.797065    0.547736   15.535335    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.115118    1.838773   17.377659    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.789822    0.545937   19.187955    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.554753    1.896038    9.956853    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.457675    4.456952    9.930892    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.187171    3.148077   11.781462    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.807352    3.158581   11.847215    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.486030    1.853475   13.682122    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.497043    4.455539   13.687108    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.195434    3.146129   15.553802    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.803067    3.155321   15.531312    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.481739    1.850251   17.402226    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.501867    4.452779   17.452025    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.237839    3.143035   19.323227    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.788449    3.185638   19.274483    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.909081    4.416622    9.937501    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.908621    7.057303   10.043011    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.585013    5.756304   11.857962    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.206214    5.753330   11.836838    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.891882    4.445681   13.710233    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.896355    7.053939   13.704974    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.567421    5.761839   15.545922    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.207703    5.747605   15.559431    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.888762    4.439602   17.396559    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.868711    7.062853   17.357638    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.538886    5.757996   19.148741    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.150354    5.704605   19.284718    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.114109    4.465478   10.012897    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.136537    7.083776   10.044183    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.808537    5.779737   11.847616    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.120676    4.459434   13.689261    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.121224    7.083440   13.705355    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.793078    5.768134   15.538549    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.088277    4.461858   17.378899    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.074086    7.085819   17.391768    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.748771    5.742357   19.352598    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.551879    7.051522    9.900806    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.510750    7.074502   13.689841    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.493701    7.065448   17.432749    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.344650    4.392871   21.450394    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.300148    3.211176    7.693195    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.177244   -0.768045   21.033318    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.459724    8.371759    8.238249    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.521108    4.520608   20.898109    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.159987    3.074119    8.339590    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.354951    0.574371    8.401191    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.328222    7.029534   20.826825    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.071113    1.805324   20.815608    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.611568    5.812080    8.421113    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.450992    5.691625    8.002910    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.210069    1.895030   21.253363    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.155757    4.450587   23.490682    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.547791    3.158684    5.654028    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:43:57 -4597.961227  -2.64
iter:   2 07:44:49 -4597.886309  -3.54  -2.67
iter:   3 07:46:03 -4597.868201c -4.20  -2.85
iter:   4 07:47:13 -4597.846596c -4.86  -2.93
iter:   5 07:48:07 -4597.844771c -4.63  -3.11
iter:   6 07:49:02 -4597.841453c -4.74  -3.27
iter:   7 07:50:04 -4597.840953c -5.18  -3.48
iter:   8 07:51:13 -4597.839589c -5.21  -3.53
iter:   9 07:52:30 -4597.839805c -6.07  -3.94
iter:  10 07:53:36 -4597.839720c -6.61  -4.02c
iter:  11 07:54:54 -4597.839775c -5.97  -4.09c
iter:  12 07:55:59 -4597.839731c -6.90  -4.25c
iter:  13 07:57:10 -4597.839653c -6.61  -4.33c
iter:  14 07:58:17 -4597.839682c -7.16  -4.52c
iter:  15 07:59:17 -4597.839708c -7.74c -4.64c

Converged after 15 iterations.

Dipole moment: (-39.140360, -36.616421, -0.056594) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +541.463962
Potential:     -563.766859
External:        +0.000000
XC:            -4574.514273
Entropy (-ST):   -0.602161
Local:           -0.721457
--------------------------
Free energy:   -4598.140788
Extrapolated:  -4597.839708

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.50440    1.90831
  0   345     -0.46045    1.86122
  0   346     -0.35187    1.63821
  0   347     -0.20247    1.00815

  1   344     -0.41037    1.78089
  1   345     -0.30742    1.48759
  1   346     -0.24499    1.21722
  1   347     -0.06926    0.42303


Fermi level: -0.20084

No gap

Forces in eV/Ang:
  0 Cu   -0.02527   -0.00974    0.03463
  1 Cu   -0.02325   -0.01230   -0.01352
  2 Cu   -0.00205   -0.00862    0.02542
  3 Cu   -0.00407    0.02032   -0.00222
  4 Cu    0.00370    0.01514   -0.00178
  5 Cu    0.01600   -0.00622   -0.01976
  6 Cu    0.02704    0.00563    0.01397
  7 Cu   -0.01495    0.01544   -0.00773
  8 Cu    0.00379    0.00550    0.01331
  9 Cu    0.00477    0.00695   -0.02569
 10 Cu   -0.00124    0.00400   -0.01512
 11 Cu   -0.01102    0.00281    0.02230
 12 Cu    0.00316    0.00283    0.01946
 13 Cu   -0.00899    0.00185    0.00627
 14 Cu    0.00857    0.00580    0.00134
 15 Cu    0.00695   -0.00913   -0.01466
 16 Cu    0.00625    0.00776   -0.00196
 17 Cu   -0.01201   -0.03157    0.04593
 18 Cu   -0.00200   -0.01153    0.04724
 19 Cu    0.04680    0.00286    0.00353
 20 Cu    0.01126    0.00982    0.00033
 21 Cu   -0.00557    0.01086   -0.01350
 22 Cu    0.01453   -0.01274    0.00591
 23 Cu    0.00318   -0.02511    0.01462
 24 Cu   -0.00068    0.01732   -0.02372
 25 Cu   -0.00373   -0.01683   -0.01179
 26 Cu    0.00053   -0.00816   -0.00197
 27 Cu   -0.00665   -0.00425   -0.00083
 28 Cu   -0.05307   -0.01288    0.01976
 29 Cu    0.00093   -0.00582   -0.00811
 30 Cu   -0.00582   -0.00581    0.03263
 31 Cu    0.00806    0.03827   -0.01077
 32 Cu   -0.02396    0.00485    0.00911
 33 Cu    0.01631    0.00314    0.00065
 34 Cu    0.00106    0.01509   -0.00011
 35 Cu   -0.00028    0.00523    0.00471
 36 Cu   -0.01079   -0.00350   -0.01928
 37 Cu   -0.01077    0.01370   -0.02019
 38 Cu    0.01319   -0.00930    0.00359
 39 Cu    0.01169    0.00344   -0.00870
 40 Cu    0.01709   -0.00700    0.01140
 41 Cu    0.00193    0.03831    0.00143
 42 Cu    0.01366    0.01299   -0.00420
 43 Cu    0.01764   -0.01737    0.00790
 44 Cu   -0.01388   -0.00044   -0.02793
 45 Cu    0.00167   -0.00644    0.00707
 46 Cu   -0.00658   -0.00906   -0.00160
 47 Cu    0.00411   -0.01315   -0.01683
 48 Cu   -0.01696   -0.01500    0.01556
 49 Cu    0.01258    0.00927    0.01934
 50 Cu    0.01030    0.01195    0.00624
 51 Cu   -0.01096   -0.01472    0.00135
 52 Cu   -0.01570    0.00706    0.00843
 53 Cu    0.01512   -0.00412   -0.02191
 54 Cl   -0.01428   -0.00552    0.01434
 55 Cl    0.01047    0.01097   -0.07069
 56 Cl    0.01575    0.00184   -0.04249
 57 Cl   -0.01589    0.00664    0.00033
 58 Cl    0.03791    0.01312   -0.04203
 59 Cl   -0.04105   -0.00467    0.01199
 60 Cl    0.00012    0.02200   -0.02234
 61 Cl    0.00128   -0.01999    0.00563
 62 Cl    0.01492   -0.01787   -0.01346
 63 Cl   -0.01676   -0.01619   -0.00939
 64 Cl   -0.02327   -0.01758    0.00996
 65 Cl    0.01060    0.01389   -0.04586
 66 Cl    0.03728    0.00321    0.04096
 67 Cl   -0.03476   -0.00439    0.00680

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                         Cl            
                                       
                             Cl        
             Cl        Cl              
                Cl      Cu             
            Cu    Cu     Cl            
         Clu    CCu   CCu   Cu         
                                       
        Cu    CCu    Cu    Cu          
            Cu    CCu   CCu            
                                       
          Cu    CCu   CCu    Cu        
        Cu    CCu    Cu    Cu          
                                       
            CCu   CCu    Cu            
          Cu    CCu   CCu    Cu        
                                       
         Cu   CCu   CCu    Cul         
            Cl     CuCl  Cu            
             Cu                        
              Cl        Cl             
        Cl                             
                                       
             Cl                        
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.959344    1.868056    9.845157    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.619179    0.516881   11.838174    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.197039    0.543373   11.810594    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.903073    1.832360   13.701142    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.576574    0.514457   15.535498    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.188321    0.525987   15.547775    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.884992    1.818385   17.399381    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.557740    0.513427   19.207185    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.143858    0.548606   19.342171    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.622149    3.139351   11.842440    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.575368    3.138999   15.549282    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.573731    3.128748   19.226758    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.165592    1.844505   10.083737    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.830546    0.536693   11.884769    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.135837    1.839997   13.694909    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.801240    0.546835   15.534578    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.113387    1.840555   17.378528    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.787308    0.542689   19.196169    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.559776    1.898485    9.966848    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.463401    4.456802    9.942171    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.193025    3.152449   11.779586    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.813909    3.159126   11.847177    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.492101    1.853638   13.682638    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.497932    4.453640   13.689861    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.194766    3.146539   15.549818    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.801817    3.153449   15.529532    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.481599    1.847319   17.403046    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.497603    4.449581   17.451490    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.231296    3.141251   19.314389    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.782765    3.187167   19.288927    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.914447    4.415794    9.924273    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.912588    7.061230   10.039616    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.584444    5.755582   11.858619    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.209357    5.754945   11.836599    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.892811    4.447098   13.710546    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.893284    7.054754   13.704072    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.561347    5.763056   15.544616    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.202312    5.748053   15.557305    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.883118    4.438833   17.394429    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.870200    7.063421   17.356698    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.536763    5.758394   19.151651    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.147812    5.705966   19.279410    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.119044    4.468759   10.010019    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.140468    7.084982   10.048279    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.810147    5.780050   11.846700    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.122436    4.459905   13.690684    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.118923    7.085063   13.702735    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.791257    5.770163   15.537194    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.079761    4.460617   17.385120    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.078068    7.087331   17.397578    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.745907    5.738768   19.363201    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.552518    7.052764    9.906134    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.505283    7.076054   13.689836    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.498689    7.063066   17.431814    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.362442    4.392084   21.493236    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.276987    3.212184    7.631127    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.194775   -0.773847   21.017664    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.440207    8.381997    8.250238    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.528286    4.523227   20.893741    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.149501    3.072739    8.342162    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.355979    0.579458    8.396651    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.323717    7.024185   20.830483    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.072922    1.794714   20.816259    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.608318    5.817624    8.416250    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.437272    5.684926    8.014017    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.220535    1.900772   21.238139    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.137064    4.410713   23.555414    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.568079    3.194239    5.606037    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:00:53 -4597.893517  -2.73
iter:   2 08:02:02 -4597.887124  -3.82  -2.86
iter:   3 08:03:14 -4597.912059c -4.04  -2.94
iter:   4 08:04:11 -4597.859809c -4.28  -2.82
iter:   5 08:05:09 -4597.854734c -4.83  -3.21
iter:   6 08:06:07 -4597.853200c -4.78  -3.41
iter:   7 08:07:08 -4597.852875c -5.79  -3.49
iter:   8 08:08:15 -4597.852594c -5.00  -3.56
iter:   9 08:09:28 -4597.852127c -6.30  -3.90
iter:  10 08:10:27 -4597.851725c -5.79  -3.98
iter:  11 08:11:44 -4597.851793c -6.84  -4.14c
iter:  12 08:12:43 -4597.851884c -6.83  -4.20c
iter:  13 08:13:38 -4597.851832c -7.55c -4.27c

Converged after 13 iterations.

Dipole moment: (-39.472563, -36.398775, -0.137797) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +541.520577
Potential:     -563.813689
External:        +0.000000
XC:            -4574.542794
Entropy (-ST):   -0.597208
Local:           -0.717322
--------------------------
Free energy:   -4598.150436
Extrapolated:  -4597.851832

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.48480    1.91075
  0   345     -0.43811    1.86132
  0   346     -0.33280    1.64804
  0   347     -0.18073    1.01151

  1   344     -0.38543    1.77593
  1   345     -0.28588    1.49092
  1   346     -0.22302    1.21937
  1   347     -0.05033    0.43479


Fermi level: -0.17842

No gap

Forces in eV/Ang:
  0 Cu   -0.01028   -0.01589    0.05120
  1 Cu    0.00463   -0.00187    0.02033
  2 Cu   -0.00214   -0.01134    0.02307
  3 Cu   -0.00227    0.02418   -0.00013
  4 Cu    0.00654    0.02275    0.00133
  5 Cu   -0.00154    0.00144    0.00185
  6 Cu    0.01615   -0.00030    0.00112
  7 Cu   -0.00172    0.02078   -0.02741
  8 Cu   -0.00542    0.00165   -0.00843
  9 Cu    0.00450    0.01533    0.00165
 10 Cu    0.00027    0.01218    0.01135
 11 Cu   -0.00968    0.00588    0.00445
 12 Cu   -0.01675    0.01583    0.01449
 13 Cu   -0.00409    0.00626   -0.00090
 14 Cu    0.00353    0.00813   -0.00535
 15 Cu   -0.00128   -0.00418   -0.01035
 16 Cu    0.00160    0.00257    0.00761
 17 Cu   -0.00424   -0.01807    0.01449
 18 Cu   -0.01434   -0.02370    0.03408
 19 Cu    0.04217    0.00579   -0.00353
 20 Cu   -0.01881   -0.00526    0.01251
 21 Cu    0.00287    0.01436    0.00270
 22 Cu   -0.00490   -0.01303   -0.00323
 23 Cu    0.00709   -0.00670   -0.00390
 24 Cu   -0.00210    0.00513    0.00270
 25 Cu    0.00596   -0.00872    0.00620
 26 Cu    0.01424   -0.00053   -0.00233
 27 Cu    0.01059    0.00512    0.00379
 28 Cu   -0.03927    0.01850   -0.00662
 29 Cu   -0.01165    0.00115   -0.00502
 30 Cu   -0.00939    0.00880    0.05295
 31 Cu   -0.01285    0.01501   -0.00648
 32 Cu   -0.00267    0.00728   -0.00268
 33 Cu   -0.01120    0.00137    0.00425
 34 Cu   -0.00692    0.00792   -0.01018
 35 Cu    0.00527    0.00057    0.01175
 36 Cu   -0.00143   -0.01167    0.00522
 37 Cu    0.00736    0.01251   -0.00198
 38 Cu    0.00757   -0.00387    0.00530
 39 Cu   -0.00171   -0.00205    0.00091
 40 Cu    0.01948   -0.01507   -0.01242
 41 Cu    0.00203    0.00491   -0.02445
 42 Cu    0.00927   -0.00126   -0.00456
 43 Cu    0.00688   -0.00594   -0.00204
 44 Cu   -0.01352   -0.00000   -0.00703
 45 Cu   -0.00139   -0.01339   -0.00954
 46 Cu   -0.00515   -0.01648    0.00655
 47 Cu    0.00360   -0.02404   -0.00283
 48 Cu   -0.00460   -0.00822    0.00477
 49 Cu   -0.00075   -0.00352   -0.00963
 50 Cu   -0.00357   -0.00163    0.00144
 51 Cu   -0.00362   -0.01782   -0.00124
 52 Cu    0.00425    0.00063    0.00474
 53 Cu    0.00308    0.00024   -0.02454
 54 Cl    0.00823   -0.01504    0.04978
 55 Cl    0.08171    0.00692   -0.00985
 56 Cl    0.02322    0.01894    0.01198
 57 Cl   -0.01133    0.00080   -0.00225
 58 Cl    0.03195    0.00441   -0.00388
 59 Cl   -0.02088   -0.00178   -0.00169
 60 Cl    0.00431    0.02310   -0.05323
 61 Cl    0.01132   -0.01546    0.04607
 62 Cl    0.01872    0.00042    0.02357
 63 Cl   -0.00734   -0.01518   -0.01787
 64 Cl   -0.03054   -0.00872   -0.01826
 65 Cl    0.00722   -0.00177    0.02752
 66 Cl   -0.01200   -0.00899   -0.08778
 67 Cl   -0.04171    0.00617   -0.03099

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                         Cl            
                                       
                             Cl        
             Cl        Cl              
                Cl      Cu             
            Cu    Cu     Cl            
         Clu    CCu   CCu   Cu         
                                       
        Cu    CCu    Cu    Cu          
            Cu    CCu   CCu            
                                       
          Cu    CCu   CCu    Cu        
        Cu    CCu    Cu    Cu          
                                       
            CCu   CCu    Cu            
          Cu    CCu   CCu    Cu        
                                       
         Cu   CCu   CCu    Cul         
            Cl     CuCl  Cu            
             Cu                        
              Cl        Cl             
        Cl                             
                                       
            Cl                         
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.942940    1.859862    9.863520    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.611847    0.513344   11.838367    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.192481    0.537737   11.812924    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.901322    1.834612   13.699041    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.578972    0.518850   15.535612    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.190601    0.525884   15.545805    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.888624    1.821167   17.401178    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.559120    0.519470   19.207029    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.144789    0.550464   19.347824    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.618484    3.139484   11.843255    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.576367    3.140438   15.547630    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.568071    3.132394   19.225946    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.155491    1.841747   10.085606    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.823353    0.535098   11.885345    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.134390    1.840266   13.694823    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.803070    0.544496   15.533870    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.113746    1.841264   17.378255    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.788520    0.541206   19.203035    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.545537    1.888799    9.966876    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.473351    4.455161    9.938647    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.194062    3.151084   11.782098    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.810098    3.158526   11.846509    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.492044    1.850090   13.684026    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.498997    4.450435   13.691659    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.194066    3.148747   15.546900    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.801386    3.150339   15.530608    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.480629    1.846418   17.403755    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.496724    4.451502   17.449410    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.221022    3.143815   19.317013    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.777875    3.187271   19.283216    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.918294    4.415010    9.933934    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.909746    7.062969   10.036200    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.581739    5.756796   11.860457    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.212457    5.755090   11.835978    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.892754    4.449799   13.708036    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.892188    7.056534   13.703725    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.562338    5.762980   15.542979    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.202496    5.751721   15.554284    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.887875    4.440403   17.394344    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.876864    7.065635   17.356135    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.547975    5.761196   19.150458    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.160515    5.716649   19.282790    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.124769    4.466519   10.011422    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.139082    7.080702   10.044534    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.807972    5.778149   11.843243    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.121044    4.458187   13.691480    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.116094    7.081701   13.702743    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.792847    5.768611   15.537048    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.081886    4.460265   17.384203    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.084561    7.089721   17.398899    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.759453    5.745157   19.353291    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.550220    7.048710    9.898997    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.502877    7.076306   13.690823    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.504368    7.066605   17.429776    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.349020    4.403560   21.467818    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.296034    3.200328    7.657255    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.185801   -0.758585   21.025672    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.452684    8.369882    8.239170    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.541165    4.523972   20.886488    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.137402    3.072870    8.348874    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.349433    0.581820    8.393262    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.330296    7.021708   20.834231    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.072819    1.805369   20.815043    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.609210    5.802060    8.416545    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.424316    5.682778    8.009084    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.231435    1.901585   21.240865    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.159722    4.403870   23.528528    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.545888    3.203570    5.638883    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:15:23 -4597.907803  -2.93
iter:   2 08:16:41 -4597.932210  -3.74  -2.84
iter:   3 08:18:00 -4597.860861c -4.41  -2.82
iter:   4 08:19:05 -4597.853914c -4.68  -3.19
iter:   5 08:20:18 -4597.853899c -4.99  -3.41
iter:   6 08:21:36 -4597.853810c -5.05  -3.48
iter:   7 08:22:31 -4597.853268c -5.73  -3.59
iter:   8 08:23:33 -4597.852844c -5.80  -3.74
iter:   9 08:25:10 -4597.852913c -6.25  -3.83
iter:  10 08:26:47 -4597.852422c -5.96  -4.02c
iter:  11 08:27:57 -4597.852348c -6.46  -4.10c
iter:  12 08:28:54 -4597.852320c -7.70c -4.39c

Converged after 12 iterations.

Dipole moment: (-40.820429, -36.489504, -0.142797) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +541.431312
Potential:     -563.715062
External:        +0.000000
XC:            -4574.535828
Entropy (-ST):   -0.601329
Local:           -0.732077
--------------------------
Free energy:   -4598.152985
Extrapolated:  -4597.852320

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.49435    1.90918
  0   345     -0.44615    1.85696
  0   346     -0.34341    1.64581
  0   347     -0.19244    1.01323

  1   344     -0.39365    1.76958
  1   345     -0.29488    1.48188
  1   346     -0.23555    1.22491
  1   347     -0.05909    0.42598


Fermi level: -0.18979

No gap

Forces in eV/Ang:
  0 Cu    0.01235    0.00755    0.01647
  1 Cu    0.01462    0.00680    0.02217
  2 Cu   -0.00317   -0.00586    0.00996
  3 Cu    0.00263    0.01284    0.00203
  4 Cu    0.00547    0.01723   -0.00056
  5 Cu   -0.00686    0.00417    0.00577
  6 Cu    0.00275   -0.00010   -0.01414
  7 Cu    0.00208    0.00924   -0.02710
  8 Cu   -0.00701   -0.00340   -0.01272
  9 Cu    0.00488    0.01249    0.00936
 10 Cu    0.00046    0.01180    0.01523
 11 Cu   -0.01241    0.00859   -0.00354
 12 Cu   -0.01585    0.01538    0.00988
 13 Cu    0.00879    0.00537   -0.00434
 14 Cu    0.00280    0.00651   -0.01112
 15 Cu   -0.00441    0.00017   -0.00355
 16 Cu   -0.00434   -0.00145    0.00965
 17 Cu    0.00174   -0.00031   -0.00379
 18 Cu   -0.01615   -0.00678    0.02627
 19 Cu    0.01235   -0.01200    0.00744
 20 Cu   -0.01520   -0.00126    0.00878
 21 Cu    0.00663    0.00807   -0.00036
 22 Cu   -0.01012   -0.00494   -0.01130
 23 Cu    0.00361    0.00815   -0.01414
 24 Cu   -0.00063   -0.00353    0.01043
 25 Cu    0.00702    0.00039    0.00766
 26 Cu    0.01637    0.00802    0.00233
 27 Cu    0.00777    0.00047    0.00927
 28 Cu   -0.00950    0.02532   -0.01972
 29 Cu   -0.02163    0.00946    0.00863
 30 Cu    0.00641   -0.00153    0.02517
 31 Cu   -0.01566   -0.00763   -0.00311
 32 Cu    0.01383    0.00602   -0.01677
 33 Cu   -0.02295   -0.00658   -0.00688
 34 Cu   -0.00611    0.00136   -0.01028
 35 Cu    0.00615   -0.00220    0.00426
 36 Cu    0.00135   -0.01180    0.01523
 37 Cu    0.01175    0.00352    0.00679
 38 Cu   -0.00234    0.00226    0.00307
 39 Cu   -0.01384   -0.00360   -0.00120
 40 Cu    0.00420   -0.01267   -0.01706
 41 Cu    0.00418   -0.01464   -0.03316
 42 Cu    0.01086   -0.00710   -0.00233
 43 Cu    0.00182    0.00040   -0.00164
 44 Cu   -0.00699   -0.00103    0.01067
 45 Cu   -0.00002   -0.00993   -0.01513
 46 Cu   -0.00230   -0.01422    0.00337
 47 Cu   -0.00103   -0.01775    0.00156
 48 Cu    0.00021    0.00023   -0.00156
 49 Cu   -0.00586   -0.01115   -0.02073
 50 Cu   -0.01475   -0.02285    0.01303
 51 Cu    0.00341    0.00023    0.00182
 52 Cu    0.01107   -0.00277   -0.00121
 53 Cu   -0.00293   -0.00042   -0.01964
 54 Cl    0.06234   -0.00423    0.08250
 55 Cl   -0.00542   -0.01439   -0.08996
 56 Cl    0.04747    0.02088   -0.00573
 57 Cl   -0.05133   -0.00717    0.03839
 58 Cl    0.01855    0.00741    0.00998
 59 Cl   -0.00950   -0.01027    0.00915
 60 Cl   -0.01309    0.03864   -0.02172
 61 Cl    0.02850   -0.03637    0.03287
 62 Cl    0.00282    0.02054    0.01740
 63 Cl    0.00962   -0.01676    0.00649
 64 Cl   -0.01945   -0.00185   -0.02471
 65 Cl    0.00359    0.00615    0.03568
 66 Cl    0.03653   -0.00641   -0.04175
 67 Cl   -0.09085    0.01029   -0.04178

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                        Cl             
                                       
                             Cl        
             Cl        Cl              
                Cl      Cu             
            Cu    Cu     Cl            
         Clu    CCu   CCu   Cu         
                                       
        Cu    CCu    Cu    Cu          
            CCu   CCu   CCu            
                                       
          Cu    CCu   CCu    Cu        
         Cu   CCu    Cu    Cu          
                                       
            CCu   CCu    Cu            
          Cu    CCu   CCu    Cu        
                                       
         Cu   CCu    Cu    Cul         
            CCu    CuCl  Cu            
                                       
              Cl        Cl             
        Cl                             
                                       
             Cl                        
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.921186    1.847334    9.884432    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.600929    0.505412   11.840027    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.185233    0.530380   11.819457    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.899076    1.841594   13.696807    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.584540    0.527701   15.536690    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.195742    0.524731   15.542406    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.895372    1.824027   17.400323    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.561249    0.532199   19.197560    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.147618    0.550726   19.355132    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.622021    3.139352   11.838602    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.576388    3.144729   15.547460    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.550414    3.141737   19.219748    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.144135    1.838100   10.088413    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.814060    0.533890   11.887544    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.136032    1.842307   13.692383    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.807955    0.540445   15.530081    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.110982    1.844112   17.377584    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.788541    0.536731   19.218131    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.525266    1.875824    9.974429    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.501721    4.455231    9.949819    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.194942    3.150031   11.783510    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.808824    3.157937   11.848845    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.491941    1.843374   13.685704    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.500934    4.443613   13.693093    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.193497    3.153329   15.543088    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.800604    3.144359   15.531192    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.482476    1.844012   17.405058    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.495790    4.454027   17.449874    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.192011    3.147358   19.304499    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.755923    3.195391   19.292301    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.935372    4.408016    9.935847    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.906738    7.068621   10.027578    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.580247    5.758976   11.865056    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.215542    5.756437   11.835991    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.892870    4.454995   13.704406    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.889857    7.059532   13.705725    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.560858    5.761606   15.542293    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.203743    5.758877   15.548961    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.892629    4.443699   17.391136    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.886443    7.068711   17.354192    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.563509    5.766281   19.146832    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.179787    5.730681   19.283107    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.141990    4.460548   10.017739    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.139142    7.073335   10.043860    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.805336    5.776974   11.841563    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.121048    4.452983   13.690330    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.110664    7.075578   13.702548    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.795528    5.763688   15.534231    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.076517    4.460952   17.388153    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.095555    7.095109   17.401655    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.775367    5.751284   19.352756    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.544820    7.042272    9.889236    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.498307    7.078453   13.692404    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.515711    7.069338   17.424756    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.362854    4.429518   21.505822    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.299116    3.173060    7.607560    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.194403   -0.733142   21.026638    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.444547    8.354767    8.238603    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.566089    4.525947   20.874495    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.113394    3.072435    8.362247    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.332480    0.596190    8.375312    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.346959    7.009551   20.853298    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.075288    1.819771   20.812590    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.609519    5.775951    8.418324    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.369848    5.663475    8.013073    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.274526    1.916352   21.236685    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.155261    4.296016   23.545752    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.540782    3.309931    5.611659    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:30:24 -4598.014159  -2.33
iter:   2 08:31:22 -4597.940123  -3.30  -2.61
iter:   3 08:32:19 -4597.894111c -4.10  -2.78
iter:   4 08:33:33 -4597.884623c -4.63  -2.85
iter:   5 08:34:36 -4597.885122c -3.94  -2.96
iter:   6 08:35:43 -4597.869599c -4.87  -3.06
iter:   7 08:37:02 -4597.866167c -4.92  -3.27
iter:   8 08:38:06 -4597.864925c -4.83  -3.39
iter:   9 08:39:18 -4597.863991c -5.55  -3.67
iter:  10 08:40:22 -4597.863570c -5.80  -3.94
iter:  11 08:41:20 -4597.863914c -5.49  -4.05c
iter:  12 08:42:33 -4597.863912c -6.63  -4.16c
iter:  13 08:43:53 -4597.863698c -6.82  -4.26c
iter:  14 08:44:51 -4597.863501c -6.39  -4.35c
iter:  15 08:45:51 -4597.863490c -7.11  -4.46c
iter:  16 08:47:05 -4597.863519c -7.89c -4.66c

Converged after 16 iterations.

Dipole moment: (-42.544534, -36.304494, -0.140002) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +541.104905
Potential:     -563.438238
External:        +0.000000
XC:            -4574.498947
Entropy (-ST):   -0.595793
Local:           -0.733344
--------------------------
Free energy:   -4598.161415
Extrapolated:  -4597.863519

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.46376    1.91364
  0   345     -0.40662    1.85201
  0   346     -0.31154    1.65728
  0   347     -0.15732    1.01692

  1   344     -0.34658    1.74571
  1   345     -0.25613    1.47068
  1   346     -0.20389    1.24470
  1   347     -0.02426    0.42941


Fermi level: -0.15394

No gap

Forces in eV/Ang:
  0 Cu    0.01852    0.01120    0.00078
  1 Cu    0.02732    0.03265    0.01368
  2 Cu   -0.01269   -0.00414   -0.01408
  3 Cu    0.01022   -0.01240    0.00938
  4 Cu   -0.00634    0.00469   -0.00296
  5 Cu   -0.01210    0.01042    0.01530
  6 Cu   -0.02574    0.00455   -0.02783
  7 Cu    0.00943   -0.01208   -0.01843
  8 Cu   -0.00039    0.00076   -0.01105
  9 Cu   -0.00555    0.00253    0.03327
 10 Cu   -0.00243    0.00936    0.02504
 11 Cu   -0.00352    0.00803   -0.00348
 12 Cu   -0.02035    0.00639    0.01369
 13 Cu    0.02233   -0.00488   -0.01339
 14 Cu   -0.00525   -0.00197   -0.00803
 15 Cu   -0.00955    0.01194    0.00533
 16 Cu   -0.01486   -0.01125    0.01638
 17 Cu    0.00989    0.02262   -0.02769
 18 Cu   -0.01323    0.01729    0.01371
 19 Cu   -0.03536   -0.04475    0.01038
 20 Cu   -0.01317   -0.01219    0.02340
 21 Cu    0.01317   -0.01005   -0.00182
 22 Cu   -0.01568    0.01119   -0.01433
 23 Cu   -0.00598    0.03663   -0.02140
 24 Cu    0.00740   -0.01839    0.02560
 25 Cu    0.00778    0.01449    0.00901
 26 Cu    0.01311    0.01864    0.01366
 27 Cu    0.01445    0.00626   -0.00344
 28 Cu    0.03384    0.02287   -0.00942
 29 Cu   -0.01481   -0.01023    0.01778
 30 Cu    0.01875    0.00233   -0.00446
 31 Cu   -0.01252   -0.03024   -0.00237
 32 Cu    0.03765    0.00644   -0.04008
 33 Cu   -0.03728   -0.01344   -0.01933
 34 Cu   -0.00294   -0.00687    0.00103
 35 Cu    0.00308   -0.00664    0.00626
 36 Cu    0.01158   -0.00761    0.02767
 37 Cu    0.01646   -0.01414    0.02217
 38 Cu   -0.02300    0.01552   -0.00106
 39 Cu   -0.02447    0.00401    0.00404
 40 Cu   -0.01628   -0.00347   -0.01354
 41 Cu    0.00824   -0.02668   -0.03057
 42 Cu   -0.00110   -0.00771   -0.00444
 43 Cu   -0.01256    0.00031    0.01025
 44 Cu    0.01127   -0.00469    0.02924
 45 Cu    0.00423    0.00155   -0.01521
 46 Cu    0.01470   -0.01053    0.00927
 47 Cu   -0.00761   -0.00503    0.01513
 48 Cu    0.01028    0.01553   -0.01072
 49 Cu   -0.01769   -0.02880   -0.02951
 50 Cu   -0.00282   -0.00960   -0.00726
 51 Cu    0.00631    0.02096    0.00854
 52 Cu    0.02184   -0.01292    0.00236
 53 Cu   -0.00607    0.00592   -0.00213
 54 Cl    0.01796   -0.01224    0.07334
 55 Cl   -0.02278   -0.01281   -0.15944
 56 Cl    0.04415   -0.01433   -0.01431
 57 Cl   -0.02989   -0.03065    0.02198
 58 Cl    0.01750   -0.01737    0.02056
 59 Cl   -0.01344    0.02172   -0.01445
 60 Cl    0.01845   -0.00228    0.00697
 61 Cl    0.00698    0.00015   -0.00519
 62 Cl   -0.01168    0.02391    0.02065
 63 Cl    0.00824    0.01102   -0.01021
 64 Cl   -0.01961    0.06204   -0.01650
 65 Cl    0.02536   -0.02730    0.01352
 66 Cl    0.01411    0.00756   -0.03086
 67 Cl   -0.02535    0.00132    0.05492

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                        Cl             
                                       
                             Cl        
             Cl        Cl              
                Cl      Cu             
            Cu    Cu     Cl            
         Clu    Cu    CCu   Cu         
                                       
        Cu    CCu    Cu    Cu          
            CCu   CCu   CCu            
                                       
          Cu    CCu   CCu    Cu        
         Cu   CCu    Cu    Cu          
                                       
            CCu   CCu    Cu            
          Cu    CCu   CCu    Cu        
                            Cl         
         Cu   CCu    Cu    Cu          
            CCu    CuCl  Cu            
                                       
                        Cl             
        Cl    Cl                       
                                       
             Cl                        
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.922395    1.847474    9.887466    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.600455    0.507488   11.843037    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.182267    0.528418   11.824410    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.900363    1.846360   13.697500    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.586782    0.531936   15.537208    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.197594    0.524636   15.542678    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.894405    1.824356   17.395696    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.559684    0.534753   19.186740    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.146068    0.550180   19.351717    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.628213    3.141966   11.835327    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.574688    3.147977   15.550935    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.540607    3.143322   19.220956    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.143242    1.840554   10.087087    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.816046    0.534885   11.888288    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.140136    1.844229   13.690529    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.810226    0.540277   15.527066    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.106700    1.844382   17.380459    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.784320    0.533155   19.223283    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.521780    1.875386    9.989331    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.514810    4.454079    9.961603    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.193614    3.150871   11.786662    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.815625    3.158464   11.852415    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.492220    1.842314   13.684944    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.501965    4.443877   13.691856    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.193781    3.153627   15.544256    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.801989    3.142523   15.531848    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.485567    1.842666   17.405780    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.496996    4.453518   17.450308    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.178663    3.149626   19.291574    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.740989    3.197085   19.307711    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.947762    4.406495    9.927646    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.908981    7.072401   10.022875    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.584703    5.761126   11.862981    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.213082    5.758035   11.836552    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.891894    4.457128   13.703863    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.888683    7.059718   13.709642    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.558086    5.759063   15.545020    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.204506    5.760046   15.548974    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.887647    4.445406   17.388051    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.884865    7.068914   17.353570    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.563991    5.764923   19.147342    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.183332    5.730044   19.272278    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.151076    4.460722   10.015266    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.142013    7.073361   10.047973    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.807538    5.777305   11.845757    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.123433    4.450162   13.687922    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.109901    7.072362   13.704044    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.795026    5.758380   15.533712    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.070327    4.460533   17.393528    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.097362    7.092053   17.400219    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.772684    5.747786   19.360500    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.545372    7.039976    9.890724    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.498050    7.078939   13.693903    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.519599    7.068710   17.420139    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.382748    4.429856   21.568893    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.289277    3.171013    7.527964    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.215248   -0.734369   21.016180    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.423635    8.357293    8.251665    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.577702    4.524778   20.873218    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.102743    3.075366    8.363433    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.332602    0.605804    8.363603    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.348798    7.001349   20.865103    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.076861    1.816830   20.818027    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.608185    5.776359    8.412351    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.340907    5.656156    8.020840    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.295511    1.923358   21.230392    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.124305    4.215083   23.567760    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.564160    3.388858    5.574700    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:49:20 -4597.951138  -2.57
iter:   2 08:50:22 -4597.913379  -3.71  -2.79
iter:   3 08:51:25 -4597.901103c -4.47  -2.97
iter:   4 08:52:30 -4597.895673c -4.08  -3.05
iter:   5 08:53:32 -4597.896395c -4.54  -3.11
iter:   6 08:54:42 -4597.889091c -4.39  -3.12
iter:   7 08:56:09 -4597.886035c -5.36  -3.43
iter:   8 08:57:21 -4597.884844c -5.36  -3.51
iter:   9 08:58:33 -4597.884840c -5.78  -3.85
iter:  10 08:59:33 -4597.884635c -5.72  -3.93
iter:  11 09:00:31 -4597.884398c -6.84  -4.01c
iter:  12 09:01:54 -4597.884477c -6.55  -4.23c
iter:  13 09:03:30 -4597.884383c -6.98  -4.23c
iter:  14 09:04:43 -4597.884313c -7.60c -4.45c

Converged after 14 iterations.

Dipole moment: (-43.372503, -36.128601, -0.140450) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +541.774829
Potential:     -563.870353
External:        +0.000000
XC:            -4574.767677
Entropy (-ST):   -0.581131
Local:           -0.730548
--------------------------
Free energy:   -4598.174879
Extrapolated:  -4597.884313

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.39233    1.91953
  0   345     -0.33123    1.85661
  0   346     -0.23798    1.67192
  0   347     -0.07525    1.00060

  1   344     -0.26348    1.73601
  1   345     -0.17912    1.47763
  1   346     -0.12656    1.25160
  1   347      0.05556    0.42599


Fermi level: -0.07514

No gap

Forces in eV/Ang:
  0 Cu   -0.01054   -0.01374    0.02392
  1 Cu    0.01707    0.02100   -0.00156
  2 Cu   -0.00049   -0.00634   -0.01496
  3 Cu    0.00635   -0.02715    0.02532
  4 Cu   -0.01792   -0.00792   -0.00446
  5 Cu   -0.00940    0.00587    0.00953
  6 Cu   -0.02865    0.01176   -0.01566
  7 Cu    0.00939   -0.02768    0.01442
  8 Cu    0.00624    0.00903   -0.00825
  9 Cu   -0.01597    0.00110    0.02083
 10 Cu   -0.00419   -0.00201    0.01453
 11 Cu   -0.00071    0.00590   -0.00644
 12 Cu   -0.00637   -0.00670    0.00519
 13 Cu    0.02381   -0.01437   -0.00818
 14 Cu   -0.01144   -0.00672    0.00185
 15 Cu   -0.01497    0.01563    0.01404
 16 Cu   -0.01377   -0.00893    0.00846
 17 Cu    0.01643    0.02210   -0.02747
 18 Cu    0.00155    0.01644   -0.00375
 19 Cu   -0.05299   -0.03980    0.00817
 20 Cu    0.00087   -0.00534    0.02147
 21 Cu    0.00069   -0.01208   -0.00758
 22 Cu   -0.00911    0.01593   -0.00997
 23 Cu   -0.01331    0.03067   -0.01439
 24 Cu    0.01315   -0.01299    0.02057
 25 Cu   -0.00094    0.01565   -0.00373
 26 Cu   -0.00119    0.01533    0.01710
 27 Cu    0.01080   -0.00177   -0.00616
 28 Cu    0.04741   -0.00024    0.00714
 29 Cu    0.01325   -0.03437   -0.01312
 30 Cu   -0.00474    0.02571    0.01536
 31 Cu   -0.00606   -0.02155   -0.00362
 32 Cu    0.02849    0.00388   -0.03576
 33 Cu   -0.02171   -0.00674   -0.02200
 34 Cu    0.00585   -0.00739    0.01848
 35 Cu    0.00824   -0.00624   -0.00063
 36 Cu    0.01509    0.00100    0.01874
 37 Cu    0.01019   -0.01866    0.02484
 38 Cu   -0.01523    0.01153    0.00384
 39 Cu   -0.02315    0.00781    0.00068
 40 Cu   -0.02428    0.00515    0.00209
 41 Cu   -0.00421   -0.01253   -0.01539
 42 Cu   -0.00125   -0.00663    0.00831
 43 Cu   -0.01405   -0.00469    0.02135
 44 Cu    0.01692   -0.00833    0.01662
 45 Cu    0.00719    0.01494   -0.00499
 46 Cu    0.02437   -0.00204    0.00688
 47 Cu   -0.00309    0.01084    0.00591
 48 Cu    0.01076    0.00819    0.00145
 49 Cu   -0.01741   -0.01394   -0.01999
 50 Cu    0.02541    0.02430   -0.04394
 51 Cu    0.00177    0.02721    0.02318
 52 Cu    0.01785   -0.00973    0.00613
 53 Cu   -0.01502    0.00843    0.00393
 54 Cl   -0.05751    0.01915    0.02805
 55 Cl    0.05226   -0.06075   -0.09547
 56 Cl    0.04692   -0.03073   -0.03400
 57 Cl   -0.04185    0.00148    0.00858
 58 Cl   -0.00264   -0.01140    0.02529
 59 Cl   -0.00281    0.01551   -0.02112
 60 Cl    0.01949    0.02534    0.03756
 61 Cl    0.00597   -0.01533   -0.02728
 62 Cl   -0.01539    0.02549    0.00802
 63 Cl    0.02852   -0.00246   -0.00722
 64 Cl   -0.02197    0.05895   -0.01508
 65 Cl    0.03378   -0.02877   -0.00480
 66 Cl    0.06838   -0.00961    0.08588
 67 Cl   -0.08208    0.02248   -0.07145

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                        Cl             
                                       
                       Cl    Cl        
             Cl                        
                        Cu             
            Cu  ClCu     Cl            
         Clu    Cu    CCu   Cu         
                                       
        Cu    CCu   CCu    Cu          
            CCu   CCu   CCu            
                                       
          Cu    CCu   CCu   Cu         
         Cu   CCu    Cu    Cu          
                                       
            CCu   CCu    Cu            
          Cu    Cu    CCu    Cu        
                           Cl          
         Cu   CCu    Cu    Cu          
            CCu    CuCl  Cu            
                        Cl             
                                       
        Cl    Cl                       
                                       
             Cl                        
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.925074    1.847785    9.894190    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.599404    0.512088   11.849710    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.175693    0.524070   11.835387    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.903214    1.856925   13.699035    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.591752    0.541324   15.538357    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.201698    0.524424   15.543281    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.892262    1.825085   17.385442    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.556215    0.540416   19.162756    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.142634    0.548969   19.344147    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.641938    3.147761   11.828068    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.570919    3.155177   15.558638    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.518868    3.146833   19.223635    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.141262    1.845994   10.084149    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.820448    0.537089   11.889939    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.149232    1.848489   13.686420    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.815258    0.539906   15.520382    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.097209    1.844980   17.386831    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.774964    0.525228   19.234701    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.514054    1.874416   10.022362    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.543822    4.451527    9.987722    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.190670    3.152734   11.793650    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.830701    3.159631   11.860328    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.492839    1.839965   13.683260    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.504250    4.444461   13.689115    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.194411    3.154287   15.546846    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.805061    3.138454   15.533302    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.492419    1.839682   17.407379    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.499669    4.452389   17.451270    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.149077    3.154653   19.262927    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.707888    3.200840   19.341867    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.975225    4.403125    9.909469    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.913952    7.080779   10.012452    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.594578    5.765893   11.858384    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.207629    5.761579   11.837795    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.889730    4.461856   13.702660    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.886080    7.060131   13.718324    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.551942    5.753427   15.551062    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.206199    5.762638   15.549002    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.876606    4.449188   17.381215    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.881368    7.069365   17.352193    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.565060    5.761914   19.148472    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.191191    5.728632   19.248274    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.171215    4.461109   10.009783    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.148379    7.073418   10.057088    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.812420    5.778041   11.855052    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.128719    4.443910   13.682587    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.108209    7.065232   13.707361    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.793914    5.746615   15.532564    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.056607    4.459604   17.405443    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.101367    7.085282   17.397037    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.766737    5.740034   19.377666    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.546594    7.034888    9.894022    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.497481    7.080017   13.697225    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.528215    7.067319   17.409904    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.426844    4.430605   21.708689    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.267469    3.166476    7.351540    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.261450   -0.737088   20.993001    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.377286    8.362892    8.280618    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.603443    4.522186   20.870390    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.079134    3.081862    8.366061    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.332873    0.627115    8.337651    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.352874    6.983170   20.891270    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.080346    1.810313   20.830078    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.605230    5.777265    8.399112    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.276760    5.639931    8.038055    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.342024    1.938886   21.216442    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.055690    4.035694   23.616542    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.615975    3.563800    5.492782    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:06:27 -4598.180120  -1.84
iter:   2 09:07:23 -4598.037121  -2.95  -2.46
iter:   3 09:08:19 -4598.053457c -3.55  -2.61
iter:   4 09:09:16 -4597.995373c -3.44  -2.58
iter:   5 09:10:18 -4597.909583c -3.54  -2.67
iter:   6 09:11:20 -4597.912033c -3.63  -2.98
iter:   7 09:12:25 -4597.909235c -4.54  -3.07
iter:   8 09:13:37 -4597.895610c -4.68  -3.22
iter:   9 09:14:57 -4597.891358c -4.30  -3.45
iter:  10 09:16:04 -4597.890673c -5.51  -3.71
iter:  11 09:17:33 -4597.890024c -5.78  -3.72
iter:  12 09:18:50 -4597.889932c -6.11  -3.86
iter:  13 09:19:47 -4597.889894c -5.93  -3.93
iter:  14 09:20:46 -4597.889833c -6.96  -4.21c
iter:  15 09:21:50 -4597.889744c -6.23  -4.30c
iter:  16 09:23:08 -4597.889729c -7.09  -4.44c
iter:  17 09:24:19 -4597.889730c -7.04  -4.49c
iter:  18 09:25:24 -4597.889723c -7.60c -4.63c

Converged after 18 iterations.

Dipole moment: (-45.053834, -35.736470, -0.112626) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +544.375718
Potential:     -565.674070
External:        +0.000000
XC:            -4575.564857
Entropy (-ST):   -0.558410
Local:           -0.747310
--------------------------
Free energy:   -4598.168928
Extrapolated:  -4597.889723

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.26119    1.92743
  0   345     -0.19251    1.86075
  0   346     -0.10450    1.69430
  0   347      0.07307    0.96839

  1   344     -0.11005    1.70840
  1   345     -0.03994    1.48798
  1   346      0.01682    1.24457
  1   347      0.19918    0.42019


Fermi level: 0.06674

No gap

Forces in eV/Ang:
  0 Cu   -0.07009   -0.05825    0.06688
  1 Cu    0.00150    0.00175   -0.04136
  2 Cu    0.01976   -0.00659   -0.02026
  3 Cu   -0.00170   -0.05676    0.05360
  4 Cu   -0.04394   -0.03347   -0.01058
  5 Cu   -0.00137   -0.00232   -0.00761
  6 Cu   -0.03351    0.02532    0.00193
  7 Cu    0.01061   -0.06417    0.08086
  8 Cu    0.02215    0.03018   -0.00549
  9 Cu   -0.03797   -0.00523   -0.00565
 10 Cu   -0.00911   -0.02746   -0.01378
 11 Cu    0.00237    0.00420   -0.01035
 12 Cu    0.02420   -0.03409   -0.01216
 13 Cu    0.02556   -0.03559    0.00493
 14 Cu   -0.02486   -0.01799    0.02748
 15 Cu   -0.02675    0.02214    0.02955
 16 Cu   -0.00992   -0.00344   -0.01680
 17 Cu    0.02750    0.01602   -0.02270
 18 Cu    0.03798    0.01425   -0.04557
 19 Cu   -0.09036   -0.02924   -0.01374
 20 Cu    0.03162    0.01008    0.02649
 21 Cu   -0.02469   -0.01722   -0.02272
 22 Cu    0.00637    0.02591   -0.00101
 23 Cu   -0.02866    0.01728   -0.00034
 24 Cu    0.02530    0.00003    0.00650
 25 Cu   -0.01966    0.01803   -0.03480
 26 Cu   -0.03652    0.00788    0.01969
 27 Cu    0.00065   -0.02001   -0.02107
 28 Cu    0.07816   -0.05095    0.05212
 29 Cu    0.06609   -0.08695   -0.07240
 30 Cu   -0.04346    0.07221    0.05178
 31 Cu    0.01075   -0.00099   -0.00999
 32 Cu    0.00840   -0.00340   -0.02715
 33 Cu    0.01738    0.00497   -0.03185
 34 Cu    0.02479   -0.00731    0.05549
 35 Cu    0.02014   -0.00447   -0.01553
 36 Cu    0.02234    0.02099   -0.00870
 37 Cu   -0.00382   -0.02878    0.02625
 38 Cu    0.00145    0.00506    0.00946
 39 Cu   -0.01900    0.01568   -0.01499
 40 Cu   -0.04213    0.02362    0.03405
 41 Cu   -0.03507    0.02046    0.01957
 42 Cu    0.00034   -0.00483    0.03166
 43 Cu   -0.01805   -0.01263    0.03745
 44 Cu    0.02728   -0.01353   -0.00956
 45 Cu    0.01549    0.04591    0.01977
 46 Cu    0.04589    0.01458    0.00058
 47 Cu    0.00657    0.04224   -0.01320
 48 Cu    0.01280   -0.00327    0.01976
 49 Cu   -0.02083    0.01571    0.00156
 50 Cu    0.08875    0.09902   -0.12902
 51 Cu   -0.00873    0.03787    0.05044
 52 Cu    0.00762   -0.00478    0.01308
 53 Cu   -0.02982    0.01301    0.01141
 54 Cl   -0.27694    0.19674   -0.29469
 55 Cl    0.27464   -0.27464    0.32688
 56 Cl    0.05251   -0.07918   -0.06558
 57 Cl   -0.05698    0.07592   -0.02507
 58 Cl   -0.03135    0.00145    0.02005
 59 Cl    0.00937    0.00675   -0.01303
 60 Cl   -0.00447    0.06879    0.11646
 61 Cl    0.02053   -0.03599   -0.09379
 62 Cl   -0.02139    0.03145   -0.02004
 63 Cl    0.05212   -0.02991    0.00668
 64 Cl   -0.04941    0.03771    0.01577
 65 Cl    0.07151   -0.02445   -0.05279
 66 Cl    0.26833   -0.13843    0.61755
 67 Cl   -0.32936    0.18335   -0.68555

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                        Cl             
                                       
                       Cl    Cl        
             Cl                        
                Cl      Cu             
            Cu    Cu     Cl            
         Clu    Cu    CCu   Cu         
                                       
        Cu    CCu    Cu    Cu          
            CCu   CCu   CCu            
                                       
          Cu    CCu   CCu   Cu         
         Cu   CCu    Cu    Cu          
                                       
            CCu   CCu    Cu            
          Cu    CCu   CCu    Cu        
                            Cl         
         Cu   CCu    Cu    Cu          
            CCu    CuCl  Cu            
                                       
                        Cl             
        Cl    Cl                       
                                       
             Cl                        
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.923378    1.847588    9.889933    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.600069    0.509176   11.845485    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.179855    0.526823   11.828437    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.901409    1.850236   13.698063    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.588605    0.535381   15.537629    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.199100    0.524558   15.542900    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.893619    1.824624   17.391934    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.558411    0.536831   19.177941    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.144809    0.549736   19.348939    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.633248    3.144092   11.832664    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.573305    3.150619   15.553761    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.532631    3.144610   19.221939    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.142515    1.842550   10.086009    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.817661    0.535694   11.888894    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.143473    1.845792   13.689021    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.812072    0.540141   15.524614    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.103218    1.844601   17.382797    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.780887    0.530246   19.227472    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.518945    1.875030   10.001450    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.525454    4.453143    9.971186    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.192534    3.151554   11.789226    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.821156    3.158892   11.855318    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.492447    1.841452   13.684326    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.502803    4.444091   13.690851    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.194012    3.153869   15.545206    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.803116    3.141030   15.532381    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.488081    1.841571   17.406367    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.497977    4.453104   17.450661    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.167809    3.151470   19.281064    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.728845    3.198463   19.320242    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.957838    4.405259    9.920977    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.910805    7.075475   10.019051    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.588326    5.762875   11.861295    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.211081    5.759336   11.837008    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.891100    4.458863   13.703422    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.887728    7.059869   13.712827    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.555832    5.756996   15.547236    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.205127    5.760997   15.548984    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.883597    4.446793   17.385543    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.883582    7.069079   17.353065    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.564383    5.763819   19.147757    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.186216    5.729526   19.263471    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.158465    4.460864   10.013254    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.144349    7.073382   10.051317    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.809329    5.777575   11.849167    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.125372    4.447868   13.685965    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.109280    7.069746   13.705261    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.794618    5.754064   15.533291    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.065293    4.460192   17.397900    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.098831    7.089569   17.399052    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.770502    5.744942   19.366798    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.545820    7.038109    9.891934    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.497841    7.079335   13.695122    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.522760    7.068200   17.416384    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.398926    4.430131   21.620182    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.281276    3.169348    7.463237    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.232198   -0.735367   21.007676    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.406631    8.359347    8.262287    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.587146    4.523827   20.872181    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.094081    3.077749    8.364397    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.332702    0.613623    8.354082    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.350294    6.994680   20.874703    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.078139    1.814439   20.822448    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.607101    5.776691    8.407494    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.317373    5.650203    8.027156    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.312576    1.929055   21.225274    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.099131    4.149268   23.585658    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.583170    3.453041    5.544646    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:27:10 -4598.019848  -2.18
iter:   2 09:28:29 -4597.979214  -3.34  -2.66
iter:   3 09:29:31 -4598.018143c -3.77  -2.76
iter:   4 09:30:33 -4597.929015c -3.44  -2.66
iter:   5 09:31:40 -4597.918641c -4.35  -2.94
iter:   6 09:32:54 -4597.898075c -4.17  -3.02
iter:   7 09:34:03 -4597.898617c -4.60  -3.28
iter:   8 09:35:44 -4597.897745c -4.32  -3.39
iter:   9 09:36:55 -4597.895622c -5.73  -3.60
iter:  10 09:37:54 -4597.894044c -5.10  -3.69
iter:  11 09:38:52 -4597.894077c -6.10  -3.90
iter:  12 09:40:08 -4597.894037c -6.53  -4.04c
iter:  13 09:41:16 -4597.894035c -6.07  -4.09c
iter:  14 09:42:24 -4597.894020c -6.93  -4.31c
iter:  15 09:43:30 -4597.894028c -6.56  -4.42c
iter:  16 09:44:32 -4597.894031c -7.99c -4.61c

Converged after 16 iterations.

Dipole moment: (-44.015333, -35.984291, -0.132419) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +542.278530
Potential:     -564.125386
External:        +0.000000
XC:            -4575.017465
Entropy (-ST):   -0.570950
Local:           -0.744235
--------------------------
Free energy:   -4598.179506
Extrapolated:  -4597.894031

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.33962    1.92320
  0   345     -0.27554    1.85909
  0   346     -0.18411    1.68193
  0   347     -0.01498    0.98706

  1   344     -0.20189    1.72665
  1   345     -0.12274    1.48220
  1   346     -0.06899    1.25161
  1   347      0.11391    0.42336


Fermi level: -0.01757

No gap

Forces in eV/Ang:
  0 Cu   -0.02765   -0.02008    0.02901
  1 Cu    0.01162    0.01264   -0.01580
  2 Cu    0.00719   -0.00810   -0.01762
  3 Cu    0.00327   -0.03987    0.03842
  4 Cu   -0.02773   -0.01787   -0.00737
  5 Cu   -0.00609    0.00184    0.00296
  6 Cu   -0.03161    0.01440   -0.01090
  7 Cu    0.01015   -0.04233    0.03884
  8 Cu    0.01101    0.01698   -0.00871
  9 Cu   -0.02249   -0.00180    0.00844
 10 Cu   -0.00616   -0.01196    0.00312
 11 Cu   -0.00007    0.00543   -0.00884
 12 Cu    0.00668   -0.01629   -0.00150
 13 Cu    0.02394   -0.02362   -0.00288
 14 Cu   -0.01672   -0.01244    0.01353
 15 Cu   -0.01933    0.01789    0.01875
 16 Cu   -0.01148   -0.00881   -0.00360
 17 Cu    0.02065    0.01989   -0.02732
 18 Cu    0.01063    0.01835   -0.02249
 19 Cu   -0.06967   -0.03890   -0.00069
 20 Cu    0.01207   -0.00099    0.02004
 21 Cu   -0.00989   -0.01380   -0.01420
 22 Cu   -0.00287    0.01723   -0.00379
 23 Cu   -0.01893    0.02681   -0.00721
 24 Cu    0.01763   -0.00982    0.01389
 25 Cu   -0.00770    0.01465   -0.01537
 26 Cu   -0.01446    0.00977    0.01479
 27 Cu    0.00743   -0.00753   -0.01070
 28 Cu    0.06102   -0.01870    0.02408
 29 Cu    0.03106   -0.04688   -0.03247
 30 Cu   -0.01651    0.03399    0.02289
 31 Cu    0.00080   -0.01380   -0.00596
 32 Cu    0.02019    0.00314   -0.03162
 33 Cu   -0.00662   -0.00042   -0.02561
 34 Cu    0.01272   -0.00578    0.03374
 35 Cu    0.01263   -0.00466   -0.00437
 36 Cu    0.01817    0.01008    0.00763
 37 Cu    0.00500   -0.02016    0.02361
 38 Cu   -0.00880    0.00960    0.00423
 39 Cu   -0.02153    0.01239   -0.00762
 40 Cu   -0.03225    0.01196    0.01323
 41 Cu   -0.01150   -0.00107   -0.00060
 42 Cu   -0.00031   -0.00633    0.01707
 43 Cu   -0.01613   -0.00716    0.02715
 44 Cu    0.02147   -0.00862    0.00653
 45 Cu    0.01059    0.02665    0.00523
 46 Cu    0.03256    0.00509    0.00546
 47 Cu    0.00028    0.02423   -0.00183
 48 Cu    0.01046    0.00395    0.00730
 49 Cu   -0.01884   -0.00156   -0.01457
 50 Cu    0.04374    0.04186   -0.06486
 51 Cu   -0.00079    0.03237    0.03431
 52 Cu    0.01401   -0.00664    0.00926
 53 Cu   -0.02035    0.01241    0.00488
 54 Cl   -0.13781    0.05041   -0.09634
 55 Cl    0.13066   -0.10282    0.05605
 56 Cl    0.04463   -0.04839   -0.05012
 57 Cl   -0.04612    0.03372    0.00207
 58 Cl   -0.01096   -0.00639    0.02719
 59 Cl   -0.00332    0.01139   -0.01831
 60 Cl    0.00908    0.04421    0.07435
 61 Cl    0.01534   -0.02337   -0.05537
 62 Cl   -0.01543    0.02642   -0.00290
 63 Cl    0.03890   -0.01434    0.00126
 64 Cl   -0.03043    0.04536   -0.00018
 65 Cl    0.04496   -0.02252   -0.02645
 66 Cl    0.15201   -0.04938    0.29186
 67 Cl   -0.18345    0.07183   -0.30918

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                        Cl             
                                       
                       Cl    Cl        
             Cl                        
                        Cu             
            Cu  ClCu     Cl            
         Clu    Cu    CCu   Cu         
                                       
        Cu    CCu    Cu    Cu          
            CCu   CCu   CCu            
                                       
          Cu    CCu   CCu   Cu         
         Cu   CCu    Cu    Cu          
                                       
            CCu   CCu    Cu            
          Cu    Cu    CCu    Cu        
                           Cl          
         Cu   CCu    Cu    Cu          
            CCu    CuCl  Cu            
                       Cl              
                                       
        Cl    Cl                       
                                       
             Cl                        
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.910419    1.840486    9.905922    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.591714    0.507188   11.850418    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.170824    0.519450   11.834301    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.902810    1.853241   13.699362    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.592215    0.542411   15.538299    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.203801    0.525964   15.542966    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.890773    1.827939   17.384064    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.559594    0.546128   19.164393    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.145452    0.550108   19.346045    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.641920    3.144252   11.828250    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.569710    3.155691   15.559149    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.511332    3.153855   19.220279    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.129926    1.841448   10.084226    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.814862    0.532842   11.887650    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.147905    1.847076   13.685172    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.817075    0.542267   15.520432    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.094414    1.848421   17.387733    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.778466    0.530830   19.239173    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.499131    1.869157   10.014692    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.550936    4.449483    9.996789    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.190915    3.148423   11.795047    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.829982    3.156034   11.859674    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.492670    1.839033   13.682861    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.504410    4.444819   13.688769    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.194466    3.154491   15.546982    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.804150    3.141131   15.532656    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.492842    1.843332   17.409060    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.500262    4.456693   17.450250    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.141285    3.155504   19.254576    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.699229    3.207000   19.350027    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.983399    4.397294    9.904629    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.911021    7.075141   10.007771    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.597448    5.763144   11.856570    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.206965    5.758087   11.836130    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.890580    4.459561   13.703462    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.884307    7.058277   13.718508    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.553348    5.754947   15.552570    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.206825    5.763751   15.549321    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.877315    4.453388   17.380867    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.887641    7.073807   17.353601    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.576016    5.767287   19.148606    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.206053    5.734260   19.255744    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.178601    4.455084   10.013009    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.145548    7.067710   10.055317    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.814339    5.775655   11.855936    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.129874    4.443948   13.682220    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.108327    7.064386   13.707366    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.794603    5.750198   15.532457    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.055997    4.463791   17.405771    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.109140    7.090329   17.395833    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.781104    5.745733   19.370539    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.544631    7.034220    9.893524    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.496025    7.078657   13.697501    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.533698    7.071760   17.410471    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.433367    4.457885   21.724120    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.263670    3.135765    7.326557    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.260903   -0.720093   20.998809    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.379133    8.346582    8.272582    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.617065    4.518901   20.866118    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.063894    3.086383    8.369990    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.323641    0.632203    8.335772    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.362695    6.979184   20.892507    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.076006    1.824746   20.830142    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.610598    5.761246    8.397591    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.240098    5.635126    8.042837    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.375873    1.944177   21.210989    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.055610    3.964886   23.647596    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.613051    3.633989    5.464865    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:46:45 -4598.166076  -1.90
iter:   2 09:47:46 -4598.029717  -2.97  -2.52
iter:   3 09:48:51 -4598.021577c -3.80  -2.72
iter:   4 09:50:04 -4598.145580c -3.59  -2.72
iter:   5 09:51:21 -4597.959936c -3.63  -2.56
iter:   6 09:52:28 -4597.946136c -4.26  -3.08
iter:   7 09:53:31 -4597.950056c -4.25  -3.23
iter:   8 09:54:33 -4597.942895c -4.97  -3.35
iter:   9 09:55:35 -4597.941412c -4.66  -3.52
iter:  10 09:56:43 -4597.941379c -5.70  -3.77
iter:  11 09:57:42 -4597.941140c -6.18  -3.85
iter:  12 09:58:39 -4597.941091c -5.47  -3.86
iter:  13 09:59:40 -4597.940973c -6.61  -4.17c
iter:  14 10:00:38 -4597.940866c -6.35  -4.28c
iter:  15 10:02:23 -4597.940804c -6.51  -4.39c
iter:  16 10:03:57 -4597.940817c -7.50c -4.53c

Converged after 16 iterations.

Dipole moment: (-45.928611, -35.779256, -0.141708) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +541.430799
Potential:     -563.475944
External:        +0.000000
XC:            -4574.873439
Entropy (-ST):   -0.562849
Local:           -0.740808
--------------------------
Free energy:   -4598.222241
Extrapolated:  -4597.940817

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.29271    1.92883
  0   345     -0.21768    1.85504
  0   346     -0.13233    1.68995
  0   347      0.04135    0.97949

  1   344     -0.13211    1.68937
  1   345     -0.06775    1.48152
  1   346     -0.01335    1.24772
  1   347      0.16509    0.43563


Fermi level: 0.03724

No gap

Forces in eV/Ang:
  0 Cu   -0.06259   -0.04428    0.03335
  1 Cu    0.00473    0.00008   -0.04174
  2 Cu    0.02605   -0.00367   -0.01669
  3 Cu   -0.00567   -0.05131    0.05680
  4 Cu   -0.04528   -0.03509   -0.00973
  5 Cu   -0.00196   -0.00363   -0.00395
  6 Cu   -0.03372    0.01762    0.00286
  7 Cu    0.00506   -0.05664    0.07939
  8 Cu    0.01986    0.03448   -0.00299
  9 Cu   -0.04102   -0.00151    0.00001
 10 Cu   -0.00950   -0.02727   -0.01678
 11 Cu    0.01020   -0.00431    0.00132
 12 Cu    0.02376   -0.03427   -0.02033
 13 Cu    0.02536   -0.03146    0.00642
 14 Cu   -0.02674   -0.01870    0.03452
 15 Cu   -0.02926    0.01976    0.03023
 16 Cu   -0.00831   -0.00692   -0.01555
 17 Cu    0.02167    0.00823   -0.02476
 18 Cu    0.04457    0.01736   -0.04247
 19 Cu   -0.08944   -0.01531   -0.05999
 20 Cu    0.02648    0.01149    0.02529
 21 Cu   -0.02760   -0.02195   -0.01520
 22 Cu    0.00561    0.02203    0.00435
 23 Cu   -0.02715    0.01384    0.00241
 24 Cu    0.02555    0.00096    0.00701
 25 Cu   -0.01713    0.01220   -0.03097
 26 Cu   -0.03670    0.00325    0.01447
 27 Cu    0.00266   -0.02250   -0.01842
 28 Cu    0.07713   -0.05018    0.08091
 29 Cu    0.05716   -0.06103   -0.03567
 30 Cu   -0.03902    0.05183    0.02459
 31 Cu    0.01675    0.01053   -0.01395
 32 Cu    0.00589   -0.00050   -0.02102
 33 Cu    0.02136    0.01152   -0.02349
 34 Cu    0.02195   -0.00245    0.05518
 35 Cu    0.02338   -0.00177   -0.01327
 36 Cu    0.02315    0.02346   -0.01414
 37 Cu   -0.00207   -0.02502    0.02461
 38 Cu    0.00527    0.00640    0.00826
 39 Cu   -0.02010    0.01473   -0.01253
 40 Cu   -0.03895    0.02261    0.03492
 41 Cu   -0.04178    0.01268    0.01659
 42 Cu   -0.00878    0.00034    0.01664
 43 Cu   -0.01284   -0.01564    0.03218
 44 Cu    0.02678   -0.00784   -0.00861
 45 Cu    0.01451    0.04330    0.02457
 46 Cu    0.04664    0.01775    0.00301
 47 Cu    0.00997    0.03770   -0.01368
 48 Cu    0.01552   -0.00760    0.01487
 49 Cu   -0.02605    0.01625    0.00871
 50 Cu    0.07873    0.08340   -0.09385
 51 Cu   -0.00989    0.02328    0.03386
 52 Cu    0.00706   -0.00266    0.01286
 53 Cu   -0.03394    0.01120    0.01347
 54 Cl   -0.16174    0.13786   -0.04754
 55 Cl    0.15756   -0.23073    0.02659
 56 Cl    0.05014   -0.07586   -0.07113
 57 Cl   -0.06070    0.08039   -0.02180
 58 Cl   -0.03298   -0.00028    0.01789
 59 Cl    0.01131    0.00611   -0.00892
 60 Cl    0.00692    0.07389    0.13597
 61 Cl    0.01398   -0.03101   -0.10755
 62 Cl   -0.00684    0.01816   -0.03050
 63 Cl    0.04051   -0.02138    0.01100
 64 Cl   -0.02928    0.02098    0.06353
 65 Cl    0.05628   -0.01451   -0.08321
 66 Cl    0.13487   -0.10508    0.28833
 67 Cl   -0.18188    0.15292   -0.33211

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                        Cl             
                                       
                       Cl    Cl        
              Cl                       
                        Cu             
            Cu  ClCu     Cl            
         Clu    Cu    CCu    Cu        
                                       
        Cu    CCu    Cu    Cu          
            CCu   CCu   CCu            
                                       
          Cu    CCu   CCu   Cu         
         Cu   CCu    Cu    Cu          
                                       
            CCu   CCu    Cu            
          Cu    Cu    CCu    Cu        
                           Cl          
         Cu   CCu    Cu    Cu          
            CCu    Cul   Cu            
                       Cl              
                                       
        Cl    Cl                       
                                       
             Cl                        
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.897460    1.833383    9.921910    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.583360    0.505200   11.855351    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.161793    0.512077   11.840166    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.904212    1.856245   13.700662    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.595824    0.549441   15.538969    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.208503    0.527370   15.543032    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.887927    1.831254   17.376193    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.560777    0.555426   19.150846    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.146096    0.550480   19.343150    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.650592    3.144411   11.823836    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.566115    3.160763   15.564537    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.490032    3.163100   19.218619    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.117336    1.840347   10.082444    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.812063    0.529990   11.886406    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.152337    1.848361   13.681322    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.822078    0.544393   15.516250    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.085609    1.852241   17.392669    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.776044    0.531415   19.250874    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.479317    1.863283   10.027934    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.576419    4.445823   10.022393    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.189296    3.145291   11.800868    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.838807    3.153177   11.864029    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.492893    1.836614   13.681396    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.506016    4.445546   13.686687    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.194919    3.155114   15.548758    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.805184    3.141232   15.532931    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.497604    1.845093   17.411753    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.502547    4.460283   17.449838    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.114762    3.159538   19.228088    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.669614    3.215536   19.379813    ( 0.0000,  0.0000,  0.0000)
  30 Cu     2.008960    4.389329    9.888280    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.911238    7.074807    9.996491    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.606570    5.763413   11.851846    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.202849    5.756838   11.835252    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.890060    4.460258   13.703502    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.880886    7.056684   13.724189    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.550864    5.752898   15.557903    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.208522    5.766504   15.549657    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.871033    4.459982   17.376191    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.891700    7.078536   17.354137    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.587649    5.770754   19.149455    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.225890    5.738994   19.248016    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.198738    4.449303   10.012764    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.146748    7.062038   10.059317    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.819349    5.773735   11.862704    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.134375    4.440027   13.678475    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.107374    7.059026   13.709471    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.794587    5.746331   15.531624    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.046701    4.467390   17.413642    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.119449    7.091090   17.392615    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.791706    5.746524   19.374279    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.543441    7.030330    9.895115    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.494208    7.077979   13.699880    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.544635    7.075320   17.404559    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.467808    4.485640   21.828058    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.246064    3.102183    7.189876    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.289609   -0.704820   20.989941    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.351635    8.333817    8.282876    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.646985    4.513974   20.860055    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.033708    3.095016    8.375584    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.314579    0.650783    8.317462    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.375097    6.963689   20.910311    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.073873    1.835053   20.837835    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.614095    5.745801    8.387688    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.162823    5.620049    8.058519    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.439170    1.959300   21.196704    ( 0.0000,  0.0000,  0.0000)
  66 Cl     6.012088    3.780503   23.709535    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.642931    3.814937    5.385084    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:06:00 -4598.364155  -1.86
iter:   2 10:06:57 -4598.167741  -2.90  -2.46
iter:   3 10:07:54 -4598.166263c -3.61  -2.63
iter:   4 10:08:50 -4598.176032c -3.60  -2.61
iter:   5 10:09:46 -4598.033163c -3.54  -2.59
iter:   6 10:10:43 -4598.017362c -3.95  -3.02
iter:   7 10:11:39 -4598.021190c -4.27  -3.16
iter:   8 10:12:34 -4598.011340c -4.83  -3.26
iter:   9 10:13:29 -4598.008564c -4.44  -3.42
iter:  10 10:14:28 -4598.008439c -5.72  -3.76
iter:  11 10:15:24 -4598.008522c -5.76  -3.79
iter:  12 10:16:20 -4598.008167c -5.49  -3.75
iter:  13 10:17:16 -4598.007983c -6.17  -4.02c
iter:  14 10:18:12 -4598.007924c -6.42  -4.20c
iter:  15 10:19:10 -4598.007826c -6.72  -4.26c
iter:  16 10:20:05 -4598.007844c -7.18  -4.43c
iter:  17 10:21:11 -4598.007882c -7.24  -4.48c
iter:  18 10:22:14 -4598.007860c -7.94c -4.51c

Converged after 18 iterations.

Dipole moment: (-47.321434, -35.565235, -0.147511) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +539.596076
Potential:     -562.164264
External:        +0.000000
XC:            -4574.415188
Entropy (-ST):   -0.559908
Local:           -0.744530
--------------------------
Free energy:   -4598.287814
Extrapolated:  -4598.007860

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.27317    1.93189
  0   345     -0.18840    1.84791
  0   346     -0.10955    1.69337
  0   347      0.06511    0.98115

  1   344     -0.09359    1.64961
  1   345     -0.04279    1.47819
  1   346      0.01305    1.23683
  1   347      0.18416    0.45298


Fermi level: 0.06134

No gap

Forces in eV/Ang:
  0 Cu   -0.08680   -0.04882    0.00974
  1 Cu    0.00300   -0.00663   -0.06613
  2 Cu    0.04340    0.00657   -0.01587
  3 Cu   -0.01446   -0.05819    0.06779
  4 Cu   -0.05882   -0.05146   -0.01254
  5 Cu   -0.00095   -0.00762   -0.01183
  6 Cu   -0.03607    0.02221    0.00965
  7 Cu    0.00157   -0.07279    0.12217
  8 Cu    0.02777    0.05544    0.00539
  9 Cu   -0.06188   -0.00029    0.00223
 10 Cu   -0.01028   -0.03843   -0.03782
 11 Cu    0.02300   -0.00965    0.01780
 12 Cu    0.03816   -0.04899   -0.03949
 13 Cu    0.02403   -0.03604    0.01553
 14 Cu   -0.03468   -0.01915    0.05157
 15 Cu   -0.04131    0.02070    0.04353
 16 Cu    0.00036   -0.00198   -0.03185
 17 Cu    0.02427   -0.00213   -0.02091
 18 Cu    0.08392    0.01867   -0.06625
 19 Cu   -0.12156    0.00823   -0.13486
 20 Cu    0.04114    0.02505    0.03732
 21 Cu   -0.04292   -0.03024   -0.01073
 22 Cu    0.01119    0.03222    0.00444
 23 Cu   -0.03416   -0.00107    0.00722
 24 Cu    0.02919    0.01525    0.00047
 25 Cu   -0.02560    0.01641   -0.04593
 26 Cu   -0.06526    0.00144    0.01306
 27 Cu   -0.00581   -0.03735   -0.03197
 28 Cu    0.10557   -0.07845    0.15234
 29 Cu    0.07221   -0.07043   -0.02699
 30 Cu   -0.05180    0.06770    0.02063
 31 Cu    0.02876    0.03021   -0.02020
 32 Cu   -0.01171   -0.00934   -0.00809
 33 Cu    0.05380    0.01776   -0.01870
 34 Cu    0.03056   -0.00447    0.07211
 35 Cu    0.03642   -0.00106   -0.02758
 36 Cu    0.02796    0.03106   -0.03559
 37 Cu   -0.00839   -0.03575    0.02948
 38 Cu    0.01747    0.00441    0.00764
 39 Cu   -0.01712    0.01056   -0.01899
 40 Cu   -0.04430    0.02794    0.05688
 41 Cu   -0.07828    0.02233    0.03709
 42 Cu   -0.01951    0.00598    0.01263
 43 Cu   -0.00891   -0.02368    0.03427
 44 Cu    0.03288   -0.00794   -0.01720
 45 Cu    0.01846    0.05797    0.04040
 46 Cu    0.05688    0.02765   -0.00386
 47 Cu    0.01931    0.04751   -0.02198
 48 Cu    0.02605   -0.01433    0.01281
 49 Cu   -0.03765    0.02652    0.03314
 50 Cu    0.10826    0.10502   -0.09030
 51 Cu   -0.01828    0.00927    0.02896
 52 Cu    0.00234   -0.00049    0.01337
 53 Cu   -0.04691    0.00383    0.02250
 54 Cl   -0.10432    0.12938    0.14968
 55 Cl    0.09120   -0.24738   -0.17156
 56 Cl    0.05864   -0.11241   -0.06836
 57 Cl   -0.07109    0.12510   -0.06952
 58 Cl   -0.05144    0.00781    0.00645
 59 Cl    0.02364    0.00168   -0.00279
 60 Cl    0.00061    0.10582    0.17537
 61 Cl    0.01075   -0.04895   -0.14822
 62 Cl    0.00660    0.01941   -0.05094
 63 Cl    0.02494   -0.02866    0.01970
 64 Cl   -0.02854   -0.01579    0.12791
 65 Cl    0.07214    0.00679   -0.14167
 66 Cl    0.06888   -0.07568    0.13124
 67 Cl   -0.11033    0.13668   -0.16284

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                                       
                        Cl             
                       Cl    Cl        
                                       
              Cl                       
            Cu   Clu    CCl            
                Cu    CCu    Cu        
          Cl    Cu                     
        Cu    CCu    Cu    Cu          
                                       
            CCu   CCu   CCu            
          Cu    CCu   CCu   Cu         
                                       
         Cu   CCu   CCu    Cu          
            CCu   CCu    Cu            
                                       
          Cu    Cu    CCu    Cu        
        Cu    CCu    Cu    Cu          
                                       
            Cu     Cul   Cu            
                       Cl              
                                       
        Cl    Cl                       
             Cl                        
                                       
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.884501    1.826281    9.937899    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.575005    0.503212   11.860284    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.152762    0.504704   11.846030    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.905613    1.859250   13.701961    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.599434    0.556471   15.539639    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.213204    0.528776   15.543098    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.885081    1.834570   17.368322    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.561959    0.564723   19.137299    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.146739    0.550853   19.340255    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.659264    3.144570   11.819423    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.562520    3.165836   15.569924    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.468733    3.172345   19.216959    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.104746    1.839246   10.080661    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.809264    0.527138   11.885161    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.156769    1.849645   13.677472    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.827081    0.546518   15.512068    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.076805    1.856061   17.397605    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.773623    0.531999   19.262575    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.459503    1.857410   10.041176    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.601901    4.442163   10.047997    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.187678    3.142159   11.806689    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.847632    3.150319   11.868384    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.493116    1.834195   13.679931    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.507622    4.446274   13.684606    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.195372    3.155736   15.550534    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.806219    3.141332   15.533206    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.502365    1.846854   17.414446    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.504832    4.463873   17.449427    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.088239    3.163572   19.201599    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.639999    3.224073   19.409598    ( 0.0000,  0.0000,  0.0000)
  30 Cu     2.034522    4.381365    9.871932    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.911454    7.074473    9.985211    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.615693    5.763682   11.847121    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.198733    5.755590   11.834374    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.889540    4.460956   13.703542    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.877466    7.055092   13.729870    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.548380    5.750850   15.563236    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.210219    5.769258   15.549994    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.864751    4.466577   17.371515    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.895759    7.083264   17.354673    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.599283    5.774222   19.150305    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.245727    5.743728   19.240288    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.218874    4.443523   10.012519    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.147947    7.056366   10.063318    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.824359    5.771815   11.869473    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.138877    4.436107   13.674731    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.106421    7.053666   13.711576    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.794571    5.742465   15.530790    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.037405    4.470988   17.421513    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.129758    7.091850   17.389396    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.802308    5.747314   19.378020    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.542251    7.026440    9.896705    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.492392    7.077301   13.702259    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.555573    7.078880   17.398647    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.502249    4.513394   21.931997    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.228458    3.068600    7.053195    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.318314   -0.689547   20.981073    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.324138    8.321053    8.293171    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.676904    4.509048   20.853993    ( 0.0000,  0.0000,  0.0000)
  59 Cl     6.003521    3.103650    8.381177    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.305518    0.669363    8.299152    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.387498    6.948193   20.928115    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.071740    1.845359   20.845528    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.617592    5.730355    8.377786    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.085548    5.604972    8.074200    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.502467    1.974422   21.182419    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.968567    3.596121   23.771474    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.672812    3.995884    5.305303    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:23:53 -4598.605159  -1.85
iter:   2 10:25:00 -4598.294046  -2.80  -2.36
iter:   3 10:26:00 -4598.263054c -3.51  -2.56
iter:   4 10:27:04 -4598.264742c -3.55  -2.57
iter:   5 10:28:15 -4598.084358c -3.49  -2.56
iter:   6 10:29:25 -4598.075258c -4.29  -3.00
iter:   7 10:30:33 -4598.071406c -3.90  -3.06
iter:   8 10:31:33 -4598.066148c -5.08  -3.29
iter:   9 10:32:32 -4598.064379c -4.42  -3.38
iter:  10 10:33:30 -4598.061972c -5.18  -3.43
iter:  11 10:34:28 -4598.061492c -5.83  -3.73
iter:  12 10:35:25 -4598.061221c -6.15  -3.80
iter:  13 10:36:25 -4598.061011c -5.73  -3.91
iter:  14 10:37:36 -4598.060990c -6.67  -4.22c
iter:  15 10:38:55 -4598.061005c -6.60  -4.26c
iter:  16 10:40:03 -4598.060958c -6.80  -4.33c
iter:  17 10:41:10 -4598.060926c -7.04  -4.27c
iter:  18 10:42:25 -4598.060914c -7.93c -4.64c

Converged after 18 iterations.

Dipole moment: (-48.126241, -35.340945, -0.158751) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +536.133316
Potential:     -559.604795
External:        +0.000000
XC:            -4573.561054
Entropy (-ST):   -0.561711
Local:           -0.747525
--------------------------
Free energy:   -4598.341770
Extrapolated:  -4598.060914

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.27842    1.93332
  0   345     -0.18440    1.83771
  0   346     -0.11258    1.69334
  0   347      0.06021    0.99040

  1   344     -0.08331    1.60941
  1   345     -0.04356    1.46934
  1   346      0.01288    1.22321
  1   347      0.17448    0.47663


Fermi level: 0.05829

No gap

Forces in eV/Ang:
  0 Cu   -0.10557   -0.04866   -0.03444
  1 Cu    0.00038   -0.01815   -0.09177
  2 Cu    0.06169    0.01329   -0.01683
  3 Cu   -0.02319   -0.07032    0.08581
  4 Cu   -0.07582   -0.07068   -0.01656
  5 Cu    0.00341   -0.01180   -0.01956
  6 Cu   -0.03763    0.01796    0.01558
  7 Cu   -0.00192   -0.08698    0.17218
  8 Cu    0.03506    0.07926    0.02143
  9 Cu   -0.08589    0.00203    0.00616
 10 Cu   -0.01465   -0.05437   -0.05960
 11 Cu    0.03589   -0.02144    0.04586
 12 Cu    0.05179   -0.06688   -0.06783
 13 Cu    0.02280   -0.04409    0.02599
 14 Cu   -0.04519   -0.02770    0.07819
 15 Cu   -0.05340    0.02138    0.05796
 16 Cu    0.00663   -0.00174   -0.04966
 17 Cu    0.02977   -0.01090   -0.01552
 18 Cu    0.12484    0.01916   -0.09806
 19 Cu   -0.16282    0.03375   -0.22539
 20 Cu    0.05716    0.04128    0.04439
 21 Cu   -0.05505   -0.04371   -0.00431
 22 Cu    0.01957    0.03655    0.01237
 23 Cu   -0.04213   -0.01433    0.01720
 24 Cu    0.03624    0.02596   -0.00637
 25 Cu   -0.03440    0.01414   -0.05848
 26 Cu   -0.09262   -0.00355    0.01281
 27 Cu   -0.01369   -0.05590   -0.04562
 28 Cu    0.14302   -0.10994    0.23832
 29 Cu    0.08007   -0.08535   -0.01067
 30 Cu   -0.05783    0.08435    0.00934
 31 Cu    0.03911    0.04919   -0.02984
 32 Cu   -0.02846   -0.01274    0.00637
 33 Cu    0.08673    0.02815   -0.01500
 34 Cu    0.03946   -0.00119    0.09256
 35 Cu    0.04851    0.00286   -0.03905
 36 Cu    0.03352    0.04742   -0.06227
 37 Cu   -0.01593   -0.04051    0.03190
 38 Cu    0.02725    0.00597    0.00556
 39 Cu   -0.01390    0.01211   -0.02583
 40 Cu   -0.04778    0.03747    0.08420
 41 Cu   -0.12077    0.03496    0.06245
 42 Cu   -0.03085    0.01402   -0.00388
 43 Cu   -0.00473   -0.03111    0.02709
 44 Cu    0.03963   -0.00001   -0.02554
 45 Cu    0.02337    0.07555    0.06263
 46 Cu    0.07023    0.04170   -0.00497
 47 Cu    0.02886    0.06103   -0.03214
 48 Cu    0.03686   -0.02040    0.00692
 49 Cu   -0.05007    0.04097    0.06039
 50 Cu    0.13499    0.11773   -0.05931
 51 Cu   -0.02928   -0.00851    0.01185
 52 Cu   -0.00451    0.00309    0.01981
 53 Cu   -0.06014   -0.00062    0.03485
 54 Cl   -0.00321   -0.00552    0.46216
 55 Cl   -0.04857   -0.09081   -0.55180
 56 Cl    0.05919   -0.12919   -0.07665
 57 Cl   -0.07724    0.15765   -0.09964
 58 Cl   -0.07036    0.01487   -0.01543
 59 Cl    0.03158   -0.00246    0.02316
 60 Cl   -0.00071    0.13652    0.23464
 61 Cl    0.00507   -0.06384   -0.19801
 62 Cl    0.03503    0.01381   -0.09318
 63 Cl   -0.00956   -0.03031    0.04970
 64 Cl    0.00105   -0.05847    0.23576
 65 Cl    0.06651    0.02726   -0.23699
 66 Cl   -0.05169    0.08227   -0.22535
 67 Cl    0.05129   -0.05034    0.25353

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                                       
                       Cl              
                       Cl    Cl        
                                       
              Cl                       
            Cu   Clu    CCl            
                Cu    Cu     Cu        
          Cl    Cu                     
         Cu   CCu    Cu    Cu          
                                       
            Cu    CCu   CCu            
          Cu    CCu   CCu   Cu         
                                       
         Cu   CCu   CCu    Cu          
            CCu   CCu    Cu            
                                       
          Cu    Cu    CCu    Cu        
        Cu    CCu    Cu    Cu          
            Cl                         
            Cu     Cul   Cu            
                       Cl              
                                       
        Cl    Cl                       
              Cl                       
                                       
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.871542    1.819179    9.953888    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.566650    0.501225   11.865217    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.143731    0.497331   11.851895    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.907014    1.862255   13.703260    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.603043    0.563501   15.540309    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.217906    0.530182   15.543165    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.882235    1.837885   17.360452    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.563142    0.574020   19.123752    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.147382    0.551225   19.337360    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.667935    3.144729   11.815009    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.558925    3.170908   15.575312    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.447434    3.181590   19.215299    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.092156    1.838144   10.078878    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.806465    0.524286   11.883917    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.161200    1.850930   13.673623    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.832084    0.548644   15.507886    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.068001    1.859881   17.402541    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.771201    0.532583   19.274276    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.439689    1.851536   10.054418    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.627384    4.438503   10.073601    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.186059    3.139027   11.812510    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.856458    3.147462   11.872740    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.493340    1.831777   13.678466    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.509228    4.447002   13.682524    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.195825    3.156359   15.552310    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.807253    3.141433   15.533481    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.507127    1.848614   17.417139    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.507118    4.467463   17.449016    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.061715    3.167606   19.175111    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.610383    3.232610   19.439383    ( 0.0000,  0.0000,  0.0000)
  30 Cu     2.060083    4.373400    9.855583    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.911671    7.074138    9.973931    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.624815    5.763951   11.842397    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.194617    5.754341   11.833496    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.889020    4.461654   13.703582    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.874045    7.053499   13.735550    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.545896    5.748801   15.568569    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.211917    5.772011   15.550331    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.858469    4.473171   17.366838    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.899818    7.087992   17.355210    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.610916    5.777689   19.151154    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.265564    5.748462   19.232561    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.239010    4.437742   10.012274    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.149147    7.050695   10.067318    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.829369    5.769895   11.876242    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.143378    4.432186   13.670986    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.105467    7.048306   13.713681    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.794555    5.738599   15.529957    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.028108    4.474587   17.429385    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.140066    7.092611   17.386177    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.812911    5.748105   19.381760    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.541062    7.022551    9.898296    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.490575    7.076623   13.704638    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.566510    7.082440   17.392734    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.536689    4.541149   22.035935    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.210852    3.035017    6.916514    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.347019   -0.674274   20.972205    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.296640    8.308288    8.303465    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.706823    4.504122   20.847930    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.973334    3.112284    8.386770    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.296457    0.687944    8.280843    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.399900    6.932698   20.945920    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.069607    1.855666   20.853222    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.621089    5.714910    8.367883    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.008273    5.589895    8.089882    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.565764    1.989545   21.168135    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.925045    3.411739   23.833413    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.702693    4.176832    5.225522    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:44:01 -4599.146174  -1.83
iter:   2 10:45:08 -4598.544496  -2.52  -2.18
iter:   3 10:46:19 -4598.355226  -3.19  -2.39
iter:   4 10:47:44 -4598.227230c -3.49  -2.47
iter:   5 10:48:45 -4598.072966c -3.84  -2.58
iter:   6 10:49:51 -4598.049485c -3.75  -2.88
iter:   7 10:50:47 -4598.053109c -4.12  -3.03
iter:   8 10:51:54 -4598.045527c -4.57  -3.08
iter:   9 10:52:54 -4598.037955c -4.95  -3.28
iter:  10 10:53:50 -4598.032911c -4.96  -3.41
iter:  11 10:54:48 -4598.033048c -6.15  -3.75
iter:  12 10:56:16 -4598.033000c -5.65  -3.83
iter:  13 10:57:42 -4598.032756c -6.22  -4.05c
iter:  14 10:58:48 -4598.033100c -5.75  -4.09c
iter:  15 10:59:45 -4598.033316c -6.54  -4.31c
iter:  16 11:00:40 -4598.033044c -7.18  -4.23c
iter:  17 11:01:40 -4598.032990c -6.72  -4.52c
iter:  18 11:02:47 -4598.032921c -7.31  -4.58c
iter:  19 11:04:20 -4598.032928c -8.36c -4.71c

Converged after 19 iterations.

Dipole moment: (-48.288896, -35.105261, -0.180346) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +531.967048
Potential:     -556.540066
External:        +0.000000
XC:            -4572.427131
Entropy (-ST):   -0.571255
Local:           -0.747151
--------------------------
Free energy:   -4598.318555
Extrapolated:  -4598.032928

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.31223    1.93294
  0   345     -0.20954    1.82336
  0   346     -0.14573    1.69009
  0   347      0.02356    1.00163

  1   344     -0.10479    1.56722
  1   345     -0.07328    1.45091
  1   346     -0.01761    1.20457
  1   347      0.13250    0.50470


Fermi level: 0.02389

No gap

Forces in eV/Ang:
  0 Cu   -0.11850   -0.04462   -0.08974
  1 Cu   -0.00089   -0.02845   -0.11724
  2 Cu    0.08023    0.02194   -0.01829
  3 Cu   -0.03187   -0.08118    0.10047
  4 Cu   -0.09226   -0.09057   -0.02289
  5 Cu    0.00724   -0.01531   -0.02908
  6 Cu   -0.03901    0.01130    0.01581
  7 Cu   -0.00518   -0.10114    0.23109
  8 Cu    0.04256    0.10505    0.04467
  9 Cu   -0.11222    0.00590    0.01633
 10 Cu   -0.01896   -0.06931   -0.08368
 11 Cu    0.04847   -0.03372    0.08389
 12 Cu    0.06407   -0.08351   -0.09954
 13 Cu    0.02056   -0.05075    0.03517
 14 Cu   -0.05502   -0.03489    0.10399
 15 Cu   -0.06619    0.02227    0.07222
 16 Cu    0.01553   -0.00117   -0.07127
 17 Cu    0.03779   -0.01752   -0.00640
 18 Cu    0.16809    0.02143   -0.13666
 19 Cu   -0.21230    0.05634   -0.32270
 20 Cu    0.07351    0.05985    0.05381
 21 Cu   -0.06393   -0.06004    0.00618
 22 Cu    0.02720    0.04246    0.01666
 23 Cu   -0.05009   -0.02831    0.02514
 24 Cu    0.04258    0.03820   -0.01440
 25 Cu   -0.04302    0.01353   -0.07164
 26 Cu   -0.12384   -0.00663    0.01187
 27 Cu   -0.02303   -0.07591   -0.06065
 28 Cu    0.18943   -0.13791    0.33464
 29 Cu    0.08105   -0.10355    0.01527
 30 Cu   -0.05845    0.09912   -0.00718
 31 Cu    0.04667    0.06453   -0.04117
 32 Cu   -0.04703   -0.01732    0.02185
 33 Cu    0.12261    0.03602   -0.01148
 34 Cu    0.04835    0.00085    0.11040
 35 Cu    0.06105    0.00556   -0.05376
 36 Cu    0.03851    0.06273   -0.09181
 37 Cu   -0.02312   -0.04715    0.03452
 38 Cu    0.03459    0.01049   -0.00071
 39 Cu   -0.01035    0.01130   -0.03441
 40 Cu   -0.05053    0.04562    0.11620
 41 Cu   -0.16776    0.04701    0.09414
 42 Cu   -0.04234    0.02324   -0.02658
 43 Cu   -0.00017   -0.03884    0.01208
 44 Cu    0.04705    0.01013   -0.03027
 45 Cu    0.02846    0.09271    0.08354
 46 Cu    0.08307    0.05550   -0.00746
 47 Cu    0.03819    0.07319   -0.04254
 48 Cu    0.05018   -0.02339   -0.00558
 49 Cu   -0.06409    0.05272    0.08854
 50 Cu    0.16009    0.12350   -0.01213
 51 Cu   -0.04167   -0.02884   -0.01044
 52 Cu   -0.01107    0.00587    0.02479
 53 Cu   -0.07363   -0.00779    0.04780
 54 Cl    0.08718   -0.27351    0.77986
 55 Cl   -0.20706    0.27674   -1.00000
 56 Cl    0.05380   -0.13786   -0.08660
 57 Cl   -0.07645    0.17875   -0.12788
 58 Cl   -0.08794    0.02309   -0.04175
 59 Cl    0.03778   -0.00727    0.04843
 60 Cl   -0.00214    0.16579    0.28004
 61 Cl    0.00027   -0.08156   -0.23919
 62 Cl    0.07396    0.01305   -0.13794
 63 Cl   -0.06869   -0.02747    0.08219
 64 Cl    0.04765   -0.10170    0.34144
 65 Cl    0.05246    0.04995   -0.34121
 66 Cl   -0.14722    0.37618   -0.60794
 67 Cl    0.22350   -0.44516    0.75892

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                                       
                       Cl              
                       Cl    Cl        
                                       
              Cl                       
            Cu   Clu    CCl            
                Cu    Cu     Cu        
          Cl    Cu                     
         Cu   CCu    Cu    Cu          
                                       
            CCu   CCu   CCu            
          Cu    CCu   CCu   Cu         
                                       
         Cu   CCu   CCu    Cu          
            CCu   CCu    Cu            
                                       
          Cu    Cu    CCu    Cu        
        Cu    CCu    Cu    Cu          
            Cl                         
            Cu     Cul   Cu            
                       Cl              
                                       
        Cl    Cl                       
             Cl                        
                                       
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.880608    1.824147    9.942703    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.572494    0.502615   11.861767    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.150048    0.502489   11.847792    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.906034    1.860153   13.702351    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.600518    0.558583   15.539840    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.214617    0.529198   15.543118    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.884225    1.835566   17.365957    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.562315    0.567517   19.133228    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.146932    0.550964   19.339385    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.661869    3.144618   11.818096    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.561440    3.167360   15.571543    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.462333    3.175123   19.216460    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.100963    1.838915   10.080125    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.808423    0.526281   11.884788    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.158100    1.850031   13.676316    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.828584    0.547157   15.510812    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.074160    1.857209   17.399088    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.772895    0.532174   19.266091    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.453550    1.855645   10.045154    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.609558    4.441063   10.055690    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.187191    3.141218   11.808438    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.850284    3.149461   11.869693    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.493183    1.833469   13.679491    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.508105    4.446493   13.683980    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.195508    3.155924   15.551068    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.806529    3.141363   15.533289    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.503796    1.847383   17.415255    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.505519    4.464952   17.449304    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.080269    3.164784   19.193641    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.631100    3.226638   19.418547    ( 0.0000,  0.0000,  0.0000)
  30 Cu     2.042202    4.378971    9.867020    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.911519    7.074372    9.981822    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.618434    5.763763   11.845702    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.197496    5.755215   11.834110    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.889384    4.461166   13.703554    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.876438    7.054613   13.731577    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.547633    5.750234   15.564838    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.210729    5.770085   15.550095    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.862864    4.468558   17.370110    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.896979    7.084684   17.354834    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.602778    5.775264   19.150560    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.251687    5.745150   19.237966    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.224924    4.441786   10.012445    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.148308    7.054662   10.064520    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.825864    5.771238   11.871507    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.140229    4.434929   13.673605    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.106134    7.052056   13.712209    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.794566    5.741303   15.530540    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.034611    4.472070   17.423879    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.132855    7.092079   17.388429    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.805494    5.747552   19.379144    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.541894    7.025272    9.897183    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.491846    7.077097   13.702974    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.558859    7.079949   17.396870    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.512597    4.521733   21.963227    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.223168    3.058509    7.012127    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.326938   -0.684958   20.978409    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.315876    8.317217    8.296264    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.685894    4.507568   20.852171    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.994451    3.106244    8.382858    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.302796    0.674946    8.293651    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.391224    6.943537   20.933465    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.071099    1.848456   20.847840    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.618642    5.725715    8.374810    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.062329    5.600442    8.078912    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.521486    1.978966   21.178127    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.955490    3.540721   23.790084    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.681790    4.050253    5.281332    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:06:12 -4598.453711  -2.22
iter:   2 11:07:31 -4598.205437  -3.20  -2.49
iter:   3 11:08:34 -4598.178080c -3.71  -2.77
iter:   4 11:09:53 -4598.222459c -3.55  -2.73
iter:   5 11:10:55 -4598.076785c -4.00  -2.63
iter:   6 11:11:52 -4598.068693c -4.33  -3.09
iter:   7 11:13:17 -4598.074360c -4.29  -3.30
iter:   8 11:14:23 -4598.065717c -4.60  -3.33
iter:   9 11:15:40 -4598.064966c -5.28  -3.73
iter:  10 11:16:47 -4598.065198c -5.35  -3.79
iter:  11 11:17:43 -4598.064531c -5.86  -3.83
iter:  12 11:18:54 -4598.064715c -6.07  -3.92
iter:  13 11:20:09 -4598.064514c -5.89  -4.15c
iter:  14 11:21:07 -4598.064593c -6.79  -4.40c
iter:  15 11:22:14 -4598.064565c -7.29  -4.45c
iter:  16 11:23:21 -4598.064434c -7.25  -4.53c
iter:  17 11:24:20 -4598.064459c -7.75c -4.74c

Converged after 17 iterations.

Dipole moment: (-48.243138, -35.270915, -0.163938) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +534.851870
Potential:     -558.662367
External:        +0.000000
XC:            -4573.247245
Entropy (-ST):   -0.563461
Local:           -0.724986
--------------------------
Free energy:   -4598.346190
Extrapolated:  -4598.064459

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.28475    1.93341
  0   345     -0.18809    1.83395
  0   346     -0.11861    1.69292
  0   347      0.05331    0.99393

  1   344     -0.08560    1.59701
  1   345     -0.04864    1.46502
  1   346      0.00770    1.21845
  1   347      0.16610    0.48462


Fermi level: 0.05210

No gap

Forces in eV/Ang:
  0 Cu   -0.10808   -0.04517   -0.05423
  1 Cu   -0.00065   -0.02179   -0.09786
  2 Cu    0.06703    0.01459   -0.01584
  3 Cu   -0.02605   -0.07380    0.09215
  4 Cu   -0.08027   -0.07606   -0.01857
  5 Cu    0.00445   -0.01317   -0.02248
  6 Cu   -0.03826    0.01659    0.01629
  7 Cu   -0.00306   -0.09104    0.18989
  8 Cu    0.03717    0.08746    0.02856
  9 Cu   -0.09350    0.00318    0.01037
 10 Cu   -0.01633   -0.05863   -0.06705
 11 Cu    0.03904   -0.02428    0.05711
 12 Cu    0.05510   -0.07243   -0.07787
 13 Cu    0.02220   -0.04678    0.02966
 14 Cu   -0.04798   -0.03000    0.08705
 15 Cu   -0.05712    0.02157    0.06239
 16 Cu    0.00849   -0.00134   -0.05581
 17 Cu    0.03179   -0.01273   -0.01254
 18 Cu    0.13567    0.01983   -0.11121
 19 Cu   -0.17645    0.04079   -0.25549
 20 Cu    0.06196    0.04609    0.04817
 21 Cu   -0.05747   -0.04858   -0.00033
 22 Cu    0.02191    0.03743    0.01539
 23 Cu   -0.04420   -0.01831    0.02097
 24 Cu    0.03781    0.02922   -0.00864
 25 Cu   -0.03646    0.01376   -0.06135
 26 Cu   -0.10150   -0.00469    0.01332
 27 Cu   -0.01611   -0.06126   -0.04931
 28 Cu    0.15589   -0.11809    0.26716
 29 Cu    0.08050   -0.08882   -0.00461
 30 Cu   -0.05804    0.08633    0.00409
 31 Cu    0.04104    0.05403   -0.03343
 32 Cu   -0.03351   -0.01363    0.01187
 33 Cu    0.09718    0.03124   -0.01292
 34 Cu    0.04166   -0.00043    0.09879
 35 Cu    0.05227    0.00414   -0.04224
 36 Cu    0.03520    0.05212   -0.07061
 37 Cu   -0.01810   -0.04160    0.03259
 38 Cu    0.02930    0.00750    0.00433
 39 Cu   -0.01285    0.01242   -0.02810
 40 Cu   -0.04836    0.03998    0.09393
 41 Cu   -0.13262    0.03798    0.07264
 42 Cu   -0.03387    0.01663   -0.01101
 43 Cu   -0.00269   -0.03360    0.02282
 44 Cu    0.04237    0.00266   -0.02637
 45 Cu    0.02559    0.08041    0.07030
 46 Cu    0.07374    0.04559   -0.00447
 47 Cu    0.03202    0.06488   -0.03507
 48 Cu    0.04034   -0.02155    0.00393
 49 Cu   -0.05360    0.04486    0.06845
 50 Cu    0.14120    0.11763   -0.04276
 51 Cu   -0.03234   -0.01513    0.00456
 52 Cu   -0.00615    0.00441    0.02291
 53 Cu   -0.06373   -0.00207    0.03875
 54 Cl    0.03025   -0.07496    0.56756
 55 Cl   -0.09896   -0.00091   -0.69191
 56 Cl    0.05522   -0.13466   -0.08322
 57 Cl   -0.07826    0.17278   -0.10768
 58 Cl   -0.07515    0.01645   -0.02401
 59 Cl    0.03081   -0.00408    0.02786
 60 Cl    0.00034    0.14775    0.25306
 61 Cl    0.00480   -0.06883   -0.21617
 62 Cl    0.04726    0.01383   -0.10801
 63 Cl   -0.02427   -0.03095    0.05837
 64 Cl    0.02079   -0.07440    0.26841
 65 Cl    0.05460    0.03428   -0.27118
 66 Cl   -0.09525    0.16234   -0.36555
 67 Cl    0.11858   -0.15522    0.42615

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                                       
                       Cl              
                       Cl    Cl        
                                       
              Cl                       
            Cu   Clu    CCl            
                Cu    Cu     Cu        
          Cl    Cu                     
         Cu   CCu    Cu    Cu          
                                       
            Cu    CCu   CCu            
          Cu    CCu   CCu   Cu         
                                       
         Cu   CCu   CCu    Cu          
            CCu   CCu    Cu            
                                       
          Cu    Cu    CCu    Cu        
        Cu     Cu    Cu    Cu          
            Cl                         
            Cu     Cul   Cu            
                       Cl              
                                       
        Cl    Cl                       
              Cl                       
                                       
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.872608    1.819796    9.952758    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.567190    0.502303   11.865524    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.143793    0.496993   11.854202    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.907826    1.863250   13.705445    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.602504    0.564255   15.540576    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.218816    0.530049   15.543478    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.880440    1.837680   17.358318    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.561644    0.573469   19.120730    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.146522    0.550945   19.333656    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.671707    3.146250   11.812505    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.556985    3.171585   15.577322    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.442647    3.182128   19.217553    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.093597    1.839440   10.076938    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.808987    0.524119   11.884280    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.163584    1.851638   13.673080    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.832079    0.549522   15.506922    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.065357    1.859913   17.403871    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.769571    0.530502   19.277030    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.441267    1.853586   10.061309    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.631470    4.438105   10.078667    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.185868    3.140247   11.814122    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.860823    3.148086   11.874298    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.494258    1.832096   13.677539    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.509287    4.447538   13.681745    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.196523    3.156457   15.553356    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.807234    3.141390   15.532378    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.508089    1.848043   17.418158    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.507814    4.466125   17.449769    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.057090    3.167583   19.169766    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.603344    3.232223   19.450833    ( 0.0000,  0.0000,  0.0000)
  30 Cu     2.066023    4.373970    9.848075    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.913376    7.076985    9.970262    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.627604    5.765022   11.840755    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.193633    5.755608   11.833245    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.889350    4.462116   13.705249    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.874536    7.053091   13.737465    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.544189    5.747901   15.570020    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.211800    5.771689   15.551633    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.854899    4.473479   17.365813    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.897756    7.088367   17.354857    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.609310    5.776846   19.152947    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.264082    5.745921   19.226670    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.243415    4.437886   10.009798    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.151370    7.051287   10.069443    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.831711    5.770524   11.878170    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.145869    4.432085   13.669786    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.106905    7.047699   13.714332    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.794375    5.737080   15.528858    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.023812    4.474105   17.433499    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.139852    7.091468   17.386210    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.811591    5.746504   19.387380    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.541755    7.022490    9.901954    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.490727    7.076898   13.705502    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.566931    7.081672   17.390687    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.550784    4.540295   22.083472    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.202461    3.033530    6.859055    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.363632   -0.679836   20.963795    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.279723    8.314669    8.312157    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.711078    4.504105   20.849294    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.969076    3.113546    8.385596    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.297735    0.695121    8.275997    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.400276    6.927807   20.950911    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.071404    1.852047   20.857272    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.620232    5.717015    8.363070    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.991771    5.585433    8.098154    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.578126    1.993555   21.161183    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.901788    3.363613   23.859325    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.719604    4.222939    5.187792    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:25:51 -4598.830504  -1.87
iter:   2 11:26:53 -4598.532966  -2.65  -2.26
iter:   3 11:27:51 -4598.383937  -3.20  -2.41
iter:   4 11:28:57 -4598.249337c -3.49  -2.47
iter:   5 11:30:02 -4598.080109c -3.73  -2.58
iter:   6 11:31:04 -4598.066881c -3.91  -2.94
iter:   7 11:32:13 -4598.068899c -4.16  -3.04
iter:   8 11:33:28 -4598.062069c -4.65  -3.11
iter:   9 11:34:52 -4598.053098c -4.83  -3.29
iter:  10 11:36:05 -4598.050677c -5.23  -3.51
iter:  11 11:37:07 -4598.050973c -5.42  -3.78
iter:  12 11:38:05 -4598.051005c -5.92  -3.85
iter:  13 11:39:03 -4598.050838c -6.40  -4.11c
iter:  14 11:40:00 -4598.050813c -6.03  -4.01c
iter:  15 11:41:08 -4598.050888c -6.78  -4.30c
iter:  16 11:42:08 -4598.050850c -6.50  -4.36c
iter:  17 11:43:09 -4598.050734c -7.31  -4.51c
iter:  18 11:44:06 -4598.050726c -7.46c -4.51c

Converged after 18 iterations.

Dipole moment: (-48.322956, -34.948969, -0.167185) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +531.588154
Potential:     -556.304384
External:        +0.000000
XC:            -4572.305374
Entropy (-ST):   -0.571170
Local:           -0.743538
--------------------------
Free energy:   -4598.336311
Extrapolated:  -4598.050726

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.30549    1.93261
  0   345     -0.20207    1.82135
  0   346     -0.14032    1.69224
  0   347      0.02938    1.00372

  1   344     -0.09595    1.55829
  1   345     -0.06647    1.44862
  1   346     -0.01113    1.20338
  1   347      0.13779    0.50828


Fermi level: 0.03012

No gap

Forces in eV/Ang:
  0 Cu   -0.11820   -0.04465   -0.08393
  1 Cu   -0.00033   -0.02875   -0.11940
  2 Cu    0.08149    0.02643   -0.01806
  3 Cu   -0.03354   -0.08133    0.09489
  4 Cu   -0.09224   -0.09448   -0.02242
  5 Cu    0.00650   -0.01554   -0.03084
  6 Cu   -0.03825    0.01147    0.01901
  7 Cu   -0.00568   -0.10078    0.23675
  8 Cu    0.04572    0.10780    0.04199
  9 Cu   -0.11676    0.00414    0.01686
 10 Cu   -0.01785   -0.07163   -0.08848
 11 Cu    0.05045   -0.03755    0.08508
 12 Cu    0.06083   -0.08355   -0.09692
 13 Cu    0.01989   -0.04911    0.03401
 14 Cu   -0.05758   -0.03674    0.10664
 15 Cu   -0.06587    0.02049    0.07525
 16 Cu    0.01942    0.00023   -0.07317
 17 Cu    0.04082   -0.01723   -0.00807
 18 Cu    0.17563    0.01349   -0.14439
 19 Cu   -0.20858    0.05684   -0.32251
 20 Cu    0.07479    0.06206    0.05409
 21 Cu   -0.06727   -0.06279    0.00195
 22 Cu    0.02710    0.04180    0.01741
 23 Cu   -0.04890   -0.02949    0.02529
 24 Cu    0.04111    0.03853   -0.01433
 25 Cu   -0.04303    0.01337   -0.06947
 26 Cu   -0.13001   -0.00820    0.00915
 27 Cu   -0.02497   -0.07831   -0.06548
 28 Cu    0.18822   -0.13799    0.33651
 29 Cu    0.08535   -0.11483    0.00078
 30 Cu   -0.06228    0.10700    0.00356
 31 Cu    0.04435    0.06295   -0.04069
 32 Cu   -0.04944   -0.02172    0.02409
 33 Cu    0.13027    0.03593   -0.01046
 34 Cu    0.04855    0.00111    0.10776
 35 Cu    0.06102    0.00701   -0.05742
 36 Cu    0.03966    0.06718   -0.09528
 37 Cu   -0.02310   -0.04666    0.03411
 38 Cu    0.03713    0.01003    0.00179
 39 Cu   -0.00937    0.00980   -0.03398
 40 Cu   -0.04655    0.04616    0.11385
 41 Cu   -0.17646    0.05577    0.09833
 42 Cu   -0.04366    0.02642   -0.02736
 43 Cu   -0.00182   -0.03522   -0.00105
 44 Cu    0.04532    0.00826   -0.03413
 45 Cu    0.02634    0.09472    0.08768
 46 Cu    0.08160    0.05883   -0.00883
 47 Cu    0.03975    0.07554   -0.03923
 48 Cu    0.05600   -0.02278   -0.00917
 49 Cu   -0.06490    0.05501    0.09137
 50 Cu    0.16243    0.12760   -0.02378
 51 Cu   -0.04317   -0.03197   -0.01030
 52 Cu   -0.01208    0.00571    0.02440
 53 Cu   -0.07485   -0.00888    0.04867
 54 Cl    0.08811   -0.31470    0.82354
 55 Cl   -0.21786    0.34808   -1.03767
 56 Cl    0.04475   -0.13443   -0.07197
 57 Cl   -0.05789    0.16791   -0.13687
 58 Cl   -0.09014    0.02246   -0.04375
 59 Cl    0.03856   -0.00577    0.05162
 60 Cl   -0.00851    0.16616    0.26815
 61 Cl   -0.00201   -0.08789   -0.22843
 62 Cl    0.07927    0.01450   -0.13907
 63 Cl   -0.08381   -0.02613    0.08476
 64 Cl    0.04054   -0.10703    0.33565
 65 Cl    0.06494    0.05338   -0.33677
 66 Cl   -0.13939    0.41979   -0.62669
 67 Cl    0.22368   -0.50223    0.79168

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                                       
                       Cl              
                       Cl    Cl        
                                       
              Cl                       
            Cu   Clu    CCl            
                Cu    Cu     Cu        
          Cl    Cu                     
         Cu   CCu    Cu    Cu          
                                       
            Cu    CCu   CCu            
          Cu    CCu   CCu   Cu         
                                       
         Cu   CCu   CCu    Cu          
            CCu   CCu    Cu            
                                       
          Cu    Cu    CCu    Cu        
        Cu    CCu    Cu    Cu          
            Cl                         
            Cu     Cul   Cu            
                       Cl              
                                       
        Cl    Cl                       
             Cl                        
                                       
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.877468    1.822439    9.946649    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.570413    0.502493   11.863241    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.147593    0.500332   11.850308    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.906737    1.861368   13.703566    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.601298    0.560809   15.540129    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.216265    0.529532   15.543260    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.882740    1.836395   17.362959    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.562051    0.569853   19.128323    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.146771    0.550957   19.337137    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.665730    3.145258   11.815902    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.559692    3.169018   15.573811    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.454607    3.177872   19.216889    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.098072    1.839121   10.078874    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.808644    0.525432   11.884588    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.160253    1.850662   13.675046    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.829956    0.548085   15.509285    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.070705    1.858270   17.400965    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.771590    0.531518   19.270384    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.448729    1.854837   10.051495    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.618158    4.439902   10.064708    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.186672    3.140837   11.810669    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.854421    3.148921   11.871500    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.493605    1.832930   13.678725    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.508569    4.446903   13.683103    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.195907    3.156133   15.551966    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.806806    3.141373   15.532932    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.505481    1.847642   17.416394    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.506420    4.465412   17.449486    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.071172    3.165882   19.184270    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.620206    3.228830   19.431219    ( 0.0000,  0.0000,  0.0000)
  30 Cu     2.051551    4.377008    9.859584    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.912248    7.075398    9.977284    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.622033    5.764257   11.843760    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.195980    5.755369   11.833771    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.889370    4.461539   13.704219    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.875691    7.054016   13.733888    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.546282    5.749318   15.566872    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.211149    5.770715   15.550699    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.859738    4.470489   17.368423    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.897284    7.086130   17.354843    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.605342    5.775885   19.151497    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.256552    5.745453   19.233533    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.232182    4.440255   10.011406    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.149509    7.053337   10.066452    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.828159    5.770958   11.874122    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.142442    4.433812   13.672106    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.106437    7.050345   13.713042    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.794491    5.739646   15.529880    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.030373    4.472868   17.427655    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.135601    7.091839   17.387558    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.807887    5.747141   19.382376    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.541840    7.024180    9.899056    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.491407    7.077019   13.703966    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.562027    7.080626   17.394443    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.527585    4.529019   22.010422    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.215041    3.048705    6.952048    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.341340   -0.682948   20.972673    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.301686    8.316217    8.302502    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.695778    4.506209   20.851042    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.984492    3.109110    8.383932    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.300809    0.682864    8.286722    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.394777    6.937363   20.940312    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.071219    1.849866   20.851542    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.619266    5.722300    8.370202    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.034636    5.594551    8.086464    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.543716    1.984692   21.171477    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.934413    3.471208   23.817261    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.696632    4.118030    5.244618    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:45:37 -4598.335710  -2.36
iter:   2 11:46:35 -4598.182744  -3.36  -2.59
iter:   3 11:47:35 -4598.188404c -3.77  -2.82
iter:   4 11:48:39 -4598.160741c -3.68  -2.72
iter:   5 11:49:39 -4598.079122c -4.26  -2.74
iter:   6 11:50:44 -4598.073834c -4.60  -3.16
iter:   7 11:51:40 -4598.078507c -4.34  -3.33
iter:   8 11:52:47 -4598.073222c -5.09  -3.40
iter:   9 11:53:52 -4598.070595c -5.06  -3.51
iter:  10 11:54:54 -4598.070480c -6.32  -3.85
iter:  11 11:56:06 -4598.070534c -5.75  -3.97
iter:  12 11:57:09 -4598.070514c -6.16  -4.14c
iter:  13 11:58:12 -4598.070416c -7.01  -4.26c
iter:  14 11:59:20 -4598.070472c -6.64  -4.37c
iter:  15 12:00:33 -4598.070485c -6.97  -4.47c
iter:  16 12:01:34 -4598.070451c -7.12  -4.64c
iter:  17 12:02:37 -4598.070423c -7.99c -4.74c

Converged after 17 iterations.

Dipole moment: (-48.319159, -35.143453, -0.164602) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +533.611443
Potential:     -557.755918
External:        +0.000000
XC:            -4572.905312
Entropy (-ST):   -0.565243
Local:           -0.738014
--------------------------
Free energy:   -4598.353044
Extrapolated:  -4598.070423

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.28901    1.93335
  0   345     -0.18964    1.82961
  0   346     -0.12306    1.69315
  0   347      0.04824    0.99751

  1   344     -0.08539    1.58212
  1   345     -0.05177    1.46017
  1   346      0.00442    1.21326
  1   347      0.15932    0.49359


Fermi level: 0.04774

No gap

Forces in eV/Ang:
  0 Cu   -0.11183   -0.04394   -0.06725
  1 Cu   -0.00065   -0.02509   -0.10537
  2 Cu    0.07296    0.01857   -0.01570
  3 Cu   -0.02908   -0.07711    0.09398
  4 Cu   -0.08516   -0.08330   -0.02145
  5 Cu    0.00543   -0.01420   -0.02715
  6 Cu   -0.03817    0.01463    0.01857
  7 Cu   -0.00406   -0.09501    0.20878
  8 Cu    0.04041    0.09552    0.03452
  9 Cu   -0.10239    0.00371    0.01381
 10 Cu   -0.01708   -0.06390   -0.07691
 11 Cu    0.04364   -0.02948    0.06862
 12 Cu    0.05754   -0.07717   -0.08520
 13 Cu    0.02138   -0.04812    0.03267
 14 Cu   -0.05199   -0.03305    0.09516
 15 Cu   -0.06063    0.02117    0.06612
 16 Cu    0.01198   -0.00070   -0.06188
 17 Cu    0.03490   -0.01451   -0.01028
 18 Cu    0.15095    0.01736   -0.12431
 19 Cu   -0.18873    0.04757   -0.28191
 20 Cu    0.06704    0.05230    0.05088
 21 Cu   -0.06170   -0.05395    0.00131
 22 Cu    0.02419    0.03864    0.01701
 23 Cu   -0.04602   -0.02254    0.02323
 24 Cu    0.03925    0.03244   -0.01230
 25 Cu   -0.03900    0.01313   -0.06540
 26 Cu   -0.11198   -0.00622    0.01236
 27 Cu   -0.01938   -0.06809   -0.05508
 28 Cu    0.16829   -0.12610    0.29537
 29 Cu    0.08325   -0.09722   -0.00100
 30 Cu   -0.06049    0.09381    0.00356
 31 Cu    0.04244    0.05799   -0.03565
 32 Cu   -0.03943   -0.01630    0.01760
 33 Cu    0.10981    0.03384   -0.01075
 34 Cu    0.04427    0.00063    0.10250
 35 Cu    0.05560    0.00554   -0.04810
 36 Cu    0.03716    0.05837   -0.08171
 37 Cu   -0.02027   -0.04306    0.03148
 38 Cu    0.03278    0.00812    0.00408
 39 Cu   -0.01149    0.01184   -0.03002
 40 Cu   -0.04783    0.04241    0.10257
 41 Cu   -0.14920    0.04439    0.08375
 42 Cu   -0.03803    0.02060   -0.01705
 43 Cu   -0.00214   -0.03405    0.01460
 44 Cu    0.04352    0.00498   -0.02913
 45 Cu    0.02597    0.08611    0.07757
 46 Cu    0.07703    0.05095   -0.00602
 47 Cu    0.03514    0.06927   -0.03817
 48 Cu    0.04588   -0.02274   -0.00046
 49 Cu   -0.05825    0.04929    0.07772
 50 Cu    0.14875    0.11992   -0.03285
 51 Cu   -0.03640   -0.02198   -0.00115
 52 Cu   -0.00846    0.00519    0.02380
 53 Cu   -0.06812   -0.00455    0.04330
 54 Cl    0.05995   -0.16270    0.68096
 55 Cl   -0.14851    0.11871   -0.83937
 56 Cl    0.04964   -0.13628   -0.07806
 57 Cl   -0.06984    0.17441   -0.12041
 58 Cl   -0.08062    0.01784   -0.03029
 59 Cl    0.03241   -0.00437    0.03579
 60 Cl   -0.00211    0.15569    0.26147
 61 Cl    0.00206   -0.07544   -0.22252
 62 Cl    0.05901    0.01470   -0.11839
 63 Cl   -0.04517   -0.02989    0.06663
 64 Cl    0.03195   -0.08716    0.29411
 65 Cl    0.05439    0.04097   -0.29527
 66 Cl   -0.12574    0.25849   -0.48970
 67 Cl    0.17311   -0.28186    0.58250

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                                       
                       Cl              
                       Cl    Cl        
                                       
              Cl                       
            Cu   Clu    CCl            
                      Cu    Cu         
          Cl    Cu                     
        Cu    CCu   CCu    Cu          
                                       
            Cu    CCu   CCu            
          Cu    CCu   CCu   Cu         
                                       
         Cu   CCu   CCu    Cu          
            CCu   CCu    Cu            
                             Cu        
          Cu    Cu    CCu              
         Cu   CCu    Cu    Cu          
            Cl                         
             Cu    Cul   Cu            
                       Cl              
                                       
        Cl    Cl                       
              Cl                       
                                       
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.895969    1.832752    9.930110    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.580749    0.509782   11.862710    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.153075    0.503910   11.855213    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.912507    1.859708   13.713526    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.596109    0.558641   15.540906    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.217262    0.530375   15.546443    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.872871    1.834237   17.355343    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.556368    0.559401   19.122185    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.144276    0.548571   19.320398    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.680415    3.150619   11.809360    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.551737    3.169005   15.581656    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.446333    3.175855   19.232362    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.113904    1.847196   10.070805    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.826012    0.524937   11.883927    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.169259    1.851634   13.673468    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.826983    0.554505   15.507875    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.062463    1.857290   17.406655    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.767565    0.526508   19.275298    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.472070    1.872641   10.077085    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.614101    4.438037   10.072882    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.188136    3.147667   11.816885    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.874946    3.153321   11.874983    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.497880    1.838898   13.672590    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.507472    4.454749   13.678165    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.199295    3.152599   15.558977    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.806608    3.144863   15.528003    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.509276    1.846980   17.421528    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.507814    4.456857   17.451866    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.072846    3.161951   19.176741    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.607417    3.220743   19.472633    ( 0.0000,  0.0000,  0.0000)
  30 Cu     2.061900    4.385409    9.831277    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.918345    7.082426    9.964589    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.633342    5.767358   11.833081    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.188815    5.759602   11.830250    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.891159    4.460461   13.713236    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.878939    7.050387   13.740128    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.539773    5.747103   15.574216    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.209604    5.764380   15.560378    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.839760    4.468530   17.366471    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.881476    7.086172   17.354151    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.585325    5.769126   19.160211    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.233433    5.725950   19.207092    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.239161    4.443899    9.995637    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.157226    7.059336   10.076079    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.837734    5.774098   11.881290    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.152339    4.437092   13.668043    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.115335    7.051404   13.714913    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.791085    5.737739   15.527748    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.014021    4.471819   17.441673    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.126503    7.085728   17.386254    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.791526    5.735625   19.408553    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.545547    7.030163    9.918632    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.494621    7.076202   13.706426    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.556087    7.075047   17.388708    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.572911    4.499686   22.176283    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.188009    3.068170    6.754842    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.414725   -0.724182   20.926597    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.228683    8.355126    8.344908    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.700452    4.508374   20.863676    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.978788    3.111481    8.371747    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.314518    0.705673    8.278578    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.389456    6.922856   20.948824    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.082057    1.825176   20.870532    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.612253    5.746892    8.348766    ( 0.0000,  0.0000,  0.0000)
  64 Cl     4.008420    5.592972    8.111969    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.560795    1.989395   21.148165    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.855795    3.377597   23.934436    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.748818    4.201011    5.085887    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:04:15 -4598.568284  -1.83
iter:   2 12:05:16 -4598.428139  -3.04  -2.47
iter:   3 12:06:19 -4598.579001c -3.22  -2.59
iter:   4 12:07:23 -4598.286077c -3.17  -2.45
iter:   5 12:08:21 -4598.201488  -4.06  -2.72
iter:   6 12:09:26 -4598.194620c -4.19  -3.05
iter:   7 12:10:38 -4598.199173c -4.29  -3.19
iter:   8 12:12:01 -4598.188982c -4.51  -3.37
iter:   9 12:13:09 -4598.188713c -4.95  -3.61
iter:  10 12:14:07 -4598.188357c -5.71  -3.71
iter:  11 12:15:03 -4598.188650c -5.94  -3.80
iter:  12 12:16:00 -4598.188323c -5.48  -3.86
iter:  13 12:17:00 -4598.188436c -6.22  -4.12c
iter:  14 12:17:58 -4598.188219c -6.26  -4.27c
iter:  15 12:18:54 -4598.188210c -6.92  -4.42c
iter:  16 12:19:51 -4598.188218c -7.11  -4.47c
iter:  17 12:20:54 -4598.188204c -7.40c -4.64c

Converged after 17 iterations.

Dipole moment: (-48.762692, -34.560110, -0.101518) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +534.365949
Potential:     -558.461090
External:        +0.000000
XC:            -4573.062271
Entropy (-ST):   -0.556787
Local:           -0.752397
--------------------------
Free energy:   -4598.466597
Extrapolated:  -4598.188204

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.23239    1.93163
  0   345     -0.13677    1.83136
  0   346     -0.07541    1.70925
  0   347      0.10137    1.00178

  1   344     -0.02759    1.56937
  1   345      0.00171    1.46221
  1   346      0.05529    1.22809
  1   347      0.21473    0.48832


Fermi level: 0.10173

No gap

Forces in eV/Ang:
  0 Cu   -0.11977   -0.03543   -0.00385
  1 Cu   -0.00922   -0.03536   -0.10770
  2 Cu    0.08454    0.03132    0.00713
  3 Cu   -0.04342   -0.05436    0.06572
  4 Cu   -0.07922   -0.09123   -0.01691
  5 Cu    0.00650   -0.02251   -0.03671
  6 Cu   -0.01756    0.02236    0.06762
  7 Cu   -0.01603   -0.06992    0.19449
  8 Cu    0.05020    0.09212   -0.00424
  9 Cu   -0.11047    0.00215   -0.01118
 10 Cu   -0.01288   -0.06885   -0.10347
 11 Cu    0.04634   -0.04393    0.04520
 12 Cu    0.05012   -0.07599   -0.06750
 13 Cu    0.00778   -0.03429    0.03836
 14 Cu   -0.05570   -0.02877    0.10567
 15 Cu   -0.05416    0.00807    0.06403
 16 Cu    0.03578    0.01504   -0.05704
 17 Cu    0.03636   -0.03359   -0.01693
 18 Cu    0.16027   -0.04121   -0.14161
 19 Cu   -0.11200    0.06877   -0.22973
 20 Cu    0.05816    0.05740    0.03806
 21 Cu   -0.09071   -0.04302   -0.02005
 22 Cu    0.03216    0.02542    0.02772
 23 Cu   -0.03499   -0.05108    0.03742
 24 Cu    0.02874    0.04878   -0.02521
 25 Cu   -0.03741    0.00615   -0.05977
 26 Cu   -0.12973   -0.02277   -0.00364
 27 Cu   -0.02345   -0.07123   -0.05481
 28 Cu    0.09706   -0.10557    0.22869
 29 Cu    0.10938   -0.12231   -0.08513
 30 Cu   -0.08769    0.11221    0.06621
 31 Cu    0.04121    0.07806   -0.03032
 32 Cu   -0.06602   -0.04131    0.04754
 33 Cu    0.15034    0.04156    0.00856
 34 Cu    0.04059    0.00510    0.08953
 35 Cu    0.05588    0.01160   -0.05260
 36 Cu    0.03297    0.06790   -0.10783
 37 Cu   -0.02767   -0.02976    0.01723
 38 Cu    0.07094   -0.01533    0.04192
 39 Cu    0.00347    0.00334   -0.02040
 40 Cu   -0.01780    0.04201    0.07729
 41 Cu   -0.17034    0.08096    0.08614
 42 Cu   -0.03948    0.02944   -0.00029
 43 Cu   -0.00591   -0.01132   -0.03851
 44 Cu    0.02140   -0.01023   -0.06890
 45 Cu    0.01634    0.08332    0.09760
 46 Cu    0.06120    0.06210   -0.00921
 47 Cu    0.04995    0.06584   -0.03263
 48 Cu    0.06356   -0.04133    0.01155
 49 Cu   -0.05228    0.06705    0.09877
 50 Cu    0.14198    0.12737   -0.11201
 51 Cu   -0.04265   -0.05171    0.01050
 52 Cu   -0.02003    0.01309    0.02014
 53 Cu   -0.06871   -0.00805    0.04146
 54 Cl    0.05002   -0.14477    0.70530
 55 Cl   -0.12498    0.12759   -0.74937
 56 Cl   -0.01129   -0.11590    0.01505
 57 Cl    0.04541    0.12958   -0.15539
 58 Cl   -0.08018    0.01724   -0.04976
 59 Cl    0.03212   -0.00212    0.06015
 60 Cl   -0.06293    0.16664    0.19335
 61 Cl    0.01356   -0.09921   -0.14582
 62 Cl    0.06999    0.01865   -0.10442
 63 Cl   -0.07747   -0.04227    0.06432
 64 Cl   -0.02108   -0.12156    0.23422
 65 Cl    0.11711    0.05590   -0.20765
 66 Cl   -0.08094    0.25840   -0.48047
 67 Cl    0.11810   -0.25139    0.50551

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                                       
                       Cl              
                       Cl    Cl        
                                       
              Cl                       
            Cu   Clu    CCl            
                      Cu               
          Cl    Cu    Cu    Cu         
        Cu    CCu   CCu    Cu          
                                       
            Cu    CCu   CCu            
          Cu    Cu    CCu   Cu         
                                       
         Cu   CCu   CCu    Cu          
            CCu   CCu    Cu            
                             Cu        
          Cu    Cu    CCu              
         Cu   CCu    Cu    Cu          
            Cl     Cu                  
             Cu     Cl   Cu            
                       Cl              
        Cl                             
              Cl                       
              Cl                       
                                       
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.914471    1.843064    9.913570    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.591086    0.517071   11.862180    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.158558    0.507487   11.860119    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.918277    1.858048   13.723485    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.590920    0.556473   15.541683    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.218259    0.531218   15.549627    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.863003    1.832079   17.347727    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.550685    0.548950   19.116048    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.141780    0.546185   19.303660    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.695099    3.155979   11.802818    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.543783    3.168992   15.589501    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.438058    3.173838   19.247835    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.129735    1.855270   10.062736    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.843380    0.524441   11.883266    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.178265    1.852607   13.671890    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.824010    0.560925   15.506464    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.054222    1.856310   17.412344    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.763539    0.521499   19.280213    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.495412    1.890446   10.102675    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.610045    4.436172   10.081056    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.189600    3.154498   11.823102    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.895471    3.157720   11.878466    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.502155    1.844866   13.666456    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.506375    4.462595   13.673227    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.202684    3.149065   15.565989    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.806411    3.148352   15.523074    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.513070    1.846319   17.426662    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.509209    4.448301   17.454246    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.074521    3.158019   19.169212    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.594628    3.212655   19.514047    ( 0.0000,  0.0000,  0.0000)
  30 Cu     2.072248    4.393809    9.802970    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.924443    7.089454    9.951893    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.644652    5.770459   11.822401    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.181649    5.763835   11.826730    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.892948    4.459383   13.722252    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.882186    7.046758   13.746368    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.533264    5.744889   15.581560    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.208058    5.758046   15.570057    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.819782    4.466570   17.364518    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.865668    7.086214   17.353459    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.565309    5.762367   19.168926    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.210314    5.706447   19.180651    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.246141    4.447544    9.979868    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.164942    7.065334   10.085705    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.847309    5.777237   11.888458    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.162235    4.440372   13.663980    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.124233    7.052463   13.716783    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.787679    5.735831   15.525617    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.997670    4.470769   17.455691    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.117404    7.079618   17.384950    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.775165    5.724109   19.434730    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.549254    7.036146    9.938208    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.497836    7.075385   13.708887    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.550147    7.069468   17.382972    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.618236    4.470354   22.342144    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.160977    3.087636    6.557636    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.488109   -0.765417   20.880521    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.155679    8.394035    8.387315    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.705127    4.510539   20.876310    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.973084    3.113852    8.359562    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.328228    0.728483    8.270433    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.384135    6.908349   20.957335    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.092896    1.800487   20.889522    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.605239    5.771483    8.327330    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.982203    5.591392    8.137474    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.577874    1.994098   21.124852    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.777177    3.283986   24.051611    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.801004    4.283992    4.927157    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:22:23 -4598.691172  -1.80
iter:   2 12:23:19 -4598.519974  -3.02  -2.44
iter:   3 12:24:15 -4598.646796c -3.16  -2.57
iter:   4 12:25:12 -4598.367210c -3.12  -2.44
iter:   5 12:26:09 -4598.255153  -3.99  -2.68
iter:   6 12:27:05 -4598.248905c -3.99  -3.04
iter:   7 12:28:02 -4598.253647c -4.31  -3.20
iter:   8 12:28:58 -4598.243333c -4.73  -3.36
iter:   9 12:29:54 -4598.240893c -4.57  -3.54
iter:  10 12:31:05 -4598.241019c -5.27  -3.70
iter:  11 12:32:12 -4598.241479c -5.62  -3.82
iter:  12 12:33:10 -4598.240725c -6.02  -3.83
iter:  13 12:34:07 -4598.240554c -5.82  -4.08c
iter:  14 12:35:03 -4598.240558c -6.00  -4.18c
iter:  15 12:36:02 -4598.240462c -6.88  -4.41c
iter:  16 12:37:02 -4598.240440c -6.82  -4.52c
iter:  17 12:38:23 -4598.240464c -7.06  -4.65c
iter:  18 12:39:36 -4598.240438c -7.24  -4.68c
iter:  19 12:40:32 -4598.240460c -7.66c -4.84c

Converged after 19 iterations.

Dipole moment: (-49.090055, -33.926906, -0.046184) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +535.599051
Potential:     -559.532106
External:        +0.000000
XC:            -4573.262233
Entropy (-ST):   -0.551706
Local:           -0.769318
--------------------------
Free energy:   -4598.516312
Extrapolated:  -4598.240460

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.18856    1.92805
  0   345     -0.09861    1.83192
  0   346     -0.04437    1.72738
  0   347      0.13927    1.00493

  1   344      0.01454    1.55710
  1   345      0.04130    1.45803
  1   346      0.09072    1.24274
  1   347      0.25534    0.48069


Fermi level: 0.14026

No gap

Forces in eV/Ang:
  0 Cu   -0.13738   -0.00475    0.06401
  1 Cu   -0.01804   -0.04541   -0.10650
  2 Cu    0.09596    0.04312    0.03116
  3 Cu   -0.05772   -0.03197    0.03665
  4 Cu   -0.07467   -0.09936   -0.01628
  5 Cu    0.00920   -0.03193   -0.04756
  6 Cu    0.00540    0.02897    0.11737
  7 Cu   -0.02703   -0.04912    0.19079
  8 Cu    0.06232    0.09358   -0.04023
  9 Cu   -0.12115    0.00039   -0.03312
 10 Cu   -0.01028   -0.07373   -0.13663
 11 Cu    0.04793   -0.05853    0.02700
 12 Cu    0.04442   -0.07626   -0.05291
 13 Cu   -0.00627   -0.02304    0.04606
 14 Cu   -0.06028   -0.02545    0.11977
 15 Cu   -0.04717   -0.00500    0.05915
 16 Cu    0.05950    0.03139   -0.05396
 17 Cu    0.03965   -0.05104   -0.01847
 18 Cu    0.16150   -0.11038   -0.17725
 19 Cu   -0.03227    0.09386   -0.18117
 20 Cu    0.05104    0.06007    0.02919
 21 Cu   -0.11877   -0.02979   -0.03880
 22 Cu    0.04134    0.01135    0.04140
 23 Cu   -0.02448   -0.07879    0.05365
 24 Cu    0.01865    0.06435   -0.04019
 25 Cu   -0.03625   -0.00132   -0.05365
 26 Cu   -0.14723   -0.04051   -0.02249
 27 Cu   -0.02963   -0.07136   -0.06193
 28 Cu    0.02150   -0.08562    0.16249
 29 Cu    0.13505   -0.14521   -0.15837
 30 Cu   -0.11561    0.12422    0.12314
 31 Cu    0.03905    0.09660   -0.03011
 32 Cu   -0.09388   -0.06724    0.07885
 33 Cu    0.19211    0.04924    0.02894
 34 Cu    0.03765    0.01003    0.07663
 35 Cu    0.05506    0.01715   -0.05596
 36 Cu    0.02870    0.07824   -0.14083
 37 Cu   -0.03704   -0.01645   -0.00068
 38 Cu    0.10760   -0.04134    0.07685
 39 Cu    0.02084   -0.00340   -0.01312
 40 Cu    0.01133    0.04250    0.05584
 41 Cu   -0.18726    0.13110    0.11230
 42 Cu   -0.04022    0.03937    0.01392
 43 Cu   -0.01257    0.01295   -0.09466
 44 Cu   -0.00156   -0.02402   -0.10843
 45 Cu    0.00771    0.08071    0.12282
 46 Cu    0.04644    0.07326   -0.00929
 47 Cu    0.06522    0.06247   -0.02656
 48 Cu    0.08496   -0.05952    0.01759
 49 Cu   -0.04614    0.08513    0.11616
 50 Cu    0.14475    0.10816   -0.19255
 51 Cu   -0.05176   -0.08715    0.02205
 52 Cu   -0.03295    0.02204    0.01756
 53 Cu   -0.06868   -0.00985    0.03776
 54 Cl    0.03636   -0.14908    0.70492
 55 Cl   -0.09900    0.13995   -0.65491
 56 Cl   -0.13921   -0.08911    0.11866
 57 Cl    0.22793    0.08788   -0.19792
 58 Cl   -0.06767    0.01464   -0.07228
 59 Cl    0.01770    0.00062    0.09159
 60 Cl   -0.15596    0.16514    0.12675
 61 Cl    0.05827   -0.10411   -0.05822
 62 Cl    0.08359    0.02002   -0.08974
 63 Cl   -0.11567   -0.04761    0.06982
 64 Cl   -0.05479   -0.14410    0.17220
 65 Cl    0.16797    0.05961   -0.10631
 66 Cl   -0.05731    0.27649   -0.50270
 67 Cl    0.09729   -0.24319    0.45910

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                                       
                       Cl              
                       Cl              
                             Cl        
              Cl                       
            Cu   Clu    Cu             
                         Cl            
          Cl    Cu    Cu    Cu         
              Cu    Cu     Cu          
        Cu     Cu    Cu                
            Cu    CCu   CCu            
          Cu    Cu    Cu    Cu         
                 Cu    Cu              
         Cu   CCu   CCu    Cu          
                                       
            CCu   CCu    Cu            
          Cu    Cu    CCu    Cu        
                           Cl          
         Cu    Cu    Cu    Cu          
            CCu    Cul   Cu            
                                       
                       Cl              
        Cl                             
              Cl                       
              Cl                       
                                       
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.906910    1.842313    9.913350    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.597879    0.527123   11.856015    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.173148    0.508984   11.875794    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.913050    1.854910   13.742697    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.572053    0.550224   15.541071    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.219039    0.527460   15.545746    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.857437    1.833445   17.348746    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.539209    0.530252   19.131243    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.137054    0.554403   19.264935    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.684129    3.167221   11.798423    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.537163    3.162600   15.588921    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.440067    3.160757   19.259584    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.134006    1.860563   10.054906    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.858336    0.518134   11.891534    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.177991    1.853296   13.680212    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.811532    0.562308   15.512201    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.054191    1.853619   17.411693    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.759404    0.503525   19.283416    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.514150    1.880466   10.097297    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.590531    4.417472   10.081809    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.183637    3.157675   11.837189    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.887840    3.160849   11.874005    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.511339    1.845264   13.667229    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.500761    4.459510   13.676486    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.210834    3.155945   15.565657    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.805200    3.149225   15.510467    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.507134    1.846242   17.425367    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.519096    4.441790   17.450639    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.090387    3.169222   19.168456    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.593313    3.193537   19.538813    ( 0.0000,  0.0000,  0.0000)
  30 Cu     2.073912    4.409557    9.786651    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.936439    7.113461    9.934203    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.645479    5.771733   11.818212    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.186590    5.768132   11.829556    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.895780    4.462048   13.739547    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.896363    7.049526   13.746357    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.533420    5.746653   15.577000    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.202676    5.756132   15.576266    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.827470    4.460874   17.374432    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.852168    7.089229   17.347308    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.558438    5.756850   19.176838    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.186312    5.714688   19.177945    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.242514    4.458330    9.970032    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.173067    7.076461   10.078502    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.852218    5.778063   11.887726    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.171101    4.451500   13.667657    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.143970    7.055391   13.719386    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.795947    5.736486   15.515653    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.002648    4.458764   17.467994    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.106849    7.074301   17.389566    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.784373    5.734051   19.431142    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.554562    7.034735    9.977213    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.500117    7.078194   13.716276    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.534977    7.067307   17.371156    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.671518    4.465512   22.517536    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.123830    3.077379    6.361383    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.506945   -0.793008   20.884451    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.146991    8.416435    8.380432    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.700813    4.502473   20.890078    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.976048    3.126792    8.355245    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.329432    0.773146    8.267913    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.387038    6.879828   20.969137    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.104652    1.791735   20.900364    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.597393    5.777753    8.318623    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.921984    5.579557    8.195006    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.636028    2.002238   21.077762    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.737848    3.211145   24.127560    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.814709    4.357863    4.792806    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:42:08 -4598.809047  -1.85
iter:   2 12:43:12 -4598.681678  -3.13  -2.45
iter:   3 12:44:10 -4599.051797  -2.93  -2.53
iter:   4 12:45:06 -4598.469716  -3.00  -2.36
iter:   5 12:46:04 -4598.411183  -3.68  -2.85
iter:   6 12:47:15 -4598.417072c -3.91  -3.03
iter:   7 12:48:22 -4598.408700c -4.38  -3.13
iter:   8 12:49:31 -4598.401338c -4.37  -3.38
iter:   9 12:50:47 -4598.400855c -5.19  -3.58
iter:  10 12:51:56 -4598.400692c -5.49  -3.64
iter:  11 12:53:01 -4598.400616c -5.43  -3.63
iter:  12 12:54:03 -4598.399835c -5.67  -3.76
iter:  13 12:55:04 -4598.399724c -6.31  -3.94
iter:  14 12:56:02 -4598.399708c -5.92  -4.05c
iter:  15 12:57:07 -4598.399701c -6.71  -4.32c
iter:  16 12:58:20 -4598.399701c -6.42  -4.38c
iter:  17 12:59:34 -4598.399698c -7.54c -4.61c

Converged after 17 iterations.

Dipole moment: (-48.377515, -33.279646, 0.034118) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +537.305060
Potential:     -560.982746
External:        +0.000000
XC:            -4573.689061
Entropy (-ST):   -0.546319
Local:           -0.759793
--------------------------
Free energy:   -4598.672858
Extrapolated:  -4598.399698

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.14063    1.92753
  0   345     -0.05446    1.83654
  0   346      0.00099    1.73165
  0   347      0.18982    0.98815

  1   344      0.06697    1.53875
  1   345      0.08731    1.46265
  1   346      0.13691    1.24743
  1   347      0.30744    0.46296


Fermi level: 0.18745

No gap

Forces in eV/Ang:
  0 Cu   -0.04115    0.03712    0.10887
  1 Cu   -0.00432   -0.04278   -0.04231
  2 Cu    0.07106    0.06561   -0.01839
  3 Cu   -0.03638    0.00211   -0.04997
  4 Cu    0.00141   -0.07142    0.01564
  5 Cu   -0.02711   -0.01061   -0.01475
  6 Cu   -0.01595    0.01307    0.10058
  7 Cu    0.00018   -0.00665    0.12015
  8 Cu    0.03503    0.04532    0.00352
  9 Cu   -0.06123   -0.01449    0.00150
 10 Cu    0.02987   -0.02311   -0.09376
 11 Cu    0.06894   -0.04230    0.00265
 12 Cu   -0.00454   -0.01960    0.04960
 13 Cu   -0.02037    0.01887   -0.01969
 14 Cu   -0.06318   -0.00071    0.04832
 15 Cu   -0.00432   -0.00851    0.04671
 16 Cu    0.03755    0.02378   -0.01061
 17 Cu    0.03876   -0.02444   -0.03505
 18 Cu    0.06350   -0.09946   -0.09427
 19 Cu    0.09109    0.07668   -0.03947
 20 Cu    0.03201   -0.00017   -0.05462
 21 Cu   -0.06637   -0.04146    0.00146
 22 Cu   -0.00851    0.00631    0.03172
 23 Cu    0.01871   -0.03288    0.02433
 24 Cu   -0.02484    0.00782   -0.01386
 25 Cu   -0.00718    0.00569    0.02179
 26 Cu   -0.08783   -0.04429   -0.04727
 27 Cu   -0.03663   -0.00569   -0.00423
 28 Cu   -0.08025   -0.03036    0.05507
 29 Cu    0.17100   -0.08910   -0.24568
 30 Cu   -0.16891    0.07976    0.20232
 31 Cu   -0.00258    0.03515    0.02718
 32 Cu   -0.04797   -0.05512    0.06162
 33 Cu    0.13861    0.04201    0.04941
 34 Cu    0.00979   -0.00376   -0.01727
 35 Cu    0.00853    0.00252   -0.06113
 36 Cu    0.04223    0.04582   -0.06082
 37 Cu    0.00470   -0.00946   -0.00764
 38 Cu    0.03942   -0.02244    0.01338
 39 Cu    0.02421   -0.03408    0.03804
 40 Cu    0.04109    0.00659    0.00529
 41 Cu   -0.08162    0.10904    0.07822
 42 Cu   -0.05340    0.03381    0.04522
 43 Cu   -0.02282    0.00602   -0.07566
 44 Cu    0.00388   -0.03913   -0.08653
 45 Cu   -0.04421    0.01565    0.06931
 46 Cu   -0.02183    0.06516   -0.03851
 47 Cu    0.03127    0.04364    0.03610
 48 Cu    0.07302   -0.03857   -0.03060
 49 Cu   -0.03606    0.06214    0.07831
 50 Cu    0.05367    0.04406   -0.24485
 51 Cu   -0.00662   -0.06050   -0.01685
 52 Cu   -0.01127    0.00415   -0.01967
 53 Cu   -0.04638   -0.00943    0.07219
 54 Cl    0.01132    0.03814    0.43273
 55 Cl   -0.07626    0.17290   -0.53758
 56 Cl   -0.13087   -0.05474    0.12462
 57 Cl    0.21721    0.03135   -0.18157
 58 Cl   -0.02672   -0.04067   -0.06530
 59 Cl   -0.02842    0.05080    0.04300
 60 Cl   -0.08153    0.06073   -0.02842
 61 Cl    0.01097   -0.06460    0.03067
 62 Cl    0.07357    0.02541   -0.04048
 63 Cl   -0.14169   -0.03546    0.02287
 64 Cl   -0.07379   -0.06661   -0.02844
 65 Cl    0.19361    0.02637    0.06046
 66 Cl   -0.02694    0.08903   -0.21801
 67 Cl    0.08191   -0.24565    0.41496

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                                       
                       Cl              
                       Cl              
                             Cl        
              Cl                       
            Cu   Cl     Cu             
                  Cu     Cl            
          Cl    Cu    Cu    Cu         
              Cu     Cu    Cu          
        Cu     Cu    Cu                
            Cu    CCu   CCu            
          Cu    CCu   Cu     Cu        
                       Cu              
        Cu    CCu   CCu    Cu          
                         Cu            
            CCu   CCu    Cu            
          Cu    Cu    CCu    Cu        
                           Cl          
         Cu    Cu    Cu    Cu          
            CCu    Cul   Cu            
                       Cl              
                                       
        Cl                             
              Cl                       
              Cl                       
                                       
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.899350    1.841561    9.913130    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.604672    0.537175   11.849849    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.187738    0.510480   11.891469    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.907822    1.851773   13.761908    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.553187    0.543975   15.540459    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.219820    0.523701   15.541865    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.851870    1.834811   17.349765    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.527734    0.511554   19.146439    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.132329    0.562621   19.226210    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.673159    3.178463   11.794027    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.530543    3.156208   15.588341    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.442076    3.147676   19.271333    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.138276    1.865855   10.047077    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.873292    0.511827   11.899801    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.177717    1.853985   13.688535    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.799054    0.563690   15.517938    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.054160    1.850928   17.411041    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.755269    0.485552   19.286619    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.532888    1.870487   10.091919    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.571018    4.398772   10.082561    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.177673    3.160851   11.851276    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.880209    3.163979   11.869545    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.520524    1.845662   13.668002    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.495148    4.456426   13.679745    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.218984    3.162825   15.565324    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.803989    3.150099   15.497861    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.501199    1.846166   17.424072    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.528984    4.435279   17.447031    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.106253    3.180426   19.167700    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.591997    3.174418   19.563579    ( 0.0000,  0.0000,  0.0000)
  30 Cu     2.075576    4.425306    9.770332    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.948436    7.137468    9.916513    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.646307    5.773006   11.814024    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.191532    5.772428   11.832381    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.898613    4.464713   13.756841    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.910539    7.052294   13.746346    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.533577    5.748418   15.572439    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.197294    5.754219   15.582475    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.835158    4.455178   17.384345    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.838668    7.092244   17.341156    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.551568    5.751332   19.184751    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.162311    5.722929   19.175239    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.238888    4.469117    9.960197    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.181191    7.087589   10.071299    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.857128    5.778889   11.886994    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.179968    4.462629   13.671334    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.163707    7.058318   13.721988    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.804216    5.737140   15.505688    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.007626    4.446760   17.480297    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.096294    7.068984   17.394182    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.793582    5.743992   19.427554    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.559870    7.033324   10.016219    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.502399    7.081004   13.723665    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.519806    7.065146   17.359339    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.724800    4.460671   22.692929    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.086683    3.067122    6.165131    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.525780   -0.820599   20.888382    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.138303    8.438834    8.373549    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.696498    4.494407   20.903846    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.979013    3.139733    8.350928    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.330637    0.817810    8.265393    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.389942    6.851307   20.980939    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.116408    1.782984   20.911206    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.589547    5.784022    8.309915    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.861765    5.567722    8.252537    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.694182    2.010377   21.030671    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.698519    3.138304   24.203508    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.828414    4.431733    4.658455    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:01:07 -4598.939848  -1.82
iter:   2 13:02:06 -4598.816806  -3.02  -2.41
iter:   3 13:03:09 -4598.904648c -3.23  -2.47
iter:   4 13:04:06 -4598.517368  -2.77  -2.40
iter:   5 13:05:05 -4598.455560  -3.71  -2.87
iter:   6 13:06:04 -4598.460707c -3.91  -3.03
iter:   7 13:07:11 -4598.457294c -4.38  -3.12
iter:   8 13:08:10 -4598.445767c -4.24  -3.35
iter:   9 13:09:14 -4598.444853c -5.05  -3.53
iter:  10 13:10:13 -4598.444409c -5.93  -3.64
iter:  11 13:11:34 -4598.444475c -5.30  -3.68
iter:  12 13:12:41 -4598.444181c -5.92  -3.80
iter:  13 13:14:02 -4598.443885c -6.29  -3.92
iter:  14 13:15:15 -4598.443659c -5.57  -4.01c
iter:  15 13:16:32 -4598.443645c -6.89  -4.34c
iter:  16 13:17:39 -4598.443648c -7.02  -4.37c
iter:  17 13:18:47 -4598.443656c -7.62c -4.45c

Converged after 17 iterations.

Dipole moment: (-47.650057, -32.643475, 0.056799) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +539.793349
Potential:     -563.055366
External:        +0.000000
XC:            -4574.156110
Entropy (-ST):   -0.545150
Local:           -0.752954
--------------------------
Free energy:   -4598.716231
Extrapolated:  -4598.443656

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.11556    1.92738
  0   345     -0.03052    1.83791
  0   346      0.02484    1.73398
  0   347      0.21769    0.97307

  1   344      0.08742    1.55419
  1   345      0.12275    1.42005
  1   346      0.16235    1.24469
  1   347      0.33594    0.45012


Fermi level: 0.21230

No gap

Forces in eV/Ang:
  0 Cu    0.05020    0.07545    0.14861
  1 Cu    0.00402   -0.03911    0.02621
  2 Cu    0.04705    0.08453   -0.06286
  3 Cu   -0.01340    0.03528   -0.13087
  4 Cu    0.07554   -0.04345    0.04934
  5 Cu   -0.05844    0.01099    0.02016
  6 Cu   -0.03653    0.00374    0.07797
  7 Cu    0.02864    0.03623    0.06419
  8 Cu    0.00386   -0.00244    0.05929
  9 Cu   -0.00770   -0.02959    0.03283
 10 Cu    0.06902    0.02927   -0.05221
 11 Cu    0.09053   -0.02681   -0.01553
 12 Cu   -0.05983    0.04067    0.15826
 13 Cu   -0.03456    0.06166   -0.08649
 14 Cu   -0.06711    0.02198   -0.02059
 15 Cu    0.03849   -0.00988    0.03679
 16 Cu    0.01492    0.01540    0.03356
 17 Cu    0.03795    0.00009   -0.04464
 18 Cu   -0.01952   -0.09388   -0.02311
 19 Cu    0.23106    0.04781    0.10844
 20 Cu    0.01282   -0.05488   -0.12210
 21 Cu   -0.01673   -0.05424    0.04073
 22 Cu   -0.05601    0.00322    0.02642
 23 Cu    0.06044    0.01299   -0.00088
 24 Cu   -0.06610   -0.04762    0.01227
 25 Cu    0.01949    0.01369    0.09596
 26 Cu   -0.02811   -0.04382   -0.07780
 27 Cu   -0.04629    0.05874    0.03822
 28 Cu   -0.19698    0.03166   -0.05171
 29 Cu    0.21710   -0.02955   -0.31954
 30 Cu   -0.24374    0.02867    0.28239
 31 Cu   -0.04467   -0.01969    0.08069
 32 Cu   -0.00664   -0.04302    0.04756
 33 Cu    0.08638    0.03117    0.07954
 34 Cu   -0.01587   -0.01768   -0.10502
 35 Cu   -0.03853   -0.01583   -0.06560
 36 Cu    0.05801    0.01642    0.01864
 37 Cu    0.04278   -0.00492   -0.01487
 38 Cu   -0.02686   -0.00368   -0.04896
 39 Cu    0.02859   -0.06615    0.09284
 40 Cu    0.07462   -0.02906   -0.04108
 41 Cu    0.01333    0.09039    0.06129
 42 Cu   -0.06547    0.02831    0.07493
 43 Cu   -0.03108   -0.00365   -0.05831
 44 Cu    0.01270   -0.05794   -0.05752
 45 Cu   -0.09475   -0.05036    0.02125
 46 Cu   -0.08811    0.05778   -0.06452
 47 Cu   -0.00476    0.02511    0.09655
 48 Cu    0.06544   -0.01773   -0.07634
 49 Cu   -0.02140    0.03701    0.03700
 50 Cu   -0.03267   -0.01653   -0.26797
 51 Cu    0.03708   -0.03596   -0.06672
 52 Cu    0.00733   -0.01601   -0.05343
 53 Cu   -0.02376   -0.00857    0.10928
 54 Cl    0.01214    0.27551    0.07182
 55 Cl   -0.06562    0.25355   -0.46655
 56 Cl   -0.14651   -0.01549    0.11324
 57 Cl    0.22351   -0.02091   -0.15437
 58 Cl    0.02073   -0.09950   -0.07419
 59 Cl   -0.08138    0.10335    0.01610
 60 Cl   -0.02304   -0.05066   -0.17239
 61 Cl   -0.01145   -0.00758    0.10792
 62 Cl    0.07909    0.02502    0.00191
 63 Cl   -0.18472   -0.01408   -0.01238
 64 Cl   -0.06757    0.02659   -0.24739
 65 Cl    0.20899   -0.01461    0.24522
 66 Cl   -0.02599   -0.18222    0.11136
 67 Cl    0.07060   -0.27174    0.40127

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                                       
                       Cl              
                       Cl              
                             Cl        
              Cl                       
            Cu   Clu    Cu             
                         Cl            
          Cl    Cu    Cu    Cu         
              Cu     Cu    Cu          
        Cu     Cu    Cu                
            Cu    CCu   CCu            
                Cu    Cu     Cu        
          Cu     Cu    Cu              
        Cu    CCu   CCu    Cu          
                         Cu            
            CCu   CCu    Cu            
          Cu    Cu    CCu    Cu        
                           Cl          
         Cu    Cu    Cu    Cu          
            Cu     Cu    Cu            
                       Cl              
                                       
        Cl                             
              Cl                       
              Cl                       
                                       
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.870197    1.835043    9.945186    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.593381    0.534370   11.845192    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.194021    0.509085   11.891298    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.900063    1.854086   13.757034    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.553527    0.539198   15.547364    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.218100    0.520319   15.539757    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.846702    1.839619   17.362644    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.530261    0.513664   19.168589    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.136709    0.574873   19.233925    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.657064    3.178761   11.794550    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.535881    3.155467   15.579267    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.441035    3.144304   19.264604    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.118503    1.864213   10.051366    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.865653    0.511454   11.895986    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.167169    1.854175   13.694312    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.800154    0.559912   15.527231    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.054778    1.850509   17.411485    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.758607    0.475597   19.292788    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.514820    1.840080   10.073055    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.593603    4.389774   10.081208    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.181178    3.156932   11.849239    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.865961    3.152801   11.871274    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.519319    1.842730   13.675659    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.498124    4.450973   13.682675    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.216356    3.165239   15.563973    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.804799    3.147086   15.501519    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.485787    1.838063   17.417578    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.526161    4.438803   17.444373    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.084016    3.190673   19.172005    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.594679    3.165499   19.548508    ( 0.0000,  0.0000,  0.0000)
  30 Cu     2.072319    4.432556    9.783719    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.950488    7.150046    9.908136    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.643109    5.771250   11.820645    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.214739    5.781048   11.840181    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.898600    4.468677   13.754274    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.911157    7.056342   13.736235    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.542105    5.755088   15.566925    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.198863    5.756545   15.579501    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.844825    4.458444   17.383294    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.847058    7.090043   17.347393    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.572610    5.754400   19.188765    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.177334    5.755962   19.192985    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.241132    4.471374    9.973870    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.176050    7.084504   10.055100    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.861816    5.772098   11.875686    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.173266    4.463607   13.677478    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.161703    7.062924   13.713505    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.811508    5.740435   15.510334    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.022985    4.440018   17.478645    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.101617    7.073062   17.404851    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.824134    5.760088   19.385522    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.559130    7.020884   10.005219    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.499949    7.083306   13.722106    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.517570    7.072293   17.367840    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.736839    4.506640   22.756926    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.075708    3.064268    6.045509    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.502404   -0.804889   20.920473    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.174633    8.425001    8.331234    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.705877    4.478854   20.892278    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.961395    3.158187    8.367165    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.308806    0.836932    8.251356    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.406729    6.836167   20.999149    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.135615    1.810907   20.906273    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.563827    5.749707    8.313517    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.791292    5.548357    8.255273    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.776461    2.024239   21.032132    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.706144    3.031479   24.230722    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.818728    4.497802    4.670906    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:20:32 -4599.527994  -1.94
iter:   2 13:21:27 -4600.016667  -2.52  -2.20
iter:   3 13:23:03 -4599.652868  -2.52  -2.18
iter:   4 13:24:18 -4598.634835  -3.26  -2.24
iter:   5 13:25:21 -4598.589518  -4.13  -2.68
iter:   6 13:26:22 -4598.561395c -3.35  -2.79
iter:   7 13:27:20 -4598.550977c -4.01  -3.01
iter:   8 13:28:18 -4598.544752c -4.02  -3.05
iter:   9 13:29:30 -4598.544770c -4.98  -3.33
iter:  10 13:30:30 -4598.540944c -4.58  -3.44
iter:  11 13:31:32 -4598.539950c -4.97  -3.48
iter:  12 13:32:31 -4598.539100c -5.66  -3.58
iter:  13 13:33:28 -4598.538094c -5.30  -3.80
iter:  14 13:34:34 -4598.538092c -6.13  -4.02c
iter:  15 13:35:41 -4598.538116c -6.77  -4.10c
iter:  16 13:36:40 -4598.538140c -6.28  -4.21c
iter:  17 13:37:51 -4598.538129c -7.13  -4.31c
iter:  18 13:39:15 -4598.538124c -7.94c -4.49c

Converged after 18 iterations.

Dipole moment: (-46.205722, -32.567179, -0.013394) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +536.943393
Potential:     -560.886511
External:        +0.000000
XC:            -4573.535825
Entropy (-ST):   -0.548893
Local:           -0.784734
--------------------------
Free energy:   -4598.812570
Extrapolated:  -4598.538124

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.14683    1.93260
  0   345     -0.05096    1.83324
  0   346      0.00478    1.72586
  0   347      0.19598    0.96395

  1   344      0.05591    1.58120
  1   345      0.11419    1.35653
  1   346      0.14441    1.21822
  1   347      0.31238    0.45024


Fermi level: 0.18877

No gap

Forces in eV/Ang:
  0 Cu    0.12525    0.04040    0.03366
  1 Cu    0.04099   -0.02973    0.05947
  2 Cu   -0.02515    0.06013   -0.09979
  3 Cu    0.00377    0.01299   -0.12712
  4 Cu    0.07641   -0.01019    0.00933
  5 Cu   -0.07382    0.02219    0.02573
  6 Cu   -0.03643   -0.01732    0.01039
  7 Cu    0.02800    0.07030    0.02575
  8 Cu   -0.00666   -0.01440    0.11536
  9 Cu    0.04575   -0.02310    0.09899
 10 Cu    0.06102    0.03448   -0.01163
 11 Cu    0.08526   -0.00104   -0.01868
 12 Cu   -0.04579    0.05205    0.13120
 13 Cu   -0.03463    0.04533   -0.08969
 14 Cu   -0.03475    0.00013   -0.03867
 15 Cu    0.02852   -0.01863    0.00499
 16 Cu   -0.01466   -0.01107    0.04091
 17 Cu    0.03090    0.03965   -0.03257
 18 Cu   -0.05290    0.01673    0.00858
 19 Cu    0.09941    0.05958    0.05766
 20 Cu   -0.02880   -0.03478   -0.12769
 21 Cu    0.00108   -0.04783    0.05288
 22 Cu   -0.07919    0.00214    0.02301
 23 Cu    0.05775    0.04265    0.00389
 24 Cu   -0.06797   -0.06718    0.00703
 25 Cu    0.00842    0.02824    0.11747
 26 Cu    0.02005    0.01730   -0.03334
 27 Cu   -0.01512    0.04840    0.07494
 28 Cu   -0.06856    0.01253    0.02153
 29 Cu    0.15928    0.03003   -0.32378
 30 Cu   -0.18939   -0.00887    0.30075
 31 Cu   -0.06185   -0.08152    0.08571
 32 Cu    0.06224   -0.00744    0.00946
 33 Cu   -0.00759   -0.03224    0.02421
 34 Cu   -0.00532   -0.02882   -0.13206
 35 Cu   -0.04157   -0.01372   -0.02747
 36 Cu    0.03209    0.00470    0.03695
 37 Cu    0.06259    0.00195   -0.02254
 38 Cu   -0.03762    0.02533   -0.05029
 39 Cu    0.01795   -0.04468    0.08744
 40 Cu    0.04542   -0.04558   -0.04836
 41 Cu    0.04588   -0.04855    0.01229
 42 Cu   -0.06195    0.00330    0.07201
 43 Cu   -0.01696   -0.02601   -0.03619
 44 Cu    0.00530   -0.02648    0.00525
 45 Cu   -0.08256   -0.05210   -0.00111
 46 Cu   -0.08133    0.02586   -0.01606
 47 Cu   -0.02587    0.02637    0.09240
 48 Cu    0.02054    0.01527   -0.12220
 49 Cu   -0.01654    0.00865   -0.02032
 50 Cu   -0.10335   -0.03356   -0.14339
 51 Cu    0.05019    0.01950   -0.08935
 52 Cu    0.04013   -0.02242   -0.04394
 53 Cu    0.01005   -0.00817    0.09399
 54 Cl    0.01593   -0.47170    0.78685
 55 Cl    0.02584   -0.23377    0.05887
 56 Cl   -0.00898   -0.02996    0.09237
 57 Cl    0.04986   -0.01671   -0.09451
 58 Cl    0.07161   -0.12328   -0.03073
 59 Cl   -0.09667    0.09242   -0.04215
 60 Cl    0.10391   -0.07356   -0.14311
 61 Cl   -0.10127   -0.00587    0.07093
 62 Cl    0.06825   -0.01400    0.04726
 63 Cl   -0.17140    0.03578   -0.05551
 64 Cl    0.02272    0.04406   -0.18934
 65 Cl    0.09976    0.01441    0.11227
 66 Cl   -0.01364    0.58020   -0.64111
 67 Cl   -0.00994    0.16496   -0.08062

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                                       
                       Cl              
                       Cl              
                             Cl        
              Cl                       
            Cu   Clu     Cu            
                         Cl            
          Cl    Cu    Cu    Cu         
              CCu   Cu     Cu          
        Cu           Cu                
            Cu    CCu   CCu            
          Cu    CCu   Cu    Cu         
                       Cu              
         Cu   CCu   CCu    Cu          
                                       
            CCu   CCu    Cu            
          Cu    Cu    CCu   Cu         
                           Cl          
         Cu   CCu    Cu    Cu          
            Cu     Cu    Cu            
                       Cl              
                                       
        Cl                             
              Cl                       
              Cl                       
                                       
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.864718    1.837639    9.973654    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.592737    0.526611   11.849744    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.207348    0.514195   11.866404    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.890650    1.858614   13.737715    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.559562    0.527107   15.555622    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.198373    0.517364   15.543894    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.840551    1.839076   17.384728    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.544681    0.526631   19.208784    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.154179    0.593683   19.280304    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.632055    3.166047   11.820136    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.553817    3.157740   15.567572    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.467636    3.141766   19.231980    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.099318    1.866548   10.073272    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.852065    0.521532   11.880290    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.141547    1.850462   13.701707    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.799924    0.557294   15.539510    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.063512    1.844236   17.405503    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.771509    0.476226   19.276487    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.492503    1.815379   10.028609    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.614903    4.398739   10.054248    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.182880    3.147276   11.822755    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.834852    3.130379   11.877693    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.497790    1.842638   13.688580    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.505209    4.447624   13.680642    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.205682    3.161397   15.569866    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.806547    3.151318   15.518181    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.464211    1.832221   17.401758    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.518341    4.449712   17.455856    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.066859    3.190383   19.211250    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.639218    3.161906   19.459091    ( 0.0000,  0.0000,  0.0000)
  30 Cu     2.028655    4.433751    9.850758    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.941537    7.147602    9.924383    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.636983    5.769512   11.840228    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.244114    5.787163   11.853739    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.897743    4.464734   13.736772    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.909777    7.055080   13.719483    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.563718    5.766039   15.559425    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.216135    5.755620   15.573044    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.863344    4.465502   17.377878    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.857243    7.076516   17.364800    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.592720    5.751279   19.187004    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.195896    5.782745   19.232467    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.219253    4.468636   10.020781    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.158251    7.070392   10.030353    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.859836    5.762897   11.858064    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.150114    4.458212   13.682877    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.150147    7.075317   13.699892    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.817043    5.746600   15.526270    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.055346    4.440667   17.447491    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.097007    7.081276   17.408555    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.837277    5.777336   19.305863    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.550629    7.007823    9.957542    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.508642    7.084236   13.711579    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.503577    7.083230   17.399313    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.696823    4.516675   22.728485    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.101658    3.044812    6.130037    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.436106   -0.786116   20.978788    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.255213    8.395326    8.264807    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.691122    4.449328   20.871314    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.967875    3.182751    8.387078    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.286372    0.822786    8.250544    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.424389    6.843832   20.996498    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.166266    1.858579   20.880528    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.516851    5.704120    8.341685    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.787982    5.544261    8.195518    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.819759    2.029925   21.090584    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.772973    3.112032   24.113850    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.758645    4.448043    4.780278    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:40:48 -4599.720871  -1.58
iter:   2 13:41:52 -4599.440871  -2.63  -2.20
iter:   3 13:42:55 -4599.112543  -3.07  -2.26
iter:   4 13:43:55 -4598.700099  -2.98  -2.36
iter:   5 13:45:03 -4598.663741  -3.18  -2.69
iter:   6 13:46:02 -4598.650273c -3.21  -2.85
iter:   7 13:47:07 -4598.647463c -4.35  -3.01
iter:   8 13:48:04 -4598.624247c -4.40  -3.12
iter:   9 13:49:01 -4598.613676c -4.12  -3.25
iter:  10 13:50:00 -4598.613025c -5.19  -3.43
iter:  11 13:51:01 -4598.612437c -5.11  -3.52
iter:  12 13:52:11 -4598.612380c -5.69  -3.73
iter:  13 13:53:14 -4598.611912c -5.67  -3.90
iter:  14 13:54:12 -4598.611876c -5.97  -4.03c
iter:  15 13:55:10 -4598.611864c -6.54  -4.12c
iter:  16 13:56:09 -4598.611869c -6.96  -4.26c
iter:  17 13:57:06 -4598.611830c -6.32  -4.26c
iter:  18 13:58:23 -4598.611821c -7.49c -4.52c

Converged after 18 iterations.

Dipole moment: (-44.363117, -33.039985, 0.049587) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +539.035005
Potential:     -562.286758
External:        +0.000000
XC:            -4574.303033
Entropy (-ST):   -0.547038
Local:           -0.783516
--------------------------
Free energy:   -4598.885340
Extrapolated:  -4598.611821

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.16821    1.93938
  0   345     -0.06732    1.84208
  0   346      0.00042    1.71121
  0   347      0.19352    0.92423

  1   344      0.03412    1.61758
  1   345      0.10133    1.36707
  1   346      0.14260    1.17681
  1   347      0.31258    0.41424


Fermi level: 0.17834

No gap

Forces in eV/Ang:
  0 Cu    0.04653   -0.03690   -0.07747
  1 Cu    0.03317   -0.01675    0.02536
  2 Cu   -0.11012   -0.01898   -0.08973
  3 Cu    0.01085   -0.05555   -0.05475
  4 Cu    0.03002    0.03688   -0.05938
  5 Cu   -0.04110    0.02156    0.00510
  6 Cu    0.01527   -0.02932   -0.04872
  7 Cu    0.01652    0.05126   -0.04751
  8 Cu   -0.01104   -0.04065    0.12647
  9 Cu    0.07417   -0.00669    0.09924
 10 Cu    0.00582   -0.00678   -0.00021
 11 Cu    0.01737    0.02910   -0.04669
 12 Cu    0.04949   -0.00095   -0.01310
 13 Cu   -0.04546   -0.03658   -0.02420
 14 Cu    0.02685   -0.03546   -0.01089
 15 Cu    0.00446   -0.04432   -0.04006
 16 Cu   -0.04082   -0.03493    0.03523
 17 Cu   -0.00258    0.05042    0.01883
 18 Cu   -0.02767    0.12785    0.02198
 19 Cu   -0.17844    0.04576   -0.00559
 20 Cu   -0.02777    0.02888   -0.04930
 21 Cu   -0.00426    0.02825    0.01762
 22 Cu   -0.04115   -0.00493    0.03151
 23 Cu    0.01502    0.02996    0.05665
 24 Cu   -0.03609   -0.03809   -0.05009
 25 Cu   -0.03114    0.00408    0.07381
 26 Cu    0.06081    0.07062    0.08451
 27 Cu    0.01093   -0.00912    0.03942
 28 Cu    0.18510   -0.01115    0.03324
 29 Cu    0.02912    0.03254   -0.22848
 30 Cu   -0.01836    0.04686    0.17125
 31 Cu   -0.04095   -0.10833    0.03948
 32 Cu    0.08168    0.04138   -0.04261
 33 Cu   -0.09960   -0.09183   -0.10627
 34 Cu    0.02862   -0.00962   -0.07490
 35 Cu   -0.02869    0.02434    0.04300
 36 Cu   -0.03471   -0.00784   -0.00175
 37 Cu    0.02147    0.01673   -0.04253
 38 Cu   -0.00241    0.00728    0.00739
 39 Cu    0.03251    0.03260    0.03209
 40 Cu   -0.04651   -0.00784   -0.04334
 41 Cu    0.04504   -0.16273   -0.04257
 42 Cu   -0.01137   -0.03662    0.04801
 43 Cu    0.02036   -0.02002    0.01808
 44 Cu   -0.00895    0.04909    0.07767
 45 Cu   -0.01190    0.00027    0.01693
 46 Cu   -0.03674   -0.03235    0.06391
 47 Cu   -0.02767    0.05062    0.03240
 48 Cu   -0.03720    0.02833   -0.10701
 49 Cu    0.03856    0.00483   -0.05827
 50 Cu   -0.08009   -0.02736    0.04694
 51 Cu    0.02683    0.06791   -0.08134
 52 Cu    0.04724   -0.00720    0.00083
 53 Cu    0.06077    0.01376    0.03371
 54 Cl   -0.01413    0.69093   -0.31854
 55 Cl    0.13016   -0.60600    0.39235
 56 Cl    0.13274   -0.06681    0.09711
 57 Cl   -0.12023    0.04004   -0.06827
 58 Cl    0.13033   -0.07303    0.10261
 59 Cl   -0.09724   -0.01110   -0.08954
 60 Cl    0.19242   -0.03502    0.03839
 61 Cl   -0.18138   -0.01086   -0.06234
 62 Cl   -0.06636   -0.03661    0.11795
 63 Cl    0.04600    0.05570   -0.07699
 64 Cl   -0.00855    0.03060    0.05837
 65 Cl    0.00744    0.05537   -0.11797
 66 Cl    0.01132   -0.57693    0.54035
 67 Cl   -0.10773    0.53871   -0.45026

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                                       
                       Cl              
                       Cl              
                             Cl        
              Cl                       
            Cu   Clu    Cu             
                         Cl            
          Cl    Cu    Cu    Cu         
              CCu    Cu    Cu          
        Cu           Cu                
            Cu    CCu   CCu            
                Cu    Cu    Cu         
          Cu     Cu    Cu              
         Cu   CCu   CCu    Cu          
                                       
            CCu   CCu    Cu            
          Cu    Cu    CCu    Cu        
                           Cl          
         Cu   CCu    Cu    Cu          
            Cu     Cu    Cu            
                       Cl              
                                       
        Cl                             
              Cl                       
              Cl                       
                                       
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.866544    1.836774    9.964167    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.592952    0.529197   11.848227    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.202907    0.512492   11.874700    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.893787    1.857105   13.744153    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.557551    0.531136   15.552870    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.204947    0.518348   15.542516    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.842601    1.839257   17.377369    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.539875    0.522310   19.195389    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.148357    0.587414   19.264848    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.640389    3.170284   11.811609    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.547840    3.156983   15.571469    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.458771    3.142612   19.242852    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.105711    1.865770   10.065972    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.856593    0.518173   11.885521    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.150085    1.851699   13.699243    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.800001    0.558167   15.535418    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.060601    1.846327   17.407496    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.767210    0.476016   19.281919    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.499940    1.823611   10.043421    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.607805    4.395751   10.063232    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.182313    3.150494   11.831581    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.845219    3.137851   11.875554    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.504964    1.842668   13.684274    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.502848    4.448740   13.681319    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.209239    3.162677   15.567902    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.805965    3.149908   15.512628    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.471401    1.834168   17.407030    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.520947    4.446077   17.452029    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.072577    3.190480   19.198171    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.624375    3.163103   19.488890    ( 0.0000,  0.0000,  0.0000)
  30 Cu     2.043206    4.433353    9.828418    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.944520    7.148417    9.918968    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.639025    5.770091   11.833702    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.234325    5.785125   11.849221    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.898028    4.466048   13.742605    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.910237    7.055500   13.725066    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.556515    5.762390   15.561924    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.210379    5.755928   15.575195    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.857172    4.463150   17.379683    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.853849    7.081024   17.358999    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.586019    5.752319   19.187591    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.189710    5.773819   19.219310    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.226544    4.469549   10.005148    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.164183    7.075095   10.038600    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.860496    5.765963   11.863936    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.157829    4.460010   13.681077    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.153998    7.071187   13.704429    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.815198    5.744546   15.520959    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.044562    4.440451   17.457873    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.098543    7.078539   17.407321    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.832897    5.771588   19.332410    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.553462    7.012176    9.973430    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.505745    7.083926   13.715087    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.508240    7.079585   17.388825    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.710158    4.513331   22.737963    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.093010    3.051296    6.101869    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.458200   -0.792372   20.959355    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.228360    8.405215    8.286944    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.696039    4.459167   20.878301    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.965715    3.174565    8.380442    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.293848    0.827500    8.250815    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.418504    6.841278   20.997382    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.156052    1.842692   20.889107    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.532506    5.719312    8.332298    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.789085    5.545626    8.215432    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.805330    2.028030   21.071105    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.750702    3.085188   24.152798    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.778667    4.464625    4.743830    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:00:01 -4598.736750  -2.53
iter:   2 14:01:13 -4598.696283  -3.76  -2.73
iter:   3 14:02:22 -4598.696499c -4.05  -2.81
iter:   4 14:03:29 -4598.651256c -3.68  -2.83
iter:   5 14:04:27 -4598.641169c -4.60  -3.15
iter:   6 14:05:26 -4598.638695c -4.22  -3.34
iter:   7 14:06:25 -4598.639455c -5.24  -3.53
iter:   8 14:07:23 -4598.636373c -4.73  -3.61
iter:   9 14:08:20 -4598.636110c -5.87  -3.87
iter:  10 14:09:18 -4598.636345c -5.70  -4.04c
iter:  11 14:10:43 -4598.636328c -6.54  -4.17c
iter:  12 14:11:56 -4598.636196c -7.07  -4.15c
iter:  13 14:12:57 -4598.636055c -6.12  -4.34c
iter:  14 14:13:53 -4598.636058c -6.92  -4.50c
iter:  15 14:14:52 -4598.636055c -7.71c -4.64c

Converged after 15 iterations.

Dipole moment: (-45.038908, -32.883550, 0.037076) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +537.918623
Potential:     -561.489325
External:        +0.000000
XC:            -4573.994677
Entropy (-ST):   -0.546778
Local:           -0.797288
--------------------------
Free energy:   -4598.909443
Extrapolated:  -4598.636055

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.15817    1.93738
  0   345     -0.05896    1.83965
  0   346      0.00504    1.71628
  0   347      0.19735    0.93846

  1   344      0.04439    1.60638
  1   345      0.10890    1.36326
  1   346      0.14586    1.19338
  1   347      0.31611    0.42472


Fermi level: 0.18503

No gap

Forces in eV/Ang:
  0 Cu    0.07348   -0.01423   -0.04202
  1 Cu    0.03423   -0.02009    0.03766
  2 Cu   -0.08134    0.00808   -0.09194
  3 Cu    0.00743   -0.03244   -0.07769
  4 Cu    0.04508    0.02246   -0.03600
  5 Cu   -0.05270    0.02289    0.01172
  6 Cu   -0.00359   -0.02324   -0.02774
  7 Cu    0.01887    0.05915   -0.02387
  8 Cu   -0.01097   -0.03137    0.12467
  9 Cu    0.06481   -0.01219    0.10007
 10 Cu    0.02414    0.00628   -0.00404
 11 Cu    0.04304    0.01736   -0.03843
 12 Cu    0.01777    0.01527    0.03423
 13 Cu   -0.04206   -0.00659   -0.04506
 14 Cu    0.00639   -0.02297   -0.01958
 15 Cu    0.01321   -0.03631   -0.02499
 16 Cu   -0.03286   -0.02646    0.03924
 17 Cu    0.00975    0.04621    0.00208
 18 Cu   -0.03432    0.09311    0.02121
 19 Cu   -0.08688    0.05073    0.01229
 20 Cu   -0.02883    0.00778   -0.07594
 21 Cu   -0.00313    0.00165    0.03100
 22 Cu   -0.05265   -0.00144    0.02766
 23 Cu    0.03103    0.03232    0.03833
 24 Cu   -0.04764   -0.04716   -0.03050
 25 Cu   -0.01745    0.01191    0.08548
 26 Cu    0.04766    0.05520    0.04651
 27 Cu    0.00508    0.00923    0.05500
 28 Cu    0.09962   -0.00387    0.03260
 29 Cu    0.07113    0.02986   -0.26718
 30 Cu   -0.07090    0.03090    0.21245
 31 Cu   -0.04929   -0.09907    0.05340
 32 Cu    0.07579    0.02473   -0.02516
 33 Cu   -0.06869   -0.07296   -0.06143
 34 Cu    0.01637   -0.01695   -0.09231
 35 Cu   -0.03405    0.01242    0.01993
 36 Cu   -0.01324   -0.00377    0.01107
 37 Cu    0.03405    0.01130   -0.03474
 38 Cu   -0.01305    0.01366   -0.01107
 39 Cu    0.02774    0.00713    0.05151
 40 Cu   -0.01516   -0.01913   -0.04550
 41 Cu    0.04253   -0.12619   -0.02797
 42 Cu   -0.03106   -0.02217    0.05652
 43 Cu    0.00987   -0.02441    0.00123
 44 Cu   -0.00320    0.02118    0.05310
 45 Cu   -0.03612   -0.01752    0.01203
 46 Cu   -0.05115   -0.01355    0.03748
 47 Cu   -0.02643    0.04263    0.05003
 48 Cu   -0.01980    0.02357   -0.11034
 49 Cu    0.02012    0.00306   -0.04246
 50 Cu   -0.08852   -0.02316   -0.01957
 51 Cu    0.03569    0.05209   -0.08377
 52 Cu    0.04585   -0.01277   -0.01415
 53 Cu    0.04466    0.00496    0.05557
 54 Cl    0.01748    0.23525    0.09173
 55 Cl    0.08911   -0.48804    0.30400
 56 Cl    0.09762   -0.04958    0.07751
 57 Cl   -0.07893    0.01834   -0.06953
 58 Cl    0.10707   -0.08979    0.05161
 59 Cl   -0.08944    0.02181   -0.07114
 60 Cl    0.16733   -0.04185   -0.01090
 61 Cl   -0.15701   -0.01034   -0.03743
 62 Cl   -0.02533   -0.03104    0.07977
 63 Cl   -0.02089    0.05054   -0.06132
 64 Cl   -0.00777    0.02982   -0.00866
 65 Cl    0.04267    0.04495   -0.06301
 66 Cl   -0.01487   -0.13847    0.08469
 67 Cl   -0.07929    0.43414   -0.33932

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                                       
                      Cl               
                        Cl             
                             Cl        
              Cl                       
            Cu    Cl    Cu             
                         Cl            
          Cl    Cu    Cu    Cu         
              CCu    Cu    Cu          
        Cu           Cu                
            Cu    CCu   CCu            
          Cu    CCu   Cu    Cu         
                       Cu              
         Cu   CCu   CCu    Cu          
            Cu    Cu     Cu            
             Cu    Cu    Cu            
          Cu    Cu    CCu   Cu         
                     Cu    Cu          
         Cu   CCu    Cu                
            Cu     Cu    Cu            
                       Cl              
                                       
        Cl                             
              Cl                       
              Cl                       
                                       
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.871531    1.838125    9.976295    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.596882    0.527028   11.858264    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.206214    0.513497   11.861948    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.890483    1.859839   13.736751    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.559253    0.525801   15.554241    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.191537    0.518165   15.546281    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.830821    1.837304   17.378901    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.545852    0.532751   19.211979    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.158229    0.599208   19.281441    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.638348    3.164956   11.828650    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.552871    3.160977   15.570935    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.461824    3.143808   19.225095    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.094207    1.872545   10.072156    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.854217    0.521860   11.874277    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.140785    1.848451   13.702517    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.799696    0.559898   15.537844    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.054909    1.841859   17.410366    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.769524    0.475164   19.280414    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.484176    1.817342   10.029905    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.624709    4.399786   10.073425    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.176292    3.146727   11.817569    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.836605    3.122760   11.887058    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.489655    1.843524   13.691418    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.508083    4.450540   13.678922    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.203436    3.158721   15.574680    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.806578    3.156719   15.523328    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.464531    1.836211   17.401634    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.522950    4.450852   17.464694    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.057122    3.193286   19.198245    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.629108    3.163966   19.461947    ( 0.0000,  0.0000,  0.0000)
  30 Cu     2.035506    4.434765    9.851868    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.942979    7.146629    9.917112    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.651698    5.772119   11.838193    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.243255    5.785271   11.854812    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.899397    4.461364   13.733528    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.909597    7.052051   13.723526    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.565174    5.767733   15.561635    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.224907    5.754755   15.573626    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.859478    4.472187   17.373359    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.854878    7.075909   17.371842    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.596089    5.746703   19.191603    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.202555    5.776082   19.229507    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.225443    4.465989   10.031267    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.159794    7.066845   10.025427    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.867582    5.762767   11.867092    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.150646    4.456090   13.681494    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.151697    7.077226   13.702882    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.817651    5.746655   15.529301    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.052644    4.443223   17.443653    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.096681    7.080942   17.402704    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.832378    5.777744   19.297219    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.550997    7.005241    9.958224    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.516164    7.083959   13.711922    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.502642    7.086370   17.404154    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.752722    4.530897   22.920782    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.066927    3.010118    5.938421    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.471325   -0.795291   20.982837    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.227826    8.396101    8.264789    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.710397    4.429327   20.873089    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.947753    3.201494    8.387041    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.288853    0.848256    8.234136    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.426686    6.821699   21.010198    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.176056    1.866633   20.891735    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.500356    5.696389    8.332241    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.705699    5.525716    8.214785    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.901937    2.053200   21.074429    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.704370    2.935751   24.180137    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.801007    4.639141    4.648725    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:16:26 -4600.669242  -1.66
iter:   2 14:17:22 -4600.405691  -2.33  -2.10
iter:   3 14:18:24 -4600.061186  -2.48  -2.13
iter:   4 14:19:22 -4598.900823  -3.09  -2.18
iter:   5 14:20:22 -4598.745119  -3.68  -2.56
iter:   6 14:21:15 -4598.686554c -3.39  -2.73
iter:   7 14:22:15 -4598.699227c -3.62  -2.92
iter:   8 14:23:36 -4598.668714c -3.87  -2.92
iter:   9 14:24:46 -4598.665132c -5.07  -3.29
iter:  10 14:25:41 -4598.662869c -4.21  -3.36
iter:  11 14:26:53 -4598.660060c -5.00  -3.35
iter:  12 14:27:52 -4598.660259c -5.49  -3.58
iter:  13 14:28:52 -4598.657444c -4.76  -3.61
iter:  14 14:29:52 -4598.657530c -5.67  -3.97
iter:  15 14:30:59 -4598.657449c -6.44  -4.18c
iter:  16 14:31:54 -4598.657424c -6.92  -4.28c
iter:  17 14:32:53 -4598.657396c -7.12  -4.36c
iter:  18 14:33:53 -4598.657430c -7.12  -4.42c
iter:  19 14:34:56 -4598.657385c -7.18  -4.42c
iter:  20 14:35:56 -4598.657378c -8.11c -4.85c

Converged after 20 iterations.

Dipole moment: (-44.403586, -32.882643, 0.058142) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +530.392954
Potential:     -555.796830
External:        +0.000000
XC:            -4572.199600
Entropy (-ST):   -0.550086
Local:           -0.778859
--------------------------
Free energy:   -4598.932421
Extrapolated:  -4598.657378

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.20977    1.94083
  0   345     -0.10069    1.83362
  0   346     -0.03983    1.71413
  0   347      0.15255    0.93376

  1   344     -0.00606    1.62105
  1   345      0.07505    1.31056
  1   346      0.10455    1.17192
  1   347      0.27079    0.42328


Fermi level: 0.13928

No gap

Forces in eV/Ang:
  0 Cu   -0.03094   -0.05445   -0.10880
  1 Cu   -0.00207   -0.02323   -0.03111
  2 Cu   -0.08571   -0.02671   -0.06520
  3 Cu    0.00558   -0.06770   -0.02916
  4 Cu    0.00864    0.03494   -0.04992
  5 Cu   -0.00888    0.01959    0.00456
  6 Cu    0.04674   -0.01933   -0.01550
  7 Cu    0.01723    0.00689    0.01478
  8 Cu   -0.02183   -0.04447    0.13385
  9 Cu    0.03278   -0.00965    0.04625
 10 Cu   -0.00682   -0.02454   -0.02519
 11 Cu    0.00138    0.01817   -0.01415
 12 Cu    0.08865   -0.04250   -0.05118
 13 Cu   -0.05453   -0.05307   -0.00292
 14 Cu    0.02180   -0.03339    0.00958
 15 Cu   -0.00223   -0.04546   -0.02673
 16 Cu   -0.02198   -0.02340    0.01470
 17 Cu    0.00598    0.02966    0.04631
 18 Cu    0.01709    0.10492   -0.01116
 19 Cu   -0.18024    0.07306   -0.06886
 20 Cu    0.01970    0.02488    0.01175
 21 Cu   -0.01037    0.04638   -0.00258
 22 Cu   -0.01013   -0.00526    0.02327
 23 Cu   -0.00310    0.00247    0.06804
 24 Cu   -0.02495   -0.00828   -0.06114
 25 Cu   -0.04458   -0.02357    0.04077
 26 Cu    0.03414    0.04216    0.07970
 27 Cu   -0.01565   -0.01061   -0.03689
 28 Cu    0.17872   -0.05682    0.06841
 29 Cu    0.06759    0.01598   -0.20930
 30 Cu   -0.04837    0.04207    0.14674
 31 Cu   -0.02646   -0.05940    0.01749
 32 Cu    0.02480    0.03556   -0.03385
 33 Cu   -0.05993   -0.06459   -0.09394
 34 Cu    0.03909    0.01034   -0.03085
 35 Cu   -0.01381    0.03493    0.03461
 36 Cu   -0.03138   -0.01050   -0.02730
 37 Cu   -0.01356    0.01535   -0.03585
 38 Cu    0.01166   -0.01283    0.01466
 39 Cu    0.05052    0.04839    0.01315
 40 Cu   -0.06490    0.01317   -0.01689
 41 Cu    0.01699   -0.08745    0.01733
 42 Cu   -0.00202   -0.02381    0.02052
 43 Cu    0.02399   -0.01408    0.00214
 44 Cu   -0.01423    0.06416    0.04201
 45 Cu    0.00885    0.01753    0.04165
 46 Cu   -0.02286   -0.03293    0.04988
 47 Cu   -0.01944    0.06050    0.01553
 48 Cu   -0.01818    0.02001   -0.07237
 49 Cu    0.05108    0.01929   -0.01718
 50 Cu   -0.02846   -0.00455    0.10020
 51 Cu    0.02064    0.06349   -0.08755
 52 Cu    0.01562   -0.00544    0.00208
 53 Cu    0.05417    0.01106    0.01839
 54 Cl    0.02099   -0.12905    0.29506
 55 Cl   -0.14571    0.80857   -0.70388
 56 Cl    0.07254   -0.03021   -0.00095
 57 Cl   -0.08986    0.02570   -0.03223
 58 Cl    0.11648   -0.03959    0.07219
 59 Cl   -0.09414   -0.03714   -0.05226
 60 Cl    0.15460   -0.02707    0.09930
 61 Cl   -0.15406   -0.01271   -0.08743
 62 Cl    0.02099   -0.06229    0.06224
 63 Cl   -0.04792    0.08176   -0.04709
 64 Cl    0.09644    0.00959    0.10283
 65 Cl   -0.07329    0.06253   -0.17707
 66 Cl   -0.00057    0.19946   -0.13011
 67 Cl    0.14776   -0.83352    0.69967

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                                       
                       Cl              
                       Cl              
                             Cl        
              Cl                       
            Cu   Clu    Cu             
                         Cl            
          Cl    Cu    Cu    Cu         
              CCu    Cu    Cu          
        Cu           Cu                
            Cu    CCu   CCu            
          Cu    CCu   Cu    Cu         
                       Cu              
         Cu   CCu   CCu    Cu          
                  Cu     Cu            
            CCu    Cu    Cu            
          Cu    Cu    CCu   Cu         
                           Cl          
         Cu   CCu    Cu    Cu          
            Cu     Cu    Cu            
                       Cl              
                                       
        Cl                             
              Cl                       
              Cl                       
                                       
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.869370    1.837539    9.971041    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.595179    0.527968   11.853915    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.204781    0.513061   11.867473    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.891915    1.858654   13.739958    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.558516    0.528113   15.553647    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.197347    0.518245   15.544650    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.835925    1.838150   17.378237    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.543262    0.528227   19.204791    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.153952    0.594098   19.274252    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.639232    3.167264   11.821267    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.550691    3.159246   15.571166    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.460501    3.143290   19.232789    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.099192    1.869609   10.069477    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.855247    0.520263   11.879149    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.144815    1.849858   13.701099    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.799828    0.559148   15.536793    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.057375    1.843795   17.409123    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.768521    0.475533   19.281066    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.491006    1.820058   10.035761    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.617385    4.398038   10.069009    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.178901    3.148360   11.823640    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.840337    3.129299   11.882074    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.496288    1.843153   13.688323    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.505815    4.449760   13.679961    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.205951    3.160435   15.571743    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.806312    3.153768   15.518692    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.467508    1.835326   17.403972    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.522082    4.448783   17.459206    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.063818    3.192070   19.198213    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.627057    3.163592   19.473621    ( 0.0000,  0.0000,  0.0000)
  30 Cu     2.038842    4.434153    9.841708    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.943647    7.147403    9.917916    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.646207    5.771240   11.836247    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.239386    5.785208   11.852390    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.898804    4.463393   13.737461    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.909874    7.053545   13.724193    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.561422    5.765418   15.561760    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.218613    5.755263   15.574306    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.858479    4.468271   17.376099    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.854432    7.078125   17.366278    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.591726    5.749137   19.189864    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.196990    5.775102   19.225089    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.225920    4.467532   10.019950    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.161696    7.070419   10.031135    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.864512    5.764152   11.865725    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.153758    4.457789   13.681314    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.152694    7.074609   13.703552    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.816589    5.745741   15.525687    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.049142    4.442022   17.449814    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.097488    7.079901   17.404704    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.832603    5.775077   19.312466    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.552065    7.008245    9.964812    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.511650    7.083945   13.713293    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.505068    7.083430   17.397512    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.734280    4.523286   22.841570    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.078229    3.027959    6.009240    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.465638   -0.794026   20.972663    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.228058    8.400050    8.274388    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.704176    4.442256   20.875347    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.955536    3.189826    8.384182    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.291017    0.839263    8.241363    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.423141    6.830182   21.004645    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.167389    1.856260   20.890597    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.514286    5.706321    8.332266    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.741829    5.534343    8.215065    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.860079    2.042294   21.072989    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.724445    3.000499   24.168291    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.791328    4.563526    4.689932    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:37:28 -4598.893150  -2.49
iter:   2 14:38:28 -4598.832438  -3.40  -2.61
iter:   3 14:39:27 -4598.787835c -3.80  -2.68
iter:   4 14:40:45 -4598.708444c -3.86  -2.76
iter:   5 14:41:45 -4598.692811c -4.00  -3.06
iter:   6 14:42:47 -4598.693130c -3.98  -3.20
iter:   7 14:43:46 -4598.689471c -5.22  -3.41
iter:   8 14:44:41 -4598.685544c -4.54  -3.50
iter:   9 14:45:40 -4598.686407c -5.05  -3.64
iter:  10 14:46:40 -4598.685034c -5.77  -3.77
iter:  11 14:47:40 -4598.684714c -6.24  -3.94
iter:  12 14:48:35 -4598.684456c -5.60  -4.05c
iter:  13 14:49:34 -4598.684457c -6.87  -4.24c
iter:  14 14:50:34 -4598.684464c -6.39  -4.30c
iter:  15 14:51:34 -4598.684444c -7.15  -4.56c
iter:  16 14:52:35 -4598.684469c -6.64  -4.64c
iter:  17 14:53:29 -4598.684468c -7.91c -4.82c

Converged after 17 iterations.

Dipole moment: (-44.757621, -32.882756, 0.044216) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +533.608399
Potential:     -558.250442
External:        +0.000000
XC:            -4573.000539
Entropy (-ST):   -0.547998
Local:           -0.767887
--------------------------
Free energy:   -4598.958467
Extrapolated:  -4598.684468

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.18540    1.93942
  0   345     -0.08064    1.83647
  0   346     -0.01840    1.71538
  0   347      0.17392    0.93661

  1   344      0.01784    1.61498
  1   345      0.09214    1.33229
  1   346      0.12416    1.18320
  1   347      0.29279    0.42306


Fermi level: 0.16122

No gap

Forces in eV/Ang:
  0 Cu    0.01659   -0.03599   -0.07862
  1 Cu    0.01464   -0.02166    0.00014
  2 Cu   -0.08457   -0.01134   -0.07650
  3 Cu    0.00636   -0.05196   -0.05141
  4 Cu    0.02586    0.02986   -0.04218
  5 Cu   -0.02832    0.02054    0.00967
  6 Cu    0.02477   -0.02072   -0.01972
  7 Cu    0.01785    0.02949   -0.00282
  8 Cu   -0.01917   -0.03807    0.12863
  9 Cu    0.04794   -0.01030    0.07166
 10 Cu    0.00602   -0.01101   -0.01385
 11 Cu    0.02057    0.01737   -0.02510
 12 Cu    0.05699   -0.01752   -0.01350
 13 Cu   -0.04955   -0.03210   -0.02138
 14 Cu    0.01634   -0.02790   -0.00360
 15 Cu    0.00379   -0.04129   -0.02413
 16 Cu   -0.02639   -0.02401    0.02607
 17 Cu    0.00911    0.03691    0.02650
 18 Cu   -0.00571    0.10051    0.00323
 19 Cu   -0.13838    0.06405   -0.03459
 20 Cu   -0.00229    0.01730   -0.02559
 21 Cu   -0.00699    0.02736    0.01146
 22 Cu   -0.02945   -0.00329    0.02447
 23 Cu    0.01129    0.01541    0.05492
 24 Cu   -0.03452   -0.02497   -0.04619
 25 Cu   -0.03256   -0.00704    0.06266
 26 Cu    0.03959    0.04829    0.06508
 27 Cu   -0.00517   -0.00119    0.00277
 28 Cu    0.14166   -0.03350    0.05262
 29 Cu    0.06863    0.02229   -0.23596
 30 Cu   -0.05707    0.03641    0.17586
 31 Cu   -0.03774   -0.07656    0.03311
 32 Cu    0.04707    0.03022   -0.03025
 33 Cu   -0.06367   -0.06872   -0.07876
 34 Cu    0.02905   -0.00235   -0.05844
 35 Cu   -0.02176    0.02464    0.02786
 36 Cu   -0.02468   -0.00871   -0.00839
 37 Cu    0.00810    0.01351   -0.03331
 38 Cu    0.00064   -0.00169    0.00485
 39 Cu    0.04115    0.02991    0.03091
 40 Cu   -0.04220   -0.00107   -0.03062
 41 Cu    0.02768   -0.10447   -0.00330
 42 Cu   -0.01566   -0.02257    0.03589
 43 Cu    0.01831   -0.01896    0.00234
 44 Cu   -0.00931    0.04509    0.04631
 45 Cu   -0.00994    0.00233    0.02872
 46 Cu   -0.03620   -0.02500    0.04455
 47 Cu   -0.02270    0.05252    0.03324
 48 Cu   -0.01976    0.02158   -0.09005
 49 Cu    0.03649    0.01113   -0.02858
 50 Cu   -0.05625   -0.01359    0.04500
 51 Cu    0.02885    0.05732   -0.08511
 52 Cu    0.02874   -0.00834   -0.00485
 53 Cu    0.05108    0.00770    0.03464
 54 Cl    0.02783    0.06716    0.20605
 55 Cl   -0.07243    0.29245   -0.37485
 56 Cl    0.08262   -0.03848    0.03971
 57 Cl   -0.08511    0.02372   -0.05914
 58 Cl    0.11147   -0.06230    0.06835
 59 Cl   -0.09188   -0.01072   -0.06840
 60 Cl    0.15900   -0.03300    0.04216
 61 Cl   -0.15500   -0.01322   -0.05921
 62 Cl   -0.00119   -0.04797    0.07601
 63 Cl   -0.03545    0.06859   -0.06145
 64 Cl    0.05313    0.01658    0.04499
 65 Cl   -0.02240    0.05585   -0.11734
 66 Cl   -0.01400    0.01798   -0.01790
 67 Cl    0.07937   -0.33268    0.33835

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                                       
                      Cl               
                        Cl             
                             Cl        
              Cl                       
            Cu    Cl    Cu             
                         Cl            
          Cl    Cu    Cu    Cu         
              CCu   Cu     Cu          
        Cu           Cu                
            Cu    CCu   CCu            
          Cu    CCu   Cu    Cu         
                       Cu              
         Cu   CCu   CCu    Cu          
            Cu    Cu     Cu            
             Cu    Cu    Cu            
          Cu    Cu    CCu    Cu        
                     Cu    Cu          
         Cu   CCu    Cu                
           ClCu    Cu    Cu            
                       Cl              
                                       
        Cl                             
              Cl                       
              Cl                       
                                       
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.888561    1.847411    9.966363    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.604090    0.525593   11.859349    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.203905    0.517999   11.851282    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.893767    1.852836   13.727994    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.561379    0.521442   15.551744    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.185263    0.521116   15.550266    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.823500    1.834929   17.380109    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.545327    0.530791   19.219578    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.158781    0.596099   19.288329    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.648679    3.163092   11.835521    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.551449    3.158342   15.567229    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.465957    3.141168   19.234779    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.107131    1.878279   10.064888    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.857016    0.520306   11.867133    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.144013    1.843959   13.703119    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.800453    0.559827   15.537756    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.050786    1.838745   17.418043    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.769098    0.477873   19.287044    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.497598    1.835513   10.036462    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.608317    4.410814   10.069081    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.179923    3.154808   11.811321    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.846101    3.125390   11.891509    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.486709    1.848889   13.693067    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.512225    4.457176   13.683459    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.197196    3.151509   15.574158    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.802863    3.160523   15.532560    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.464410    1.838008   17.407573    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.518549    4.443965   17.468215    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.073407    3.186720   19.205324    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.640845    3.158161   19.445514    ( 0.0000,  0.0000,  0.0000)
  30 Cu     2.024423    4.448308    9.862896    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.942772    7.138465    9.911543    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.661609    5.774067   11.832219    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.241646    5.782725   11.847683    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.903969    4.458199   13.727651    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.906598    7.050847   13.725814    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.560791    5.770316   15.562617    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.226071    5.750331   15.575365    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.846602    4.469196   17.373032    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.851821    7.076152   17.380614    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.582647    5.740546   19.197258    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.190012    5.754835   19.218454    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.222723    4.467168   10.024576    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.163620    7.070392   10.019824    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.874107    5.765494   11.871023    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.150964    4.458699   13.687486    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.148909    7.081519   13.705772    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.813080    5.755456   15.539165    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.047276    4.444557   17.437182    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.095036    7.082764   17.400231    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.813647    5.767344   19.296298    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.556501    7.012117    9.956414    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.521654    7.081780   13.709307    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.501433    7.085707   17.412384    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.776241    4.523339   23.037118    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.051197    3.043094    5.812159    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.516128   -0.831936   20.966884    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.192613    8.425913    8.275730    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.723508    4.421344   20.884348    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.933411    3.203107    8.377053    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.306970    0.860574    8.235137    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.408740    6.806306   21.007750    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.187838    1.848657   20.915071    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.481189    5.717399    8.309973    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.699033    5.527141    8.216169    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.917682    2.062832   21.066864    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.671624    2.905478   24.261229    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.820112    4.641014    4.570063    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:54:57 -4599.240922  -1.85
iter:   2 14:55:55 -4599.107799  -3.02  -2.41
iter:   3 14:56:55 -4599.178466c -3.26  -2.49
iter:   4 14:58:06 -4598.809977  -2.96  -2.42
iter:   5 14:59:45 -4598.771781  -4.08  -2.91
iter:   6 15:00:52 -4598.771684c -3.65  -3.03
iter:   7 15:01:52 -4598.785693c -4.23  -3.20
iter:   8 15:02:48 -4598.767088c -4.55  -3.23
iter:   9 15:03:58 -4598.758572c -4.66  -3.31
iter:  10 15:04:55 -4598.754211c -4.47  -3.45
iter:  11 15:05:52 -4598.754221c -5.69  -3.79
iter:  12 15:06:49 -4598.754087c -5.12  -3.85
iter:  13 15:07:46 -4598.753867c -6.45  -4.06c
iter:  14 15:08:43 -4598.753731c -6.22  -4.23c
iter:  15 15:09:42 -4598.753723c -6.99  -4.34c
iter:  16 15:10:44 -4598.753699c -7.27  -4.37c
iter:  17 15:11:48 -4598.753733c -6.87  -4.50c
iter:  18 15:12:57 -4598.753741c -7.30  -4.53c
iter:  19 15:14:05 -4598.753705c -6.97  -4.66c
iter:  20 15:15:13 -4598.753700c -7.41c -4.85c

Converged after 20 iterations.

Dipole moment: (-46.149408, -32.577265, 0.024723) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +530.888528
Potential:     -556.183995
External:        +0.000000
XC:            -4572.395982
Entropy (-ST):   -0.548691
Local:           -0.787905
--------------------------
Free energy:   -4599.028045
Extrapolated:  -4598.753700

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.20517    1.94135
  0   345     -0.09629    1.83530
  0   346     -0.03782    1.72259
  0   347      0.16265    0.91094

  1   344     -0.00203    1.62556
  1   345      0.08086    1.30919
  1   346      0.10943    1.17497
  1   347      0.28356    0.39956


Fermi level: 0.14479

No gap

Forces in eV/Ang:
  0 Cu   -0.06623   -0.04555   -0.09437
  1 Cu   -0.04092   -0.02379   -0.06551
  2 Cu   -0.03193   -0.03202   -0.02463
  3 Cu    0.00103   -0.04564    0.00249
  4 Cu   -0.01029    0.03494   -0.02779
  5 Cu    0.01881    0.01679    0.00096
  6 Cu    0.07120   -0.00940    0.01804
  7 Cu    0.01470   -0.02495    0.04580
  8 Cu   -0.02746   -0.05225    0.10801
  9 Cu   -0.02736    0.00308   -0.01551
 10 Cu   -0.00835   -0.03150   -0.02372
 11 Cu   -0.01043    0.01285   -0.01102
 12 Cu    0.07581   -0.05534   -0.02206
 13 Cu   -0.05003   -0.03090    0.01770
 14 Cu   -0.00328   -0.01466    0.01008
 15 Cu   -0.00959   -0.02811   -0.01575
 16 Cu    0.00724   -0.00951   -0.00237
 17 Cu    0.01244   -0.00061    0.05897
 18 Cu    0.03591    0.04376   -0.03835
 19 Cu   -0.07181    0.04684   -0.02235
 20 Cu    0.03750   -0.00051    0.06601
 21 Cu   -0.03328    0.06199   -0.04658
 22 Cu    0.01855   -0.01981    0.00068
 23 Cu   -0.01048   -0.02300    0.05321
 24 Cu   -0.01611    0.02102   -0.05142
 25 Cu   -0.03735   -0.04738   -0.00832
 26 Cu    0.01400    0.00383    0.05080
 27 Cu   -0.02634    0.00678   -0.09852
 28 Cu    0.07075   -0.03816   -0.00990
 29 Cu    0.10603   -0.00429   -0.16914
 30 Cu   -0.07086    0.02689    0.10759
 31 Cu   -0.01256   -0.00113    0.00663
 32 Cu   -0.04099    0.02289   -0.01315
 33 Cu   -0.02221   -0.02078   -0.04866
 34 Cu    0.02782    0.02733    0.01279
 35 Cu    0.00760    0.02697    0.01857
 36 Cu   -0.00339   -0.02337   -0.03361
 37 Cu   -0.04199    0.02493   -0.02049
 38 Cu    0.05058   -0.03468    0.03687
 39 Cu    0.05355    0.03768   -0.01150
 40 Cu   -0.04815    0.01437   -0.01944
 41 Cu   -0.01050   -0.00023    0.06002
 42 Cu   -0.00224   -0.01545    0.02093
 43 Cu    0.01592    0.00551   -0.01416
 44 Cu   -0.02793    0.05481   -0.00597
 45 Cu    0.01782    0.01738    0.03186
 46 Cu   -0.00646   -0.02750    0.02689
 47 Cu   -0.01032    0.03437   -0.01388
 48 Cu    0.01280    0.00117   -0.01384
 49 Cu    0.05379    0.02294    0.02411
 50 Cu    0.01685    0.00893    0.10009
 51 Cu    0.00846    0.05316   -0.08060
 52 Cu   -0.01545   -0.00312    0.00307
 53 Cu    0.02701    0.01378   -0.00765
 54 Cl    0.01341   -0.13657    0.23850
 55 Cl   -0.05113    0.25520   -0.22503
 56 Cl   -0.02506    0.01177   -0.01868
 57 Cl   -0.01402   -0.00438   -0.01052
 58 Cl    0.06623    0.00404    0.03353
 59 Cl   -0.05320   -0.05243   -0.01145
 60 Cl    0.07210   -0.02586    0.07924
 61 Cl   -0.06797    0.00336   -0.05785
 62 Cl    0.03816   -0.05551    0.01027
 63 Cl   -0.04325    0.06352   -0.00569
 64 Cl    0.04764    0.03242    0.05059
 65 Cl   -0.02354    0.00971   -0.08579
 66 Cl    0.00717    0.16995   -0.11849
 67 Cl    0.04579   -0.24976    0.24915

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                                       
                      ClCl             
                                       
                             Cl        
              Cl                       
            Cu    Cl    Cu             
                         Cl            
          Cl    Cu    CCu   Cu         
              CCu   Cu     Cu          
        Cu           Cu                
            Cu    CCu   CCu            
          Cu    Cu    Cu    Cu         
                       Cu              
        Cu    CCu    Cu    Cu          
            Cu    Cu     Cu            
             Cu    Cu    Cu            
          Cu    Cu    CCu    Cu        
                     Cu    Cu          
         Cu   CCu    Cu                
           ClCu    Cu    Cu            
                       Cl              
                                       
        Cl                             
                                       
              Cl                       
                                       
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.890608    1.848884    9.951124    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.606137    0.519069   11.853699    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.201043    0.521250   11.836378    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.892117    1.841048   13.717742    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.560877    0.521450   15.548593    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.178184    0.525796   15.553949    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.827539    1.830663   17.388033    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.550222    0.529487   19.233826    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.156907    0.586979   19.309410    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.646878    3.160178   11.845863    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.553392    3.152019   15.559039    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.474780    3.142872   19.235247    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.119759    1.874754   10.067083    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.848841    0.515514   11.862143    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.139010    1.839541   13.703367    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.797327    0.554450   15.539063    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.052999    1.834904   17.421092    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.775525    0.481233   19.294930    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.510658    1.849197   10.023437    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.587134    4.423396   10.062343    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.185001    3.154939   11.809078    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.840481    3.132256   11.888802    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.483899    1.848945   13.695887    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.516142    4.459253   13.694666    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.188080    3.147404   15.566112    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.795190    3.157905   15.540595    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.463395    1.840413   17.414910    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.512196    4.445260   17.461960    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.095526    3.181687   19.212224    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.669138    3.156979   19.397385    ( 0.0000,  0.0000,  0.0000)
  30 Cu     2.001287    4.459639    9.895516    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.936108    7.129321    9.913342    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.661140    5.775877   11.830427    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.240906    5.777151   11.839216    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.910986    4.458788   13.721089    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.907305    7.054147   13.724881    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.563198    5.770167   15.559877    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.223970    5.751349   15.573111    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.849986    4.462480   17.377994    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.859517    7.080263   17.388062    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.572586    5.739533   19.193278    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.179789    5.742006   19.228538    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.214167    4.462088   10.030005    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.163842    7.071682   10.012389    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.872591    5.773265   11.869711    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.148127    4.462494   13.696808    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.145601    7.082511   13.708180    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.811451    5.769026   15.547095    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.052816    4.445596   17.421913    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.098079    7.089611   17.401968    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.806576    5.764158   19.293831    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.562330    7.024795    9.942208    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.526235    7.079108   13.704943    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.500678    7.086944   17.422804    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.790410    4.527107   23.106563    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.040459    3.051146    5.762907    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.524477   -0.848883   20.971395    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.188844    8.436893    8.266560    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.731950    4.413098   20.890672    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.924485    3.199473    8.374253    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.322554    0.862701    8.242938    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.393147    6.797924   20.997707    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.198599    1.839009   20.923494    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.461303    5.731684    8.304978    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.695489    5.534585    8.212799    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.937726    2.068014   21.063152    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.663940    2.906382   24.293179    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.820936    4.635195    4.542857    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:16:52 -4598.945638  -2.43
iter:   2 15:17:59 -4598.833694  -3.55  -2.64
iter:   3 15:18:58 -4598.819299c -4.24  -2.87
iter:   4 15:20:05 -4598.841431c -3.96  -2.97
iter:   5 15:21:23 -4598.805753c -4.13  -2.93
iter:   6 15:22:27 -4598.800858c -4.30  -3.32
iter:   7 15:23:24 -4598.802063c -5.13  -3.53
iter:   8 15:24:22 -4598.799491c -4.86  -3.62
iter:   9 15:25:31 -4598.799448c -6.09  -3.86
iter:  10 15:26:31 -4598.799392c -6.24  -3.97
iter:  11 15:27:33 -4598.799326c -6.41  -3.98
iter:  12 15:28:40 -4598.799297c -6.38  -4.07c
iter:  13 15:29:38 -4598.799339c -6.51  -4.20c
iter:  14 15:30:45 -4598.799297c -6.94  -4.36c
iter:  15 15:31:53 -4598.799264c -6.63  -4.54c
iter:  16 15:33:02 -4598.799267c -7.40  -4.66c
iter:  17 15:33:57 -4598.799261c -7.45c -4.70c

Converged after 17 iterations.

Dipole moment: (-47.709699, -32.582598, 0.021262) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +531.800486
Potential:     -556.864563
External:        +0.000000
XC:            -4572.667274
Entropy (-ST):   -0.547875
Local:           -0.793973
--------------------------
Free energy:   -4599.073198
Extrapolated:  -4598.799261

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.20532    1.94287
  0   345     -0.09346    1.83487
  0   346     -0.03843    1.73004
  0   347      0.17000    0.88717

  1   344     -0.00242    1.63443
  1   345      0.07864    1.33059
  1   346      0.11622    1.15432
  1   347      0.29424    0.37418


Fermi level: 0.14734

No gap

Forces in eV/Ang:
  0 Cu   -0.03472    0.00109   -0.04715
  1 Cu   -0.05998   -0.01667   -0.05655
  2 Cu    0.00477   -0.02105   -0.00152
  3 Cu    0.00555   -0.00980    0.01613
  4 Cu   -0.00380    0.02496   -0.00544
  5 Cu    0.04135    0.00638   -0.00336
  6 Cu    0.06007   -0.00117    0.01326
  7 Cu    0.00698   -0.03107    0.03636
  8 Cu   -0.00546   -0.02782    0.06711
  9 Cu   -0.03394   -0.00130   -0.04531
 10 Cu   -0.00583   -0.02207   -0.00062
 11 Cu   -0.00075    0.00356   -0.00157
 12 Cu    0.02932   -0.03533    0.00012
 13 Cu   -0.02685    0.01638    0.02662
 14 Cu   -0.01600    0.00584   -0.01197
 15 Cu   -0.00202   -0.00370   -0.00452
 16 Cu    0.03180   -0.00485   -0.02236
 17 Cu    0.00231   -0.00516    0.05424
 18 Cu    0.00450    0.00073   -0.02793
 19 Cu   -0.00890    0.02552   -0.01219
 20 Cu    0.02031   -0.03009    0.07534
 21 Cu   -0.02003    0.04524   -0.04099
 22 Cu    0.02333   -0.02600   -0.02572
 23 Cu   -0.01674   -0.02104    0.00755
 24 Cu    0.00284    0.02763   -0.01791
 25 Cu   -0.00929   -0.04331   -0.03714
 26 Cu   -0.00343   -0.03210    0.01109
 27 Cu   -0.01682    0.03223   -0.10891
 28 Cu    0.01578   -0.03287   -0.03601
 29 Cu    0.09771   -0.01191   -0.09144
 30 Cu   -0.05721   -0.00886    0.03442
 31 Cu    0.01212    0.02456   -0.00862
 32 Cu   -0.07526    0.01367    0.02366
 33 Cu    0.00621    0.02464    0.00561
 34 Cu   -0.00287    0.02176    0.02657
 35 Cu    0.00707    0.00618   -0.00264
 36 Cu    0.01631   -0.02664   -0.00752
 37 Cu   -0.03991    0.03014   -0.00357
 38 Cu    0.04390   -0.01829    0.01285
 39 Cu    0.02918   -0.00053   -0.02791
 40 Cu   -0.01615   -0.00594   -0.01982
 41 Cu    0.00197    0.04159    0.04441
 42 Cu   -0.01793   -0.00077   -0.00306
 43 Cu    0.00013    0.01898   -0.01730
 44 Cu   -0.03614    0.02530   -0.02065
 45 Cu    0.01503    0.00334   -0.00137
 46 Cu   -0.00070   -0.01444    0.00824
 47 Cu   -0.00954   -0.00668   -0.02644
 48 Cu    0.00774    0.00449    0.02546
 49 Cu    0.04468    0.01525    0.02970
 50 Cu    0.02164   -0.01024    0.07626
 51 Cu   -0.01898    0.01562   -0.06694
 52 Cu   -0.04259    0.00202    0.00400
 53 Cu    0.01129    0.00881   -0.02261
 54 Cl    0.03087    0.09306    0.05947
 55 Cl   -0.00242   -0.07827    0.02658
 56 Cl   -0.05572    0.01926   -0.00659
 57 Cl    0.00904    0.00103    0.00767
 58 Cl    0.02916    0.03566    0.01584
 59 Cl   -0.02478   -0.04575    0.01129
 60 Cl    0.02951   -0.01217    0.04313
 61 Cl   -0.02909   -0.00101   -0.01681
 62 Cl    0.02995   -0.02582   -0.00881
 63 Cl   -0.00184    0.01704    0.01230
 64 Cl    0.01367    0.02698    0.03324
 65 Cl   -0.00491   -0.01332   -0.03242
 66 Cl   -0.01009   -0.04080    0.04246
 67 Cl    0.00538    0.05104    0.01374

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                                       
                      ClCl             
                                       
                             Cl        
              Cl                       
                  Cl    Cu             
            Cu            Cl           
          Cl    Cu    CCu   Cu         
              CCu   Cu     Cu          
        Cu           Cu                
            Cu    CCu   CCu            
                Cu    Cu     Cu        
          Cu    Cu     Cu              
        Cu    CCu    Cu    Cu          
            Cu    Cu     Cu            
             Cu    Cu    Cu            
          Cu    Cu    CCu    Cu        
                     Cu    Cu          
         Cu   CCu    Cu                
           ClCu    Cu    Cu            
                       Cl              
                                       
        Cl                             
                                       
              Cl                       
                                       
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.884287    1.848425    9.940712    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.599958    0.512853   11.843780    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.201382    0.521341   11.826444    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.888739    1.832806   13.710784    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.559317    0.525046   15.547611    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.176793    0.529187   15.556017    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.836357    1.827606   17.396774    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.553772    0.525397   19.251725    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.153934    0.579744   19.328802    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.638274    3.159412   11.849274    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.555700    3.145301   15.552864    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.483193    3.142629   19.236799    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.126993    1.870614   10.071639    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.839283    0.514125   11.860443    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.131139    1.838219   13.701234    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.794172    0.548053   15.541683    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.059062    1.829851   17.421887    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.779640    0.478579   19.311378    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.516837    1.852673   10.008593    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.571929    4.430264   10.059465    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.188236    3.148685   11.815560    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.830070    3.140781   11.882549    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.483933    1.844039   13.696512    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.517960    4.457292   13.704697    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.181384    3.148197   15.557644    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.789458    3.149610   15.543585    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.460699    1.837129   17.419410    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.507807    4.452847   17.445563    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.112430    3.180122   19.211589    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.701267    3.154600   19.350857    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.976486    4.467772    9.926317    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.933928    7.129852    9.909749    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.652085    5.779992   11.832294    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.243858    5.777212   11.836338    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.915152    4.463518   13.717596    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.909826    7.059078   13.721688    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.569049    5.766916   15.558178    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.218745    5.757494   15.570309    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.860742    4.456209   17.383145    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.868824    7.082693   17.392095    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.568244    5.736161   19.188246    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.174956    5.743581   19.243656    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.203926    4.459952   10.034450    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.164556    7.074905   10.001521    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.867925    5.781128   11.865344    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.145935    4.465255   13.703462    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.143830    7.081295   13.709650    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.811797    5.777756   15.550897    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.061309    4.444630   17.412985    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.105688    7.095845   17.407782    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.808101    5.763754   19.293749    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.566450    7.033624    9.927735    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.525054    7.078087   13.702107    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.499987    7.089882   17.427856    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.820012    4.544000   23.216134    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.021703    3.043666    5.672141    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.522455   -0.858152   20.984589    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.192486    8.444317    8.249257    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.745143    4.405496   20.896230    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.909966    3.197503    8.375599    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.338304    0.873903    8.244416    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.378368    6.781887   20.997254    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.214830    1.832229   20.930008    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.439549    5.738601    8.301741    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.665718    5.537411    8.219943    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.982556    2.075715   21.051160    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.652015    2.869745   24.335724    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.823411    4.668998    4.500780    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:35:32 -4598.911546  -2.32
iter:   2 15:36:30 -4598.886411  -3.56  -2.73
iter:   3 15:37:45 -4598.907746c -3.95  -2.80
iter:   4 15:39:03 -4598.838991c -3.68  -2.74
iter:   5 15:40:09 -4598.827952c -4.69  -3.10
iter:   6 15:41:07 -4598.832816c -3.96  -3.27
iter:   7 15:42:06 -4598.830453c -5.29  -3.43
iter:   8 15:43:06 -4598.823233c -4.43  -3.55
iter:   9 15:44:18 -4598.823172c -5.68  -3.90
iter:  10 15:45:17 -4598.822996c -5.83  -3.94
iter:  11 15:46:22 -4598.823066c -6.32  -4.09c
iter:  12 15:47:23 -4598.823037c -6.41  -4.21c
iter:  13 15:48:30 -4598.822997c -6.72  -4.32c
iter:  14 15:49:30 -4598.822927c -6.35  -4.41c
iter:  15 15:50:51 -4598.822927c -7.72c -4.68c

Converged after 15 iterations.

Dipole moment: (-48.963284, -32.465610, 0.011296) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +530.657561
Potential:     -556.019918
External:        +0.000000
XC:            -4572.388609
Entropy (-ST):   -0.547840
Local:           -0.798041
--------------------------
Free energy:   -4599.096846
Extrapolated:  -4598.822927

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.21010    1.94445
  0   345     -0.09338    1.83183
  0   346     -0.04300    1.73621
  0   347      0.17083    0.87370

  1   344     -0.00686    1.64194
  1   345      0.07476    1.33936
  1   346      0.12142    1.11950
  1   347      0.29849    0.35580


Fermi level: 0.14543

No gap

Forces in eV/Ang:
  0 Cu    0.02084    0.03809   -0.00480
  1 Cu   -0.03152    0.00391   -0.01392
  2 Cu   -0.00298   -0.01131    0.00078
  3 Cu    0.00429    0.01371    0.01657
  4 Cu    0.00863    0.01477    0.00367
  5 Cu    0.03844   -0.00547   -0.00871
  6 Cu    0.02405   -0.00247   -0.00142
  7 Cu    0.00327   -0.01260   -0.00317
  8 Cu    0.01349   -0.00804    0.03585
  9 Cu   -0.00723   -0.00213   -0.02855
 10 Cu   -0.00483   -0.00221    0.02197
 11 Cu    0.02369   -0.00461    0.00191
 12 Cu   -0.02585   -0.00617   -0.00725
 13 Cu   -0.00364    0.04130    0.01199
 14 Cu   -0.00636    0.01608   -0.02358
 15 Cu    0.01779    0.00979   -0.00435
 16 Cu    0.03652   -0.01001   -0.02360
 17 Cu    0.00178    0.00330    0.02894
 18 Cu   -0.03074   -0.00913   -0.00199
 19 Cu    0.00167    0.01164   -0.01128
 20 Cu   -0.01200   -0.02558    0.03570
 21 Cu    0.00788    0.01327   -0.00846
 22 Cu    0.01246   -0.01646   -0.02825
 23 Cu   -0.01501   -0.00220   -0.02744
 24 Cu    0.02069    0.00919    0.01125
 25 Cu    0.02101   -0.01971   -0.03202
 26 Cu    0.00837   -0.02884   -0.01428
 27 Cu    0.00356    0.03058   -0.04650
 28 Cu    0.00956   -0.02069   -0.02338
 29 Cu    0.04091    0.00030   -0.03188
 30 Cu   -0.01755   -0.04199   -0.00860
 31 Cu    0.00833    0.01083   -0.00995
 32 Cu   -0.05947    0.01018    0.03681
 33 Cu   -0.00876    0.02627    0.02926
 34 Cu   -0.03283    0.00026    0.01426
 35 Cu   -0.01655   -0.00586   -0.00554
 36 Cu    0.00899   -0.01728    0.01846
 37 Cu   -0.01703    0.02453    0.00168
 38 Cu    0.00799    0.00954   -0.01198
 39 Cu   -0.00445   -0.02200   -0.01144
 40 Cu    0.01542   -0.01216   -0.00092
 41 Cu    0.01966    0.01733   -0.00274
 42 Cu   -0.02915    0.01165   -0.02680
 43 Cu   -0.01253    0.02163   -0.01060
 44 Cu   -0.03306   -0.00004   -0.00956
 45 Cu    0.00318   -0.01256   -0.02334
 46 Cu   -0.00197   -0.00761    0.00667
 47 Cu   -0.00236   -0.03203   -0.02497
 48 Cu   -0.00848    0.00878    0.02390
 49 Cu    0.01841   -0.00918    0.01475
 50 Cu    0.00060   -0.03191    0.04333
 51 Cu   -0.02764   -0.00612   -0.05014
 52 Cu   -0.03590    0.01150    0.01170
 53 Cu    0.01733    0.00489   -0.00864
 54 Cl    0.01484   -0.03808    0.07918
 55 Cl   -0.00172   -0.05018    0.04644
 56 Cl   -0.04953    0.03412    0.00268
 57 Cl    0.00999   -0.00927    0.03089
 58 Cl    0.00859    0.04329   -0.01192
 59 Cl   -0.00168   -0.03342    0.01378
 60 Cl   -0.00867    0.00226    0.01192
 61 Cl    0.00448   -0.00506   -0.00587
 62 Cl    0.04610   -0.01219   -0.00866
 63 Cl    0.00490   -0.00644    0.00940
 64 Cl    0.02912    0.01531    0.01265
 65 Cl   -0.03486   -0.01715   -0.01823
 66 Cl   -0.00040    0.05800   -0.03365
 67 Cl    0.00598    0.04124    0.03081

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                                       
                      ClCl             
                                       
                             Cl        
              Cl                       
                  Cl    Cu             
            Cu            Cl           
          Cl    Cu    CCu   Cu         
               Cu   Cu     Cu          
        Cu    Cu     Cu                
            Cu    CCu   CCu            
                Cu    Cu     Cu        
          Cu    Cu     Cu              
        Cu    CCu    Cu    Cu          
            Cu    Cu     Cu            
            Cu     Cu    Cu            
          Cu    Cu    CCu    Cu        
                     Cu    Cu          
         Cu   CCu    Cu                
           CCu     Cu    Cu            
                       Cl              
                                       
        Cl                             
                                       
              Cl                       
                                       
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.883169    1.848637    9.940072    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.591808    0.509807   11.840781    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.198010    0.517751   11.824400    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.888221    1.832941   13.708848    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.562442    0.530044   15.546308    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.182608    0.529679   15.554372    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.844791    1.827247   17.396534    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.555603    0.525305   19.251710    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.153769    0.575592   19.336968    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.633598    3.157483   11.846896    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.557275    3.144031   15.553123    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.490502    3.141736   19.235477    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.124723    1.867949   10.073114    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.833083    0.518675   11.862716    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.128435    1.839728   13.697497    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.797881    0.545824   15.540285    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.066657    1.827301   17.418033    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.779645    0.480369   19.318316    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.510435    1.851503   10.004911    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.564373    4.432656   10.058702    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.187173    3.143156   11.821246    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.825909    3.144801   11.879194    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.484919    1.839433   13.694346    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.515867    4.454325   13.705083    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.182362    3.150818   15.554701    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.791155    3.143574   15.541398    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.463430    1.833784   17.418040    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.507409    4.459952   17.434350    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.122286    3.178344   19.206818    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.716393    3.158140   19.328990    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.966095    4.462206    9.938350    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.933730    7.127828    9.912191    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.639897    5.782727   11.838387    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.241279    5.778125   11.839250    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.911184    4.465463   13.716266    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.906023    7.060679   13.720508    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.571198    5.763393   15.558688    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.215202    5.763708   15.566883    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.867559    4.456427   17.382552    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.873702    7.081246   17.390373    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.571032    5.734301   19.184034    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.181125    5.748185   19.248768    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.195760    4.461413   10.033496    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.163051    7.076674    9.999993    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.860586    5.783079   11.864847    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.143985    4.462816   13.702603    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.140022    7.078259   13.711895    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.811280    5.775742   15.548707    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.063980    4.446925   17.411284    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.113046    7.097487   17.409427    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.808882    5.761449   19.298825    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.563933    7.035181    9.919127    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.518720    7.079161   13.702850    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.504892    7.092376   17.426741    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.816358    4.554050   23.193889    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.025517    3.033967    5.712998    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.501429   -0.847367   20.994296    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.206923    8.439068    8.242760    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.751631    4.409758   20.894081    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.905006    3.190337    8.379068    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.345725    0.872767    8.252105    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.369741    6.779135   20.989795    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.215714    1.828597   20.925978    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.443627    5.739630    8.306740    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.674551    5.542589    8.219818    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.975773    2.072458   21.047162    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.670185    2.894677   24.319855    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.811879    4.650989    4.537229    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:52:44 -4598.907084  -2.86
iter:   2 15:53:38 -4598.904141  -3.72  -2.80
iter:   3 15:54:37 -4598.850281c -4.37  -2.83
iter:   4 15:55:35 -4598.835579c -3.98  -3.07
iter:   5 15:56:52 -4598.833772c -5.21  -3.46
iter:   6 15:58:01 -4598.832983c -5.39  -3.55
iter:   7 15:59:01 -4598.833661c -5.13  -3.66
iter:   8 16:00:00 -4598.832948c -5.38  -3.81
iter:   9 16:01:00 -4598.832847c -6.08  -3.92
iter:  10 16:01:54 -4598.832619c -6.18  -3.98
iter:  11 16:02:57 -4598.832527c -6.29  -4.23c
iter:  12 16:04:05 -4598.832524c -7.02  -4.41c
iter:  13 16:05:03 -4598.832526c -7.13  -4.51c
iter:  14 16:06:15 -4598.832517c -7.48c -4.64c

Converged after 14 iterations.

Dipole moment: (-49.493174, -32.480699, 0.011093) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +531.654267
Potential:     -556.768173
External:        +0.000000
XC:            -4572.653450
Entropy (-ST):   -0.547146
Local:           -0.791589
--------------------------
Free energy:   -4599.106090
Extrapolated:  -4598.832517

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.20702    1.94458
  0   345     -0.09027    1.83216
  0   346     -0.03994    1.73681
  0   347      0.17364    0.87619

  1   344     -0.00225    1.63812
  1   345      0.07528    1.35170
  1   346      0.12477    1.11937
  1   347      0.30432    0.34854


Fermi level: 0.14876

No gap

Forces in eV/Ang:
  0 Cu    0.02419    0.03775    0.00946
  1 Cu   -0.00013    0.01573    0.00204
  2 Cu   -0.01431   -0.00537    0.00110
  3 Cu   -0.00038    0.01032    0.01575
  4 Cu    0.00625    0.00026    0.00337
  5 Cu    0.02010   -0.01136   -0.00678
  6 Cu    0.00903   -0.00365   -0.00068
  7 Cu    0.00583   -0.00681   -0.02621
  8 Cu    0.00897   -0.00567    0.00970
  9 Cu   -0.00048    0.00430   -0.01251
 10 Cu   -0.00293    0.00511    0.01717
 11 Cu    0.03385   -0.00093    0.00054
 12 Cu   -0.04285    0.00891   -0.00604
 13 Cu    0.00069    0.02280   -0.00450
 14 Cu    0.00929    0.01198   -0.01550
 15 Cu    0.01628    0.00660   -0.00211
 16 Cu    0.02631   -0.01078   -0.01163
 17 Cu    0.01364    0.00871   -0.00096
 18 Cu   -0.02538    0.00884    0.01683
 19 Cu   -0.01160   -0.00772    0.00411
 20 Cu   -0.01464   -0.00670    0.00649
 21 Cu    0.00855    0.00099   -0.00326
 22 Cu    0.00444   -0.00274   -0.01962
 23 Cu   -0.01264    0.00868   -0.02610
 24 Cu    0.02053   -0.00308    0.01147
 25 Cu    0.02036    0.00047   -0.02198
 26 Cu    0.01741   -0.01614   -0.01472
 27 Cu    0.01003    0.01218   -0.00149
 28 Cu    0.01710    0.00806   -0.02492
 29 Cu    0.00958   -0.00542   -0.00909
 30 Cu   -0.00032   -0.02636   -0.01383
 31 Cu   -0.00994   -0.00734    0.00048
 32 Cu   -0.03079    0.00492    0.01040
 33 Cu   -0.02407    0.01243    0.01520
 34 Cu   -0.02721   -0.01054    0.01047
 35 Cu   -0.01755   -0.00205   -0.00357
 36 Cu   -0.00660   -0.00594    0.01608
 37 Cu   -0.00209    0.01063    0.00069
 38 Cu   -0.00456    0.00801   -0.00772
 39 Cu   -0.01130   -0.01133    0.00323
 40 Cu    0.02726   -0.00955    0.00688
 41 Cu    0.01701   -0.01448   -0.02581
 42 Cu   -0.02659    0.01003   -0.02296
 43 Cu   -0.01513    0.01465    0.00515
 44 Cu   -0.02789   -0.00514   -0.00932
 45 Cu   -0.00277   -0.00828   -0.01783
 46 Cu   -0.00194   -0.00194    0.00040
 47 Cu    0.00269   -0.02192   -0.02129
 48 Cu   -0.00655   -0.00030    0.01168
 49 Cu   -0.00633   -0.01868    0.00883
 50 Cu   -0.00324   -0.02815    0.01437
 51 Cu   -0.01619   -0.00345   -0.02493
 52 Cu   -0.01473    0.01314    0.00750
 53 Cu    0.01858    0.00082    0.00302
 54 Cl    0.02612    0.09178    0.00740
 55 Cl    0.00422   -0.08250    0.05403
 56 Cl    0.00302    0.00992    0.01942
 57 Cl   -0.02032   -0.00135    0.01255
 58 Cl   -0.01565    0.03908   -0.01810
 59 Cl    0.02160   -0.02161    0.00070
 60 Cl   -0.00276    0.01529   -0.01539
 61 Cl   -0.01121   -0.02458    0.01167
 62 Cl    0.01478    0.03360   -0.00495
 63 Cl    0.02086   -0.03576    0.01077
 64 Cl    0.00936    0.00686   -0.00848
 65 Cl   -0.00445   -0.01421    0.00371
 66 Cl   -0.01149   -0.06988    0.06882
 67 Cl    0.00020    0.07421   -0.00583

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                                       
                      ClCl             
                                       
                             Cl        
              Cl                       
                  Cl    Cu             
            Cu            Cl           
          Cl    Cu    CCu   Cu         
               Cu    Cu    Cu          
        Cu    Cu     Cu                
            Cu    CCu   CCu            
                Cu    Cu     Cu        
          Cu    Cu     Cu              
        Cu    CCu    Cu    Cu          
            Cu    Cu     Cu            
            Cu     Cu    Cu            
          Cu    Cu    CCu    Cu        
                     Cu    Cu          
        Cu    CCu    Cu                
           CCu     Cu    Cu            
                       Cl              
                                       
        Cl                             
                                       
              Cl                       
                                       
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.885992    1.852430    9.939113    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.586681    0.511395   11.837950    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.193823    0.514008   11.824162    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.887836    1.835666   13.709716    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.565292    0.534641   15.546188    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.189406    0.528151   15.552716    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.851943    1.826664   17.396165    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.557269    0.523029   19.248176    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.154326    0.572952   19.344035    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.630552    3.158391   11.841368    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.557728    3.144182   15.556028    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.498598    3.140042   19.235137    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.120739    1.867382   10.072550    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.829895    0.524715   11.863504    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.128762    1.842537   13.693395    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.802843    0.544004   15.539051    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.074509    1.823104   17.415578    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.779655    0.479561   19.326629    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.504870    1.851882   10.008226    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.559318    4.432280   10.061954    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.184134    3.139468   11.827424    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.824692    3.148120   11.876693    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.486460    1.835446   13.690977    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.512780    4.452930   13.702650    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.185702    3.152774   15.554203    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.795129    3.137519   15.537971    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.467889    1.828007   17.416021    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.509282    4.465479   17.425547    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.129510    3.178975   19.197645    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.726941    3.158867   19.315308    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.959041    4.457096    9.944717    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.933916    7.128615    9.910993    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.628150    5.787061   11.842040    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.236285    5.781749   11.842681    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.905031    4.467502   13.716598    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.901255    7.062912   13.720165    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.571030    5.759581   15.561086    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.212237    5.769810   15.564466    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.871250    4.457497   17.381188    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.874910    7.078924   17.390108    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.573496    5.731571   19.182996    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.185778    5.750415   19.246946    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.187646    4.465119   10.030155    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.161394    7.080499    9.999816    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.852866    5.784606   11.863715    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.142928    4.459896   13.699959    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.137342    7.075072   13.713982    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.811414    5.770161   15.544869    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.064462    4.447118   17.414178    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.117242    7.094588   17.412586    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.807273    5.756458   19.308226    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.560649    7.034867    9.910225    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.512733    7.082197   13.704890    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.510861    7.094136   17.425386    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.825653    4.560957   23.223683    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.024155    3.027973    5.699057    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.496252   -0.842722   20.998335    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.205992    8.439479    8.242758    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.758549    4.415902   20.890631    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.899703    3.184269    8.381590    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.353053    0.879533    8.251652    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.360901    6.769394   20.990416    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.222859    1.826491   20.924497    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.443753    5.738696    8.309202    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.668811    5.543632    8.222501    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.982638    2.072711   21.040176    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.669960    2.885578   24.333095    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.811865    4.663552    4.537398    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:07:53 -4598.876676  -3.11
iter:   2 16:09:04 -4598.872382  -3.99  -2.96
iter:   3 16:10:30 -4598.844451c -4.71  -2.99
iter:   4 16:11:59 -4598.840608c -4.79  -3.23
iter:   5 16:13:07 -4598.840354c -4.85  -3.44
iter:   6 16:14:04 -4598.839710c -4.98  -3.66
iter:   7 16:15:13 -4598.840056c -5.70  -3.87
iter:   8 16:16:07 -4598.839589c -5.87  -3.96
iter:   9 16:17:03 -4598.839332c -5.97  -4.00
iter:  10 16:18:01 -4598.839291c -6.33  -4.22c
iter:  11 16:18:56 -4598.839261c -7.25  -4.38c
iter:  12 16:19:52 -4598.839257c -6.81  -4.47c
iter:  13 16:20:47 -4598.839250c -7.29  -4.57c
iter:  14 16:21:43 -4598.839243c -7.73c -4.72c

Converged after 14 iterations.

Dipole moment: (-49.829272, -32.370697, 0.008315) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +531.440960
Potential:     -556.619532
External:        +0.000000
XC:            -4572.586242
Entropy (-ST):   -0.546902
Local:           -0.800978
--------------------------
Free energy:   -4599.112694
Extrapolated:  -4598.839243

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.20606    1.94410
  0   345     -0.08911    1.83050
  0   346     -0.04101    1.73944
  0   347      0.17325    0.87854

  1   344     -0.00057    1.63337
  1   345      0.07507    1.35299
  1   346      0.12354    1.12583
  1   347      0.30508    0.34661


Fermi level: 0.14884

No gap

Forces in eV/Ang:
  0 Cu    0.00342    0.01936    0.01245
  1 Cu    0.01926    0.01613    0.00836
  2 Cu   -0.01972    0.00077    0.00403
  3 Cu   -0.00096    0.00379    0.01289
  4 Cu    0.00566   -0.01403    0.00060
  5 Cu    0.00172   -0.01224   -0.00574
  6 Cu    0.00445   -0.00497   -0.00701
  7 Cu    0.00652   -0.00176   -0.02369
  8 Cu    0.00606   -0.00458   -0.01143
  9 Cu    0.00212    0.00731    0.00659
 10 Cu    0.00417    0.00777    0.00635
 11 Cu    0.03438   -0.00547   -0.00057
 12 Cu   -0.03442    0.00951   -0.01678
 13 Cu    0.00090   -0.00430   -0.01149
 14 Cu    0.01853    0.00292   -0.00519
 15 Cu    0.00756   -0.00037   -0.00360
 16 Cu    0.01062   -0.00126   -0.00079
 17 Cu    0.02213    0.00877   -0.01751
 18 Cu   -0.01534    0.01323    0.01675
 19 Cu   -0.02927   -0.00463   -0.00042
 20 Cu   -0.01090    0.01247   -0.00989
 21 Cu    0.00563   -0.00449    0.00569
 22 Cu   -0.00230    0.01003   -0.00575
 23 Cu   -0.01105    0.01210   -0.01383
 24 Cu    0.01506   -0.00864    0.00222
 25 Cu    0.00874    0.01942   -0.01049
 26 Cu    0.02359   -0.00246   -0.01280
 27 Cu    0.01318   -0.00701    0.01989
 28 Cu    0.02814    0.00952   -0.00455
 29 Cu   -0.00794   -0.01688    0.00468
 30 Cu    0.00813   -0.00018   -0.01097
 31 Cu   -0.02501   -0.01725    0.00814
 32 Cu   -0.00345   -0.00413   -0.01231
 33 Cu   -0.03251   -0.00086   -0.00192
 34 Cu   -0.01143   -0.01590    0.00678
 35 Cu   -0.01263    0.00055   -0.00228
 36 Cu   -0.01684    0.00722    0.00586
 37 Cu    0.00852   -0.00602   -0.00152
 38 Cu   -0.01139    0.00286   -0.01160
 39 Cu   -0.00949    0.00037    0.00555
 40 Cu    0.02714    0.00381    0.01537
 41 Cu    0.01353   -0.02144   -0.02508
 42 Cu   -0.02208    0.00917   -0.01468
 43 Cu   -0.01457    0.00597    0.00844
 44 Cu   -0.02205   -0.00453   -0.00433
 45 Cu   -0.01024    0.00084   -0.01061
 46 Cu   -0.00462    0.00425   -0.00929
 47 Cu    0.00140   -0.00396   -0.01534
 48 Cu   -0.00262   -0.00756   -0.00743
 49 Cu   -0.02001   -0.01798    0.00271
 50 Cu    0.00314   -0.01530   -0.01071
 51 Cu   -0.00615    0.00547    0.00159
 52 Cu    0.00291    0.00801   -0.00024
 53 Cu    0.01469   -0.00595    0.00387
 54 Cl    0.02735    0.04289    0.03304
 55 Cl   -0.00960   -0.00066   -0.00410
 56 Cl    0.00703    0.00564    0.01776
 57 Cl   -0.00916   -0.01278    0.00585
 58 Cl   -0.01007    0.01504   -0.01856
 59 Cl    0.01654    0.00016   -0.00535
 60 Cl   -0.01962    0.01247   -0.01310
 61 Cl    0.00228   -0.01691    0.02271
 62 Cl    0.00230    0.05162   -0.00062
 63 Cl    0.01145   -0.03289    0.00766
 64 Cl    0.01729   -0.00908   -0.01957
 65 Cl    0.00138   -0.00158    0.01435
 66 Cl   -0.00730    0.00207    0.01105
 67 Cl    0.01415   -0.02387    0.07352

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                                       
                      ClCl             
                                       
                             Cl        
              Cl                       
                  Cl    Cu             
            Cu            Cl           
          Cl    Cu    CCu   Cu         
               Cu    Cu    Cu          
        Cu    Cu     Cu                
            Cu    CCu   CCu            
                Cu    Cu     Cu        
          Cu    Cu     Cu              
        Cu    CCu   CCu    Cu          
            Cu    Cu     Cu            
            Cu     Cu    Cu            
          Cu    Cu    CCu    Cu        
                     Cu    Cu          
        Cu    CCu    Cu                
           CCu     Cu    Cu            
                       Cl              
                                       
        Cl                             
                                       
              Cl                       
                                       
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.886089    1.855697    9.942100    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.583435    0.514583   11.837003    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.186860    0.509954   11.824006    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.887035    1.837473   13.712723    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.568290    0.536017   15.545126    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.195345    0.525545   15.550279    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.858825    1.826259   17.393833    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.560510    0.521076   19.244312    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.155060    0.571918   19.348402    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.625264    3.158915   11.838901    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.559479    3.145213   15.559074    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.512288    3.137735   19.231674    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.110028    1.866442   10.069943    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.825507    0.528765   11.862928    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.129994    1.844789   13.690091    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.807767    0.542799   15.537735    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.083462    1.819842   17.411895    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.782982    0.482168   19.328470    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.494001    1.851768   10.006999    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.548379    4.430890   10.063344    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.178675    3.136113   11.831134    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.821055    3.148525   11.874736    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.486758    1.833160   13.687853    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.507785    4.452867   13.698759    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.191061    3.153838   15.553901    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.799874    3.136235   15.533429    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.474713    1.824489   17.411345    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.513968    4.470969   17.420215    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.142493    3.180840   19.190690    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.736809    3.159170   19.301006    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.952601    4.450676    9.950395    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.930328    7.124649    9.913551    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.616868    5.789153   11.844197    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.227238    5.782999   11.846114    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.897971    4.465831   13.717990    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.895522    7.064427   13.719071    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.570033    5.757744   15.562844    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.211274    5.774308   15.561639    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.875912    4.460199   17.378620    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.876253    7.077264   17.389997    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.581800    5.731257   19.183771    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.195739    5.751899   19.247534    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.175726    4.469141   10.028017    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.156703    7.083410   10.000090    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.842797    5.784291   11.863111    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.139814    4.457624   13.696276    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.134387    7.073293   13.714948    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.811872    5.765739   15.539116    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.067534    4.447316   17.413680    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.119217    7.090198   17.414572    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.809525    5.753109   19.310212    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.557314    7.034033    9.903021    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.507786    7.085309   13.706511    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.518158    7.096125   17.424838    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.827531    4.578565   23.215941    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.027366    3.015488    5.730254    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.478756   -0.831440   21.011758    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.216524    8.431647    8.235993    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.761161    4.422285   20.884986    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.899496    3.179663    8.383308    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.356072    0.882218    8.255266    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.354060    6.762816   20.988349    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.223372    1.835659   20.919949    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.451495    5.730855    8.315964    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.673430    5.544889    8.220986    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.982445    2.070618   21.037617    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.683409    2.897959   24.324554    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.803851    4.654598    4.572920    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:23:24 -4598.903402  -2.95
iter:   2 16:24:23 -4598.888421  -3.83  -2.87
iter:   3 16:25:19 -4598.856192c -4.46  -2.92
iter:   4 16:26:15 -4598.846930c -4.76  -3.14
iter:   5 16:27:10 -4598.844618c -4.82  -3.37
iter:   6 16:28:06 -4598.844283c -5.19  -3.62
iter:   7 16:29:02 -4598.844810c -5.56  -3.78
iter:   8 16:30:02 -4598.843935c -5.41  -3.90
iter:   9 16:31:03 -4598.843891c -6.56  -4.17c
iter:  10 16:32:02 -4598.843901c -6.91  -4.27c
iter:  11 16:33:01 -4598.843934c -6.63  -4.34c
iter:  12 16:33:58 -4598.843912c -7.52c -4.44c

Converged after 12 iterations.

Dipole moment: (-49.840612, -32.459852, -0.000232) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +531.355539
Potential:     -556.547124
External:        +0.000000
XC:            -4572.582044
Entropy (-ST):   -0.546553
Local:           -0.797007
--------------------------
Free energy:   -4599.117188
Extrapolated:  -4598.843912

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.20962    1.94354
  0   345     -0.09349    1.83017
  0   346     -0.04514    1.73840
  0   347      0.16819    0.88086

  1   344     -0.00435    1.63095
  1   345      0.06902    1.35936
  1   346      0.11674    1.13667
  1   347      0.30119    0.34460


Fermi level: 0.14425

No gap

Forces in eV/Ang:
  0 Cu   -0.02617   -0.00508    0.00197
  1 Cu    0.01539    0.00033    0.00139
  2 Cu   -0.00967    0.01085    0.00580
  3 Cu    0.00459   -0.00027    0.00630
  4 Cu    0.00345   -0.01895    0.00475
  5 Cu   -0.00889   -0.00395    0.00625
  6 Cu    0.01364   -0.00456   -0.00516
  7 Cu    0.00706    0.00109   -0.00609
  8 Cu    0.00830   -0.00572   -0.02112
  9 Cu    0.00309    0.00761    0.00905
 10 Cu    0.00787    0.00337   -0.00630
 11 Cu    0.02078   -0.00635   -0.00393
 12 Cu   -0.00464    0.00329   -0.01283
 13 Cu    0.00541   -0.02729   -0.01216
 14 Cu    0.01696   -0.00903    0.00883
 15 Cu   -0.00796    0.00015   -0.00155
 16 Cu   -0.00744    0.00916    0.00770
 17 Cu    0.01363    0.00327   -0.02331
 18 Cu   -0.00599    0.01558    0.01738
 19 Cu   -0.03149   -0.00465    0.00193
 20 Cu   -0.00313    0.02545   -0.01764
 21 Cu   -0.00169   -0.00224    0.00615
 22 Cu   -0.00622    0.01608    0.01344
 23 Cu   -0.01018    0.01028    0.00289
 24 Cu    0.00713   -0.01021    0.00061
 25 Cu   -0.00836    0.01858    0.00686
 26 Cu    0.01829    0.00291   -0.00568
 27 Cu    0.00663   -0.02524    0.02480
 28 Cu    0.02655    0.00545    0.00573
 29 Cu   -0.01064   -0.01996    0.02769
 30 Cu    0.00417    0.02303   -0.01422
 31 Cu   -0.02019   -0.01139    0.01236
 32 Cu    0.01622   -0.00947   -0.02302
 33 Cu   -0.02813    0.00076   -0.01469
 34 Cu    0.00735   -0.00279    0.00216
 35 Cu    0.00047   -0.00416   -0.00434
 36 Cu   -0.01877    0.01753   -0.00879
 37 Cu    0.01269   -0.02238    0.00045
 38 Cu   -0.00419   -0.00911   -0.00404
 39 Cu   -0.00215    0.00960    0.00555
 40 Cu    0.01084    0.01395    0.00966
 41 Cu    0.01619   -0.01490   -0.01430
 42 Cu   -0.01041    0.00049   -0.00091
 43 Cu   -0.00902   -0.00328    0.01021
 44 Cu   -0.01335    0.00135   -0.00333
 45 Cu   -0.00894    0.01166    0.00158
 46 Cu   -0.00476    0.00805   -0.01920
 47 Cu   -0.00524    0.01226   -0.00095
 48 Cu    0.00295   -0.01164   -0.00939
 49 Cu   -0.01640   -0.00045   -0.00113
 50 Cu    0.00679   -0.00100   -0.00937
 51 Cu   -0.01101    0.01416    0.01956
 52 Cu    0.00889   -0.00424   -0.01206
 53 Cu   -0.00026   -0.01441    0.00413
 54 Cl    0.01593   -0.02231    0.06202
 55 Cl   -0.01209    0.03728   -0.03436
 56 Cl    0.02851   -0.00755   -0.01570
 57 Cl   -0.02383   -0.01150   -0.00305
 58 Cl    0.00562   -0.00510    0.00100
 59 Cl    0.00846    0.01227   -0.02927
 60 Cl   -0.00108    0.00139   -0.00858
 61 Cl   -0.02043   -0.00426    0.01872
 62 Cl   -0.01072    0.05462   -0.00501
 63 Cl    0.01248   -0.02938   -0.00264
 64 Cl    0.02136    0.00087   -0.03054
 65 Cl   -0.00516   -0.00201    0.01523
 66 Cl   -0.00561    0.02072    0.00328
 67 Cl    0.01440   -0.02989    0.06359

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                                       
                      ClCl             
                                       
                             Cl        
              Cl                       
                  Cu    Cu             
            Cu    Cl      Cl           
          Cl    Cu    CCu   Cu         
               Cu    Cu    Cu          
        Cu    Cu     Cu                
            Cu    CCu   CCu            
                Cu    Cu     Cu        
          Cu    Cu     Cu              
        Cu    CCu   CCu    Cu          
            Cu    Cu     Cu            
            Cu     Cu    Cu            
          Cu    Cu    CCu    Cu        
                     Cu    Cu          
        Cu    CCu    Cu                
           CCu     Cu    Cu            
                       Cl              
                                       
        Cl                             
                                       
              Cl                       
                                       
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.884708    1.858485    9.942923    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.584574    0.516650   11.836332    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.184323    0.510363   11.824481    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.888117    1.837545   13.715107    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.568979    0.533261   15.545827    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.196188    0.524401   15.550676    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.860435    1.825642   17.393441    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.561646    0.520000   19.243821    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.156656    0.571960   19.348560    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.625582    3.160100   11.838069    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.559701    3.145569   15.559957    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.517207    3.136635   19.232067    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.106446    1.866909   10.066144    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.826177    0.527363   11.860558    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.132937    1.844378   13.690001    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808032    0.544002   15.537474    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.084614    1.820264   17.412458    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.785715    0.483338   19.327177    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.491466    1.854537   10.009142    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.544099    4.431585   10.062352    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.177314    3.138557   11.830656    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.822475    3.148276   11.874754    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.486943    1.835162   13.687353    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.505621    4.455260   13.697036    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.193323    3.152264   15.554993    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.800286    3.139176   15.532116    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.477696    1.823502   17.409878    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.515617    4.469001   17.421737    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.146789    3.180227   19.190573    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.736934    3.155672   19.304651    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.952511    4.452346    9.946796    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.927370    7.122473    9.913439    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.616488    5.788152   11.841212    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.222269    5.784157   11.845234    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.896914    4.463959   13.719758    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.894224    7.063252   13.718494    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.567192    5.759411   15.563165    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.211896    5.772273   15.562292    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.874080    4.460042   17.377657    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.875144    7.077555   17.391240    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.584823    5.732532   19.187254    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.198823    5.748943   19.244629    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.172442    4.470309   10.025266    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.154757    7.084362   10.000202    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.839663    5.783931   11.861719    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.139098    4.458833   13.694970    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.133952    7.074607   13.712889    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.810923    5.765846   15.537369    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.067152    4.446100   17.414357    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.117391    7.088138   17.415553    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.810370    5.750200   19.310284    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.555165    7.034474    9.901736    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.507474    7.085626   13.705723    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.519871    7.095051   17.425408    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.831482    4.578695   23.232287    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.027448    3.015198    5.723045    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.483423   -0.833055   21.010495    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.210856    8.431604    8.237442    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.762005    4.424668   20.884773    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.900275    3.179562    8.379183    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.355124    0.882661    8.253721    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.352005    6.761688   20.991516    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.224994    1.843353   20.921732    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.452987    5.726542    8.313917    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.675965    5.545063    8.216887    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.982617    2.070095   21.039878    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.679732    2.895470   24.335892    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.806668    4.658138    4.571114    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:35:38 -4598.854110  -3.69
iter:   2 16:36:34 -4598.851351  -4.83  -3.34
iter:   3 16:37:31 -4598.849579c -5.44  -3.42
iter:   4 16:38:29 -4598.848224c -5.27  -3.51
iter:   5 16:39:25 -4598.847919c -5.27  -3.71
iter:   6 16:40:25 -4598.847760c -5.42  -3.95
iter:   7 16:41:23 -4598.847792c -6.49  -4.17c
iter:   8 16:42:28 -4598.847592c -6.09  -4.23c
iter:   9 16:43:33 -4598.847578c -6.97  -4.52c
iter:  10 16:44:46 -4598.847572c -7.29  -4.64c
iter:  11 16:45:54 -4598.847570c -8.04c -4.66c

Converged after 11 iterations.

Dipole moment: (-49.771194, -32.533827, -0.000634) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +531.072993
Potential:     -556.356607
External:        +0.000000
XC:            -4572.490949
Entropy (-ST):   -0.546731
Local:           -0.799641
--------------------------
Free energy:   -4599.120935
Extrapolated:  -4598.847570

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.21052    1.94319
  0   345     -0.09494    1.83004
  0   346     -0.04613    1.73714
  0   347      0.16719    0.87823

  1   344     -0.00588    1.63094
  1   345      0.06762    1.35876
  1   346      0.11361    1.14449
  1   347      0.29910    0.34618


Fermi level: 0.14271

No gap

Forces in eV/Ang:
  0 Cu   -0.02975   -0.01470   -0.00248
  1 Cu    0.00122   -0.00179   -0.00265
  2 Cu    0.00223    0.01401    0.00477
  3 Cu    0.00101    0.00017   -0.00236
  4 Cu   -0.00109   -0.01015    0.00367
  5 Cu   -0.00813   -0.00312    0.00130
  6 Cu    0.01194   -0.00437   -0.00214
  7 Cu    0.00325    0.00366    0.00351
  8 Cu    0.01172   -0.00808   -0.01777
  9 Cu   -0.00802    0.00361    0.00519
 10 Cu    0.00459   -0.00100   -0.00812
 11 Cu    0.01388   -0.00424   -0.01161
 12 Cu    0.00469   -0.00069   -0.00377
 13 Cu    0.00087   -0.01434    0.00005
 14 Cu    0.00329   -0.00739    0.00777
 15 Cu   -0.00341   -0.00317   -0.00663
 16 Cu   -0.00050    0.01021    0.00284
 17 Cu    0.00708   -0.00820   -0.01232
 18 Cu   -0.00298    0.00544    0.00436
 19 Cu   -0.01494   -0.00952   -0.00059
 20 Cu   -0.00185    0.01691   -0.01099
 21 Cu   -0.00815   -0.00014    0.00169
 22 Cu    0.00169    0.00774    0.00617
 23 Cu   -0.00419   -0.00069    0.00262
 24 Cu   -0.00069   -0.00268   -0.00239
 25 Cu   -0.00060    0.00507    0.00394
 26 Cu    0.01438    0.00117    0.00011
 27 Cu    0.00673   -0.02136    0.01325
 28 Cu    0.01233    0.00354    0.00523
 29 Cu    0.00361   -0.01078    0.01798
 30 Cu   -0.00512    0.01599   -0.01134
 31 Cu   -0.01287    0.00572    0.00576
 32 Cu   -0.00096   -0.01018   -0.01039
 33 Cu   -0.01292    0.00235   -0.01051
 34 Cu    0.00239    0.00644   -0.00034
 35 Cu    0.00222    0.00060    0.00150
 36 Cu   -0.00751    0.01272   -0.00999
 37 Cu    0.00170   -0.01358    0.00221
 38 Cu    0.00361   -0.00841    0.00260
 39 Cu    0.00233    0.00493   -0.00332
 40 Cu   -0.00248    0.01422    0.00296
 41 Cu    0.00863   -0.00105   -0.00290
 42 Cu   -0.01269   -0.00261    0.00627
 43 Cu   -0.00824   -0.00462    0.00392
 44 Cu   -0.00497    0.00341   -0.00417
 45 Cu   -0.00649    0.00797   -0.00066
 46 Cu   -0.00406    0.00561   -0.01903
 47 Cu   -0.00164    0.01163    0.00349
 48 Cu    0.01336   -0.00721   -0.00027
 49 Cu   -0.00127    0.00201    0.00180
 50 Cu    0.01588    0.00552   -0.00314
 51 Cu   -0.01317    0.01664    0.01811
 52 Cu    0.00291   -0.00404   -0.01077
 53 Cu   -0.00861   -0.01352   -0.00149
 54 Cl    0.02038   -0.00311    0.06652
 55 Cl   -0.00769    0.01946   -0.02133
 56 Cl   -0.00068   -0.00841   -0.03209
 57 Cl    0.00369   -0.00041    0.01633
 58 Cl    0.02995   -0.01321   -0.00111
 59 Cl   -0.02203    0.01331   -0.01149
 60 Cl   -0.00291   -0.00719    0.00968
 61 Cl   -0.00618    0.00150   -0.01048
 62 Cl    0.00042    0.02230   -0.01684
 63 Cl   -0.00086   -0.00539    0.00223
 64 Cl    0.02039    0.00296   -0.03007
 65 Cl   -0.01131    0.00040    0.01539
 66 Cl   -0.00624    0.05426   -0.00223
 67 Cl    0.02086   -0.04296    0.07528

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                                       
                      ClCl             
                                       
                             Cl        
              Cl                       
                  Cu    Cu             
            Cu    Cl      Cl           
          Cl    Cu    CCu   Cu         
               Cu    Cu                
        Cu    Cu     Cu    Cu          
            Cu    CCu   CCu            
                Cu    Cu     Cu        
          Cu    Cu     Cu              
        Cu    CCu   CCu    Cu          
            Cu    Cu     Cu            
            Cu     Cu    Cu            
          Cu    Cu    CCu    Cu        
                     Cu    Cl          
         Cu   CCu    Cu    Cu          
           CCu     Cu    Cu            
                       Cl              
                                       
        Cl                             
                                       
              Cl                       
                                       
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.883394    1.861136    9.943706    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.585657    0.518616   11.835693    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.181910    0.510752   11.824932    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.889147    1.837613   13.717373    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.569635    0.530640   15.546493    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.196990    0.523313   15.551053    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.861966    1.825055   17.393068    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.562727    0.518977   19.243355    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.158174    0.571999   19.348710    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.625885    3.161226   11.837278    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.559912    3.145907   15.560797    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.521885    3.135589   19.232440    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.103039    1.867353   10.062531    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.826814    0.526029   11.858303    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.135735    1.843987   13.689915    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808285    0.545145   15.537227    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.085709    1.820666   17.412994    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.788314    0.484450   19.325948    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.489055    1.857169   10.011180    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.540029    4.432245   10.061409    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.176020    3.140881   11.830201    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.823826    3.148040   11.874770    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.487118    1.837065   13.686878    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.503563    4.457535   13.695398    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.195474    3.150766   15.556031    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.800679    3.141974   15.530868    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.480534    1.822563   17.408482    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.517185    4.467129   17.423184    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.150875    3.179643   19.190462    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.737053    3.152346   19.308118    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.952425    4.453935    9.943373    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.924557    7.120403    9.913332    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.616127    5.787199   11.838372    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.217543    5.785258   11.844397    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.895908    4.462178   13.721440    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.892990    7.062134   13.717946    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.564489    5.760997   15.563470    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.212487    5.770337   15.562913    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.872338    4.459893   17.376740    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.874090    7.077831   17.392422    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.587697    5.733745   19.190567    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.201757    5.746131   19.241867    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.169319    4.471420   10.022650    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.152907    7.085269   10.000309    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.836683    5.783588   11.860395    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.138416    4.459984   13.693728    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.133539    7.075857   13.710932    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.810019    5.765947   15.535708    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.066789    4.444944   17.415001    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.115655    7.086179   17.416485    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.811173    5.747433   19.310353    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.553122    7.034893    9.900513    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.507176    7.085926   13.704974    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.521500    7.094029   17.425951    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.835241    4.578820   23.247833    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.027527    3.014922    5.716190    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.487861   -0.834591   21.009293    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.205464    8.431564    8.238820    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.762808    4.426934   20.884571    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.901017    3.179467    8.375260    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.354221    0.883082    8.252252    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.350051    6.760615   20.994527    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.226537    1.850670   20.923427    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.454406    5.722440    8.311970    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.678377    5.545228    8.212989    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.982782    2.069597   21.042029    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.676235    2.893103   24.346676    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.809346    4.661504    4.569396    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:47:35 -4598.855979  -3.72
iter:   2 16:48:34 -4598.853151  -4.85  -3.34
iter:   3 16:49:53 -4598.851266c -5.43  -3.41
iter:   4 16:51:09 -4598.849940c -5.20  -3.52
iter:   5 16:52:31 -4598.849653c -5.34  -3.72
iter:   6 16:53:28 -4598.849444c -5.50  -3.95
iter:   7 16:54:26 -4598.849474c -6.59  -4.17c
iter:   8 16:55:24 -4598.849342c -6.24  -4.24c
iter:   9 16:56:22 -4598.849328c -7.12  -4.54c
iter:  10 16:57:20 -4598.849317c -7.23  -4.67c
iter:  11 16:58:36 -4598.849318c -8.08c -4.71c

Converged after 11 iterations.

Dipole moment: (-49.703415, -32.603954, -0.001340) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +530.607179
Potential:     -555.990787
External:        +0.000000
XC:            -4572.391435
Entropy (-ST):   -0.546878
Local:           -0.800836
--------------------------
Free energy:   -4599.122757
Extrapolated:  -4598.849318

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.21232    1.94278
  0   345     -0.09742    1.82995
  0   346     -0.04827    1.73625
  0   347      0.16514    0.87582

  1   344     -0.00840    1.63088
  1   345      0.06527    1.35795
  1   346      0.10965    1.15144
  1   347      0.29616    0.34735


Fermi level: 0.14018

No gap

Forces in eV/Ang:
  0 Cu   -0.03210   -0.02037   -0.01029
  1 Cu   -0.01024   -0.00612   -0.00653
  2 Cu    0.01213    0.01794    0.00329
  3 Cu   -0.00074    0.00034   -0.00959
  4 Cu   -0.00302   -0.00284    0.00401
  5 Cu   -0.00796   -0.00225   -0.00096
  6 Cu    0.01215   -0.00514   -0.00014
  7 Cu    0.00170    0.00317    0.01253
  8 Cu    0.01362   -0.01109   -0.01535
  9 Cu   -0.01493    0.00030    0.00074
 10 Cu    0.00279   -0.00491   -0.00982
 11 Cu    0.00560   -0.00083   -0.01555
 12 Cu    0.01421   -0.00407    0.00166
 13 Cu   -0.00178   -0.00475    0.00960
 14 Cu   -0.00739   -0.00599    0.00889
 15 Cu   -0.00162   -0.00531   -0.00871
 16 Cu    0.00339    0.01057   -0.00030
 17 Cu   -0.00117   -0.01672   -0.00434
 18 Cu   -0.00019   -0.00419   -0.00695
 19 Cu   -0.00275   -0.01104   -0.00213
 20 Cu   -0.00038    0.01180   -0.00607
 21 Cu   -0.01516    0.00286   -0.00358
 22 Cu    0.00632    0.00144    0.00223
 23 Cu    0.00058   -0.00948    0.00454
 24 Cu   -0.00712    0.00370   -0.00401
 25 Cu    0.00342   -0.00547    0.00307
 26 Cu    0.00981    0.00024    0.00757
 27 Cu    0.00617   -0.01925    0.00273
 28 Cu    0.00168    0.00017    0.00390
 29 Cu    0.01436   -0.00232    0.01405
 30 Cu   -0.01292    0.00996   -0.01145
 31 Cu   -0.00492    0.01910   -0.00018
 32 Cu   -0.01250   -0.01049   -0.00082
 33 Cu    0.00054    0.00343   -0.00959
 34 Cu    0.00040    0.01457   -0.00213
 35 Cu    0.00557    0.00316    0.00543
 36 Cu    0.00127    0.00801   -0.01152
 37 Cu   -0.00597   -0.00769    0.00516
 38 Cu    0.01247   -0.00926    0.00928
 39 Cu    0.00649    0.00174   -0.00965
 40 Cu   -0.01430    0.01499   -0.00257
 41 Cu    0.00203    0.01166    0.00712
 42 Cu   -0.01159   -0.00745    0.00964
 43 Cu   -0.00802   -0.00483   -0.00313
 44 Cu    0.00076    0.00645   -0.00454
 45 Cu   -0.00467    0.00596    0.00039
 46 Cu   -0.00498    0.00322   -0.01768
 47 Cu    0.00020    0.01149    0.00948
 48 Cu    0.01986   -0.00241    0.00705
 49 Cu    0.01053    0.00617    0.00457
 50 Cu    0.02110    0.01025    0.00537
 51 Cu   -0.01503    0.01827    0.01568
 52 Cu   -0.00213   -0.00449   -0.00954
 53 Cu   -0.01564   -0.01431   -0.00516
 54 Cl    0.01861   -0.00770    0.06116
 55 Cl   -0.00765    0.01876   -0.01736
 56 Cl   -0.01780   -0.00140   -0.03817
 57 Cl    0.01995   -0.00190    0.02220
 58 Cl    0.03638   -0.01515   -0.00034
 59 Cl   -0.02873    0.01177   -0.00114
 60 Cl   -0.00569   -0.01006    0.01516
 61 Cl    0.00393   -0.00079   -0.02280
 62 Cl    0.00003    0.00927   -0.02102
 63 Cl   -0.00334    0.00393    0.00529
 64 Cl    0.02088    0.00430   -0.02721
 65 Cl   -0.01241    0.00386    0.01425
 66 Cl   -0.00521    0.05423   -0.00612
 67 Cl    0.01966   -0.04143    0.07314

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                                       
                      ClCl             
                                       
                             Cl        
              Cl                       
                         Cu            
            Cu    Cl      Cl           
          Cl    Cu    CCu    Cu        
               Cu    Cu                
        Cu    Cu     Cu    Cu          
            Cu    CCu    Cu            
                Cu    Cu     Cu        
          Cu     Cu    Cu              
        Cu    CCu   CCu    Cu          
                         Cu            
            Cu    CCu    Cu            
          Cu    Cu    CCu    Cu        
                     Cu    Cl          
        Cu    CCu    Cu    Cu          
           CCu     Cu    Cu            
                       Cl              
                                       
        Cl                             
                                       
              Cl                       
                                       
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.879068    1.862828    9.944523    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.584452    0.519432   11.834010    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.178911    0.512687   11.824797    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.889711    1.836672   13.718377    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.571022    0.527888   15.547505    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.198448    0.521795   15.551076    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.868538    1.823371   17.392161    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.566119    0.518172   19.243417    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.161588    0.570607   19.349772    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.622222    3.161540   11.837682    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.561772    3.145224   15.560572    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.534518    3.133451   19.228120    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.099239    1.867876   10.059492    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.825203    0.524946   11.856665    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.137254    1.843110   13.689921    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.809524    0.545042   15.536002    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.091124    1.820974   17.411539    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.793065    0.485022   19.324314    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.485372    1.859369   10.010460    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.528670    4.432959   10.060199    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.173199    3.142477   11.830180    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.821076    3.148273   11.873460    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.487996    1.838296   13.686299    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.500020    4.458789   13.694241    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.197867    3.149640   15.555840    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.802310    3.143831   15.529295    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.486761    1.820955   17.406164    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.520247    4.465854   17.422051    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.162983    3.178810   19.189158    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.746702    3.149446   19.302203    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.944373    4.455692    9.946001    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.918878    7.117869    9.915722    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.609992    5.785375   11.837116    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.209553    5.786414   11.843643    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.893161    4.461356   13.722615    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.890615    7.061755   13.716990    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.561969    5.763212   15.562572    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.211695    5.769040   15.562922    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.874491    4.459180   17.376490    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.874968    7.078055   17.392942    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.590554    5.735297   19.192907    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.206163    5.744967   19.241119    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.158303    4.472696   10.023089    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.147922    7.086153   10.000963    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.829358    5.784376   11.858766    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.135205    4.461550   13.692284    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.131054    7.077269   13.706913    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.809015    5.768084   15.534082    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.070706    4.444183   17.413639    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.115987    7.085133   17.418177    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.813844    5.744227   19.309337    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.548515    7.037391    9.898459    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.504889    7.086190   13.702864    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.523098    7.092145   17.426367    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.843172    4.588217   23.269723    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.027735    3.007862    5.718781    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.484188   -0.833412   21.009666    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.207039    8.429293    8.237761    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.770156    4.427837   20.881237    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.896569    3.179673    8.372861    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.356534    0.884654    8.255009    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.343173    6.755285   20.992137    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.228256    1.861591   20.919884    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.457188    5.717146    8.314126    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.683661    5.548775    8.205785    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.984824    2.067516   21.043537    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.678138    2.901097   24.360558    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.808709    4.657866    4.582468    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:00:27 -4598.865015  -3.38
iter:   2 17:01:25 -4598.865405  -4.38  -3.19
iter:   3 17:02:23 -4598.855054c -5.20  -3.20
iter:   4 17:03:34 -4598.853464c -4.85  -3.45
iter:   5 17:04:30 -4598.853132c -5.69  -3.74
iter:   6 17:05:28 -4598.853211c -5.25  -3.84
iter:   7 17:06:40 -4598.853176c -6.48  -4.02c
iter:   8 17:07:46 -4598.852925c -5.88  -4.15c
iter:   9 17:08:44 -4598.852897c -6.88  -4.31c
iter:  10 17:09:43 -4598.852876c -7.68c -4.42c

Converged after 10 iterations.

Dipole moment: (-49.849065, -32.717973, -0.000194) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +530.700539
Potential:     -556.045686
External:        +0.000000
XC:            -4572.441008
Entropy (-ST):   -0.546793
Local:           -0.793325
--------------------------
Free energy:   -4599.126272
Extrapolated:  -4598.852876

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.21344    1.94226
  0   345     -0.09985    1.83053
  0   346     -0.05027    1.73611
  0   347      0.16357    0.87342

  1   344     -0.01061    1.63134
  1   345      0.06281    1.35971
  1   346      0.10609    1.15880
  1   347      0.29589    0.34225


Fermi level: 0.13812

No gap

Forces in eV/Ang:
  0 Cu   -0.01930   -0.01557   -0.00688
  1 Cu   -0.01618   -0.00500   -0.00349
  2 Cu    0.01759    0.01797   -0.00074
  3 Cu   -0.00219    0.00452   -0.01457
  4 Cu   -0.00277    0.00549   -0.00345
  5 Cu   -0.00713    0.00149   -0.00682
  6 Cu    0.00385   -0.00592   -0.00036
  7 Cu   -0.00292    0.00674    0.01171
  8 Cu    0.01248   -0.00722   -0.01608
  9 Cu   -0.01463   -0.00431   -0.00111
 10 Cu    0.00100   -0.00204   -0.01323
 11 Cu   -0.00723    0.00594   -0.00890
 12 Cu    0.01119   -0.00521    0.01219
 13 Cu    0.00273    0.00606    0.01048
 14 Cu   -0.01320   -0.00093    0.00465
 15 Cu   -0.00392   -0.00374   -0.00835
 16 Cu    0.00318    0.00340   -0.00448
 17 Cu   -0.00973   -0.01637   -0.00092
 18 Cu    0.00113   -0.01153   -0.00787
 19 Cu    0.00696   -0.00469   -0.01170
 20 Cu   -0.00420    0.00640   -0.00313
 21 Cu   -0.01328    0.00089   -0.00175
 22 Cu    0.00442   -0.00160    0.00103
 23 Cu    0.00698   -0.01129    0.00627
 24 Cu   -0.01079    0.00503   -0.00774
 25 Cu    0.00517   -0.01032    0.00139
 26 Cu    0.00109   -0.00084    0.00968
 27 Cu    0.00811   -0.01442   -0.00233
 28 Cu   -0.00960   -0.00160    0.00647
 29 Cu    0.00891    0.00651    0.02947
 30 Cu   -0.00971    0.00243   -0.02270
 31 Cu    0.00382    0.02896   -0.00768
 32 Cu   -0.01245   -0.00358    0.00629
 33 Cu    0.01559    0.00204   -0.00688
 34 Cu    0.00014    0.01601   -0.00667
 35 Cu    0.00874    0.00296    0.00469
 36 Cu    0.00856   -0.00239   -0.01055
 37 Cu   -0.00705   -0.00457    0.00209
 38 Cu    0.01160   -0.00336    0.00698
 39 Cu    0.00221   -0.00284   -0.01158
 40 Cu   -0.00916    0.00475   -0.01548
 41 Cu   -0.00645    0.01151    0.00555
 42 Cu   -0.00008   -0.00929    0.00325
 43 Cu   -0.00314   -0.00753   -0.00830
 44 Cu    0.00746    0.00648   -0.00429
 45 Cu   -0.00115   -0.00060    0.00404
 46 Cu   -0.00285    0.00044   -0.00743
 47 Cu    0.00209    0.00146    0.01094
 48 Cu    0.01850    0.00620    0.00598
 49 Cu    0.01502    0.00804   -0.00260
 50 Cu    0.01332    0.00831    0.00540
 51 Cu   -0.01578    0.00794    0.01190
 52 Cu   -0.00333   -0.00530   -0.00476
 53 Cu   -0.01678   -0.01142   -0.00734
 54 Cl    0.02903    0.03442    0.04399
 55 Cl   -0.00823   -0.01134    0.00874
 56 Cl   -0.01123    0.00968   -0.01824
 57 Cl    0.02009   -0.00841    0.02682
 58 Cl    0.02500   -0.01445    0.00817
 59 Cl   -0.01563    0.00828    0.00973
 60 Cl   -0.02715   -0.01692    0.01049
 61 Cl    0.02504    0.00653    0.00191
 62 Cl    0.00412    0.00590   -0.01372
 63 Cl   -0.01656    0.00281    0.02258
 64 Cl    0.00316    0.00491    0.00052
 65 Cl    0.00502    0.00296    0.01867
 66 Cl   -0.00176    0.00503    0.04197
 67 Cl    0.00262    0.03348    0.02511

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                                       
                      ClCl             
                                       
                             Cl        
              Cl                       
                         Cu            
            Cu    Cl      Cl           
          Cl    CCu   CCu    Cu        
                                       
        Cu    CCu    Cu    Cu          
            Cu    CCu    Cu            
                Cu    Cu               
          Cu     Cu    Cu    Cu        
        Cu    CCu   CCu    Cu          
                                       
            CCu   CCu    Cu            
          Cu    Cu    CCu    Cu        
                           Cl          
        Cu    CCu    Cu    Cu          
           CCu     Cu    Cu            
                       Cl              
                                       
        Cl                             
                                       
              Cl                       
                                       
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.864346    1.864036    9.948432    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.580800    0.519898   11.829822    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.175138    0.520456   11.824268    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.889555    1.834652   13.718817    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.573481    0.522154   15.549815    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.199712    0.518175   15.549783    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.885010    1.817750   17.390748    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.574883    0.517983   19.245893    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.173737    0.566023   19.353115    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.611429    3.161443   11.841706    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.567008    3.143340   15.556952    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.563368    3.129570   19.214706    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.091350    1.870033   10.056057    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.822306    0.522654   11.853963    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.137815    1.840640   13.691072    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.810998    0.543169   15.532067    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.104461    1.821323   17.406400    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.804689    0.481733   19.322621    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.478460    1.861084   10.007372    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.503072    4.434153   10.054905    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.166405    3.146673   11.830710    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.811651    3.148811   11.871748    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.489661    1.840687   13.686429    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.492853    4.460517   13.693493    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.201809    3.147195   15.553593    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.806217    3.146378   15.525920    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.500893    1.816278   17.401353    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.528231    4.461388   17.418139    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.189765    3.176974   19.188789    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.771329    3.142082   19.287626    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.922541    4.462747    9.955400    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.904712    7.118014    9.917957    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.594295    5.781220   11.836231    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.193784    5.790080   11.841405    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.887485    4.462352   13.724506    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.887003    7.062324   13.715557    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.558146    5.768722   15.558830    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.209849    5.765692   15.562614    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.881386    4.456623   17.375493    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.876701    7.078407   17.392975    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.596410    5.738038   19.195400    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.213535    5.745628   19.239986    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.132596    4.474201   10.028067    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.134961    7.085976   10.001523    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.812298    5.788038   11.853807    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.126420    4.465452   13.690894    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.125058    7.080638   13.696228    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.808008    5.774220   15.531915    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.082604    4.443158   17.408250    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.117539    7.084812   17.422071    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.823428    5.738873   19.303718    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.533981    7.045679    9.892769    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.500107    7.086436   13.697678    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.523614    7.086091   17.426806    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.875859    4.612889   23.373891    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.023261    2.991134    5.677817    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.479618   -0.830694   21.009786    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.210812    8.423485    8.236012    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.794186    4.424210   20.874000    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.879903    3.184638    8.369897    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.354425    0.893115    8.257009    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.334986    6.738167   20.993857    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.242224    1.890985   20.911335    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.451314    5.701449    8.321904    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.679343    5.555534    8.192985    ( 0.0000,  0.0000,  0.0000)
  65 Cl     4.010307    2.066466   21.045614    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.675734    2.900056   24.418080    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.808370    4.674779    4.591810    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:11:25 -4598.914524  -2.53
iter:   2 17:12:42 -4598.909660  -3.63  -2.81
iter:   3 17:13:47 -4598.871701c -4.37  -2.85
iter:   4 17:14:52 -4598.857824c -4.13  -3.02
iter:   5 17:15:52 -4598.856191c -4.80  -3.27
iter:   6 17:16:56 -4598.856360c -4.47  -3.40
iter:   7 17:18:00 -4598.856436c -5.38  -3.65
iter:   8 17:18:55 -4598.854462c -4.89  -3.73
iter:   9 17:19:53 -4598.854496c -5.91  -3.82
iter:  10 17:20:51 -4598.854096c -5.69  -3.84
iter:  11 17:22:06 -4598.853970c -6.67  -4.13c
iter:  12 17:23:05 -4598.853972c -6.11  -4.26c
iter:  13 17:24:04 -4598.853967c -7.28  -4.42c
iter:  14 17:25:02 -4598.853942c -6.43  -4.49c
iter:  15 17:26:26 -4598.853956c -6.76  -4.58c
iter:  16 17:27:41 -4598.853918c -7.26  -4.51c
iter:  17 17:28:40 -4598.853921c -7.90c -4.89c

Converged after 17 iterations.

Dipole moment: (-49.345181, -32.918958, -0.001231) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +530.747861
Potential:     -556.115808
External:        +0.000000
XC:            -4572.417534
Entropy (-ST):   -0.547237
Local:           -0.794821
--------------------------
Free energy:   -4599.127539
Extrapolated:  -4598.853921

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.21521    1.94120
  0   345     -0.10302    1.82981
  0   346     -0.05384    1.73595
  0   347      0.16058    0.87025

  1   344     -0.01475    1.63285
  1   345      0.06144    1.34981
  1   346      0.10126    1.16462
  1   347      0.29616    0.33130


Fermi level: 0.13448

No gap

Forces in eV/Ang:
  0 Cu    0.02233    0.01222   -0.01082
  1 Cu   -0.02476   -0.00150    0.01404
  2 Cu    0.01060    0.00634   -0.01179
  3 Cu   -0.00264    0.00915   -0.01775
  4 Cu    0.00272    0.01636   -0.01853
  5 Cu    0.00170    0.00738   -0.01355
  6 Cu   -0.00117   -0.00482   -0.00153
  7 Cu   -0.00062    0.00445   -0.00388
  8 Cu    0.00574    0.00550   -0.01287
  9 Cu   -0.01316   -0.00749   -0.00053
 10 Cu    0.00210    0.00486   -0.00637
 11 Cu   -0.01350    0.02298   -0.00069
 12 Cu   -0.00994    0.00294    0.01892
 13 Cu   -0.00212    0.02426    0.01225
 14 Cu   -0.01912    0.00926   -0.00491
 15 Cu   -0.00414    0.00106   -0.00278
 16 Cu    0.00772   -0.01449   -0.01269
 17 Cu   -0.01803   -0.00316    0.00691
 18 Cu   -0.01203   -0.01083   -0.00364
 19 Cu    0.00913    0.01337   -0.02015
 20 Cu   -0.01950   -0.00115   -0.00757
 21 Cu   -0.01786    0.00112   -0.00027
 22 Cu   -0.00436   -0.00762   -0.00601
 23 Cu    0.01290   -0.00602    0.00394
 24 Cu   -0.01024    0.00483   -0.00421
 25 Cu    0.00917   -0.01419    0.00531
 26 Cu   -0.01020    0.00684    0.01471
 27 Cu    0.01599   -0.00147   -0.00403
 28 Cu   -0.01555   -0.01404    0.00025
 29 Cu    0.00054    0.02188    0.04162
 30 Cu   -0.00262   -0.02902   -0.04033
 31 Cu    0.01214    0.02991   -0.01749
 32 Cu   -0.00962    0.01803    0.02503
 33 Cu    0.02758   -0.00812   -0.00284
 34 Cu   -0.00506    0.01154   -0.01661
 35 Cu    0.00469   -0.00210    0.00015
 36 Cu    0.01923   -0.02337   -0.00331
 37 Cu   -0.00553    0.00457    0.00119
 38 Cu    0.02058    0.00883   -0.00201
 39 Cu    0.00307   -0.01077   -0.01108
 40 Cu    0.00866   -0.01984   -0.01913
 41 Cu   -0.00743    0.00210   -0.00859
 42 Cu    0.00243   -0.02056   -0.00601
 43 Cu   -0.00514   -0.00106   -0.00726
 44 Cu    0.00012    0.00273    0.00022
 45 Cu    0.00169   -0.01196    0.00606
 46 Cu   -0.00149   -0.00452    0.02043
 47 Cu    0.00062   -0.02081    0.01027
 48 Cu    0.01021    0.01906   -0.00208
 49 Cu    0.01859    0.00443   -0.02296
 50 Cu   -0.00733    0.00681    0.00738
 51 Cu   -0.01045   -0.02195    0.00382
 52 Cu   -0.00851   -0.00442    0.00829
 53 Cu   -0.00524   -0.00168   -0.00297
 54 Cl    0.00841   -0.01288   -0.00850
 55 Cl   -0.00111   -0.00580    0.02264
 56 Cl   -0.01247    0.04023   -0.00711
 57 Cl    0.01225   -0.01755    0.00739
 58 Cl   -0.00397    0.01245    0.00718
 59 Cl    0.00947   -0.01454    0.01436
 60 Cl   -0.00663   -0.00941   -0.01845
 61 Cl    0.02729    0.00104    0.00198
 62 Cl   -0.01467   -0.02007    0.02042
 63 Cl    0.01352    0.00789   -0.00949
 64 Cl    0.03042    0.02083    0.00832
 65 Cl   -0.02913   -0.02233    0.01568
 66 Cl   -0.01179   -0.01301    0.00416
 67 Cl    0.00997    0.00821    0.03326

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                                       
                      ClCl             
                                       
                             Cl        
              Cl                       
                         Cu            
            Cu    Cl      Cl           
          Cl    Cu    CCu    Cu        
                                       
        Cu    CCu    Cu    Cu          
            Cu    CCu    Cu            
                Cu    Cu     Cu        
          Cu     Cu    Cu              
        Cu    CCu   CCu    Cu          
                                       
            CCu   CCu    Cu            
          Cu    Cu    CCu    Cu        
                           Cl          
        Cu    CCu    Cu    Cu          
           CCu     Cu    Cu            
                       Cl              
                                       
        Cl                             
                                       
              Cl                       
                                       
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.870954    1.863494    9.946677    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.582439    0.519689   11.831702    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.176831    0.516969   11.824505    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.889625    1.835559   13.718620    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.572377    0.524728   15.548779    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.199145    0.519799   15.550364    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.877617    1.820273   17.391382    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.570950    0.518068   19.244782    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.168284    0.568080   19.351615    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.616273    3.161487   11.839900    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.564658    3.144185   15.558577    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.550420    3.131312   19.220727    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.094891    1.869065   10.057599    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.823606    0.523683   11.855176    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.137563    1.841748   13.690555    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.810336    0.544009   15.533833    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.098475    1.821167   17.408706    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.799472    0.483209   19.323381    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.481562    1.860314   10.008758    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.514561    4.433618   10.057281    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.169454    3.144790   11.830472    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.815881    3.148570   11.872516    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.488914    1.839614   13.686370    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.496070    4.459742   13.693829    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.200040    3.148292   15.554601    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.804464    3.145235   15.527435    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.494550    1.818377   17.403512    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.524648    4.463393   17.419895    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.177745    3.177798   19.188955    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.760276    3.145387   19.294168    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.932340    4.459581    9.951181    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.911070    7.117949    9.916954    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.601340    5.783084   11.836629    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.200861    5.788435   11.842410    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.890032    4.461905   13.723657    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.888624    7.062069   13.716200    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.559862    5.766249   15.560509    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.210677    5.767194   15.562752    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.878291    4.457771   17.375941    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.875923    7.078249   17.392960    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.593782    5.736807   19.194282    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.210226    5.745331   19.240495    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.144134    4.473526   10.025833    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.140778    7.086055   10.001272    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.819955    5.786394   11.856033    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.130363    4.463700   13.691518    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.127749    7.079126   13.701024    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.808460    5.771466   15.532888    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.077264    4.443618   17.410669    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.116842    7.084956   17.420324    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.819127    5.741276   19.306240    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.540504    7.041959    9.895323    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.502253    7.086325   13.700006    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.523383    7.088808   17.426609    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.861189    4.601816   23.327139    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.025269    2.998642    5.696202    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.481669   -0.831914   21.009732    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.209118    8.426092    8.236797    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.783401    4.425838   20.877248    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.887383    3.182410    8.371227    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.355372    0.889317    8.256111    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.338660    6.745850   20.993085    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.235955    1.877792   20.915172    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.453951    5.708494    8.318413    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.681281    5.552500    8.198730    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.998870    2.066937   21.044682    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.676813    2.900523   24.392263    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.808522    4.667188    4.587617    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:30:35 -4598.865776  -3.23
iter:   2 17:32:00 -4598.866340  -4.31  -3.16
iter:   3 17:33:17 -4598.858055c -5.08  -3.19
iter:   4 17:34:21 -4598.856065c -5.01  -3.38
iter:   5 17:35:17 -4598.855643c -5.42  -3.63
iter:   6 17:36:12 -4598.855779c -5.11  -3.76
iter:   7 17:37:09 -4598.855533c -6.38  -3.98
iter:   8 17:38:07 -4598.855219c -5.61  -4.10c
iter:   9 17:39:08 -4598.855221c -6.90  -4.36c
iter:  10 17:40:22 -4598.855217c -6.84  -4.41c
iter:  11 17:41:55 -4598.855213c -7.58c -4.54c

Converged after 11 iterations.

Dipole moment: (-49.591673, -32.830109, -0.001429) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +530.872656
Potential:     -556.220331
External:        +0.000000
XC:            -4572.440620
Entropy (-ST):   -0.547007
Local:           -0.793415
--------------------------
Free energy:   -4599.128716
Extrapolated:  -4598.855213

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.21366    1.94173
  0   345     -0.10074    1.83011
  0   346     -0.05134    1.73590
  0   347      0.16269    0.87201

  1   344     -0.01207    1.63223
  1   345      0.06286    1.35439
  1   346      0.10416    1.16250
  1   347      0.29686    0.33623


Fermi level: 0.13695

No gap

Forces in eV/Ang:
  0 Cu   -0.00035   -0.00122   -0.00872
  1 Cu   -0.02108   -0.00472    0.00466
  2 Cu    0.01119    0.01089   -0.00602
  3 Cu   -0.00177    0.00617   -0.01636
  4 Cu    0.00122    0.00996   -0.01060
  5 Cu   -0.00129    0.00404   -0.00963
  6 Cu    0.00354   -0.00574   -0.00120
  7 Cu   -0.00008    0.00262    0.00084
  8 Cu    0.01126   -0.00181   -0.01626
  9 Cu   -0.01456   -0.00501   -0.00150
 10 Cu    0.00284    0.00107   -0.00716
 11 Cu   -0.00893    0.01663   -0.00722
 12 Cu   -0.00036   -0.00097    0.01385
 13 Cu   -0.00052    0.01343    0.01113
 14 Cu   -0.01616    0.00370   -0.00050
 15 Cu   -0.00409   -0.00090   -0.00373
 16 Cu    0.00559   -0.00548   -0.00837
 17 Cu   -0.01288   -0.00863   -0.00033
 18 Cu   -0.00724   -0.01263   -0.00401
 19 Cu    0.00456    0.00832   -0.01255
 20 Cu   -0.01590    0.00434   -0.00559
 21 Cu   -0.01725    0.00218   -0.00148
 22 Cu   -0.00169   -0.00500   -0.00157
 23 Cu    0.00776   -0.00747    0.00606
 24 Cu   -0.00814    0.00432   -0.00519
 25 Cu    0.00661   -0.01247    0.00581
 26 Cu   -0.00132    0.00410    0.01243
 27 Cu    0.01585   -0.00884   -0.00312
 28 Cu   -0.00862   -0.01039   -0.00136
 29 Cu    0.00848    0.01258    0.03043
 30 Cu   -0.01117   -0.01221   -0.02877
 31 Cu    0.00630    0.02818   -0.01002
 32 Cu   -0.01064    0.00868    0.01515
 33 Cu    0.01670   -0.00245   -0.00579
 34 Cu   -0.00283    0.01387   -0.01282
 35 Cu    0.00567   -0.00032    0.00002
 36 Cu    0.01379   -0.01278   -0.00594
 37 Cu   -0.00506    0.00034    0.00238
 38 Cu    0.01832    0.00164    0.00255
 39 Cu    0.00322   -0.00600   -0.00975
 40 Cu    0.00128   -0.00871   -0.01643
 41 Cu   -0.00593    0.00797   -0.00462
 42 Cu   -0.00022   -0.01616   -0.00131
 43 Cu   -0.00565   -0.00274   -0.00662
 44 Cu    0.00103    0.00628   -0.00207
 45 Cu   -0.00092   -0.00561    0.00387
 46 Cu   -0.00345   -0.00165    0.00625
 47 Cu    0.00000   -0.00986    0.01197
 48 Cu    0.01346    0.01206    0.00253
 49 Cu    0.01702    0.00646   -0.01220
 50 Cu    0.00458    0.00878    0.00311
 51 Cu   -0.01593   -0.00728    0.00886
 52 Cu   -0.00719   -0.00449    0.00180
 53 Cu   -0.00875   -0.00730   -0.00427
 54 Cl   -0.00232   -0.03465   -0.01174
 55 Cl   -0.00037    0.00214    0.02758
 56 Cl   -0.02103    0.03147   -0.01677
 57 Cl    0.02331   -0.02105    0.01459
 58 Cl   -0.00125    0.00914    0.00678
 59 Cl    0.01203   -0.00849    0.01200
 60 Cl    0.00073   -0.00655    0.00249
 61 Cl    0.01109   -0.00681   -0.00655
 62 Cl   -0.02473   -0.00347    0.00467
 63 Cl    0.02473    0.00084    0.00545
 64 Cl    0.03702    0.01677   -0.00198
 65 Cl   -0.02747   -0.01402    0.01796
 66 Cl   -0.01166   -0.03132    0.00587
 67 Cl    0.00946    0.00898    0.02207

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                                       
                      ClCl             
                                       
                             Cl        
              Cl                       
                         Cu            
            Cu    Cl      Cl           
          Cl    Cu    CCu    Cu        
                                       
        Cu    CCu    Cu    Cu          
            Cu    CCu    Cu            
                Cu    Cu     Cu        
          Cu     Cu    Cu              
        Cu    CCu   CCu    Cu          
                                       
            CCu   CCu    Cu            
          Cu    Cu    CCu    Cu        
                           Cl          
        Cu    CCu    Cu    Cu          
           CCu     Cu    Cu            
                       Cl              
                                       
        Cl                             
                                       
              Cl                       
                                       
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.868682    1.861443    9.946051    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.581250    0.517985   11.832981    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.178661    0.519239   11.825011    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.889207    1.836619   13.717422    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.572030    0.525567   15.547859    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.198234    0.520088   15.549244    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.878268    1.819668   17.390841    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.571114    0.520065   19.242443    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.170936    0.567444   19.348677    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.615310    3.160368   11.839771    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.564817    3.144755   15.557414    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.548069    3.134488   19.219705    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.095168    1.867911   10.060441    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.824145    0.523761   11.856906    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.135824    1.841809   13.690777    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.809573    0.544308   15.532658    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.098737    1.822509   17.407340    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.798659    0.483251   19.320885    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.481438    1.859504   10.008980    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.516962    4.434467   10.055771    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.168101    3.145905   11.828874    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.814272    3.148628   11.872440    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.488396    1.839682   13.686423    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.496583    4.458617   13.693960    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.199591    3.148921   15.554338    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.804996    3.144591   15.527530    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.495203    1.819607   17.404739    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.526498    4.461313   17.421575    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.174651    3.175847   19.189955    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.757569    3.148120   19.302019    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.933642    4.457506    9.946506    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.910730    7.120004    9.917306    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.600502    5.782058   11.837673    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.201890    5.787672   11.841201    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.890209    4.463593   13.722917    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.889744    7.061679   13.716852    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.561271    5.765839   15.559734    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.211150    5.766178   15.563317    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.879936    4.457406   17.376422    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.876080    7.078468   17.390893    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.593904    5.738144   19.191189    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.209505    5.745748   19.240028    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.145722    4.470329   10.025644    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.139645    7.083715   10.003211    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.820223    5.786865   11.855416    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.130351    4.463293   13.691858    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.127705    7.078784   13.700767    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.809026    5.770720   15.533868    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.078358    4.445441   17.411410    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.117539    7.087027   17.418377    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.821041    5.742990   19.307655    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.536908    7.042101    9.897401    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.502248    7.085463   13.699915    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.521642    7.086660   17.425506    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.857133    4.599499   23.312103    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.028713    2.999231    5.712546    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.479309   -0.826461   21.005825    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.211464    8.421773    8.240678    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.782218    4.427482   20.877758    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.890087    3.181217    8.371413    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.351700    0.886588    8.255883    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.342782    6.747627   20.993026    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.231274    1.879860   20.912623    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.458611    5.706930    8.321414    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.687931    5.554017    8.196429    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.991758    2.064605   21.049105    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.678327    2.902796   24.387328    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.809091    4.665023    4.599352    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:43:29 -4598.872086  -3.75
iter:   2 17:44:37 -4598.873218  -4.41  -3.18
iter:   3 17:45:44 -4598.859175c -5.09  -3.18
iter:   4 17:46:42 -4598.858462c -4.71  -3.57
iter:   5 17:47:38 -4598.857869c -6.00  -3.89
iter:   6 17:48:35 -4598.857614c -5.78  -3.98
iter:   7 17:49:34 -4598.857662c -6.21  -4.15c
iter:   8 17:50:31 -4598.857618c -6.11  -4.24c
iter:   9 17:51:38 -4598.857590c -7.23  -4.34c
iter:  10 17:52:40 -4598.857571c -7.18  -4.60c
iter:  11 17:53:37 -4598.857569c -7.43c -4.73c

Converged after 11 iterations.

Dipole moment: (-49.412520, -32.862268, -0.002443) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +530.858030
Potential:     -556.190238
External:        +0.000000
XC:            -4572.458853
Entropy (-ST):   -0.546916
Local:           -0.793050
--------------------------
Free energy:   -4599.131027
Extrapolated:  -4598.857569

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.21276    1.94147
  0   345     -0.10055    1.83050
  0   346     -0.05089    1.73588
  0   347      0.16264    0.87447

  1   344     -0.01062    1.62920
  1   345      0.06332    1.35435
  1   346      0.10361    1.16734
  1   347      0.29650    0.33849


Fermi level: 0.13740

No gap

Forces in eV/Ang:
  0 Cu    0.00893    0.00434   -0.00518
  1 Cu   -0.01177    0.00361    0.00717
  2 Cu   -0.00054    0.00277   -0.00695
  3 Cu   -0.00431    0.00392   -0.01215
  4 Cu    0.00137    0.00940   -0.01043
  5 Cu    0.00057    0.00420   -0.00549
  6 Cu   -0.00359   -0.00230   -0.00320
  7 Cu   -0.00300    0.00677   -0.00234
  8 Cu    0.00096    0.00201   -0.00613
  9 Cu   -0.00966   -0.00112    0.00305
 10 Cu    0.00346    0.00170   -0.00290
 11 Cu   -0.00319    0.00738   -0.00448
 12 Cu   -0.00673    0.00252    0.00575
 13 Cu   -0.00568    0.01091    0.00662
 14 Cu   -0.00869    0.00571   -0.00225
 15 Cu   -0.00196   -0.00191   -0.00081
 16 Cu    0.00216   -0.00433   -0.00197
 17 Cu   -0.00549   -0.00486    0.00465
 18 Cu   -0.00489   -0.00299   -0.00282
 19 Cu   -0.00095   -0.00127   -0.01466
 20 Cu   -0.01033    0.00240   -0.00813
 21 Cu   -0.01311    0.00164   -0.00061
 22 Cu   -0.00171   -0.00185   -0.00261
 23 Cu    0.00803   -0.00328    0.00406
 24 Cu   -0.00667    0.00028   -0.00421
 25 Cu    0.00536   -0.00786    0.00603
 26 Cu   -0.00199    0.00564    0.00577
 27 Cu    0.00983   -0.00375    0.00098
 28 Cu   -0.00158   -0.00435    0.01010
 29 Cu    0.00743    0.00689    0.01417
 30 Cu   -0.00500   -0.00928   -0.01800
 31 Cu    0.00030    0.01713   -0.00866
 32 Cu   -0.00213    0.00875    0.00759
 33 Cu    0.00984   -0.00672   -0.00368
 34 Cu   -0.00288    0.00363   -0.01187
 35 Cu    0.00065    0.00137    0.00022
 36 Cu    0.00819   -0.01171   -0.00189
 37 Cu   -0.00417    0.00193    0.00037
 38 Cu    0.01200    0.00282   -0.00352
 39 Cu    0.00349   -0.00327   -0.00807
 40 Cu    0.00556   -0.00860   -0.00534
 41 Cu   -0.00224   -0.00019   -0.00342
 42 Cu   -0.00313   -0.00864    0.00358
 43 Cu   -0.00211   -0.00245   -0.00288
 44 Cu    0.00207    0.00039    0.00250
 45 Cu   -0.00189   -0.00684    0.00234
 46 Cu   -0.00200   -0.00277    0.01169
 47 Cu    0.00181   -0.00863    0.00608
 48 Cu    0.00665    0.00413   -0.00516
 49 Cu    0.01045   -0.00128   -0.01382
 50 Cu   -0.00287    0.00690   -0.00179
 51 Cu   -0.00159   -0.00712    0.00459
 52 Cu   -0.00380   -0.00170    0.00275
 53 Cu    0.00103   -0.00033   -0.00231
 54 Cl    0.00992   -0.02222    0.02213
 55 Cl   -0.00374    0.01077    0.00867
 56 Cl   -0.00220    0.01953   -0.00369
 57 Cl    0.00473   -0.01063   -0.00321
 58 Cl    0.00157    0.00667   -0.00516
 59 Cl    0.00049   -0.01297    0.01124
 60 Cl   -0.00226   -0.00353   -0.00878
 61 Cl    0.01227   -0.00237   -0.00444
 62 Cl   -0.00694   -0.01035    0.00721
 63 Cl    0.00405    0.00671   -0.00859
 64 Cl    0.02221    0.01157   -0.00296
 65 Cl   -0.02146   -0.01132    0.00211
 66 Cl   -0.00702    0.00226    0.00759
 67 Cl    0.00915    0.01346    0.03617

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                                       
                      ClCl             
                                       
                             Cl        
              Cl                       
                         Cu            
            Cu    Cl      Cl           
          Cl    Cu    CCu    Cu        
                                       
        Cu    CCu    Cu    Cu          
            Cu    CCu    Cu            
                Cu                     
          Cu     Cu   CCu    Cu        
        Cu    CCu   CCu    Cu          
                                       
            CCu   CCu    Cu            
          Cu    Cu    CCu    Cu        
                           Cl          
        Cu    CCu    Cu    Cu          
           CCu     Cu    Cu            
                       Cl              
                                       
        Cl                             
                                       
              Cl                       
                                       
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.863538    1.860869    9.946030    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.576348    0.517199   11.833599    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.177134    0.522324   11.824048    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.888354    1.838229   13.714545    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.573619    0.526748   15.545690    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.199001    0.519966   15.547091    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.882571    1.817964   17.389643    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.572839    0.523166   19.240013    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.175859    0.566081   19.348131    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.610548    3.159483   11.838955    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.566579    3.145394   15.555395    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.552328    3.137942   19.217227    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.090673    1.866167   10.061694    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.821668    0.524945   11.858085    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.134011    1.842394   13.690107    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.810132    0.543816   15.530375    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.103110    1.823191   17.405304    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.800141    0.483485   19.320287    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.476186    1.860267   10.009157    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.513423    4.436253   10.050753    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.163662    3.148715   11.826275    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.809514    3.149527   11.871381    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.488085    1.839952   13.685507    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.496162    4.457658   13.694046    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.199619    3.148957   15.552815    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.807416    3.143141   15.527608    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.499562    1.819620   17.405557    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.531578    4.457926   17.422184    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.177877    3.172329   19.191654    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.761613    3.149931   19.307747    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.929519    4.455224    9.941322    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.906481    7.122288    9.916765    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.594762    5.781598   11.838445    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.199334    5.787225   11.838620    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.887986    4.465697   13.720705    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.888627    7.061716   13.716917    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.562098    5.764802   15.558304    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.210458    5.765246   15.563400    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.884401    4.457093   17.375651    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.878253    7.078577   17.388343    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.598230    5.740180   19.189057    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.213386    5.745126   19.238439    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.141001    4.466617   10.024148    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.135360    7.081344   10.004082    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.816191    5.787724   11.853399    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.128058    4.462398   13.691865    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.124938    7.078464   13.700216    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.809337    5.769299   15.534659    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.082664    4.447305   17.411313    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.121154    7.088233   17.416153    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.825304    5.743361   19.309132    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.529980    7.042350    9.895855    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.499736    7.084767   13.699034    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.522742    7.083675   17.424522    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.858505    4.601613   23.317446    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.034379    2.996387    5.729787    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.475787   -0.816695   21.002558    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.213722    8.414625    8.242982    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.787529    4.432286   20.876030    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.888516    3.176543    8.370876    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.348278    0.884407    8.254302    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.344574    6.745233   20.993383    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.227788    1.887960   20.910612    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.464754    5.701826    8.323165    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.699294    5.558211    8.187729    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.984456    2.060535   21.055952    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.681400    2.906517   24.395858    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.809367    4.667971    4.624605    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:55:12 -4598.886914  -3.44
iter:   2 17:56:08 -4598.891460  -4.08  -3.05
iter:   3 17:57:03 -4598.862346c -4.86  -3.04
iter:   4 17:58:04 -4598.860908c -4.67  -3.45
iter:   5 17:59:23 -4598.860494c -5.87  -3.78
iter:   6 18:00:21 -4598.860471c -5.88  -3.86
iter:   7 18:01:17 -4598.860447c -6.04  -3.95
iter:   8 18:02:19 -4598.860261c -5.97  -4.17c
iter:   9 18:03:27 -4598.860258c -6.90  -4.38c
iter:  10 18:04:32 -4598.860252c -7.61c -4.54c

Converged after 10 iterations.

Dipole moment: (-49.176212, -32.905433, -0.002712) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +530.603552
Potential:     -555.988489
External:        +0.000000
XC:            -4572.408790
Entropy (-ST):   -0.546872
Local:           -0.793089
--------------------------
Free energy:   -4599.133688
Extrapolated:  -4598.860252

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.21276    1.94082
  0   345     -0.10157    1.83033
  0   346     -0.05177    1.73532
  0   347      0.16108    0.87660

  1   344     -0.01019    1.62447
  1   345      0.06177    1.35618
  1   346      0.10038    1.17756
  1   347      0.29505    0.33939


Fermi level: 0.13627

No gap

Forces in eV/Ang:
  0 Cu    0.01177    0.00084   -0.00347
  1 Cu    0.00801    0.00135    0.00305
  2 Cu   -0.01116   -0.01316   -0.00233
  3 Cu   -0.00022   -0.00273   -0.00703
  4 Cu    0.00289    0.00314   -0.00668
  5 Cu   -0.00331    0.00333    0.00014
  6 Cu   -0.00969    0.00237   -0.00289
  7 Cu   -0.00494    0.00556   -0.00558
  8 Cu   -0.01259    0.00224   -0.00445
  9 Cu    0.00034    0.00609    0.00404
 10 Cu    0.00532   -0.00101    0.00366
 11 Cu   -0.00305   -0.00473    0.00046
 12 Cu   -0.00135    0.00088   -0.00296
 13 Cu   -0.01145   -0.00189   -0.00071
 14 Cu   -0.00272    0.00393   -0.00353
 15 Cu   -0.00325    0.00045    0.00450
 16 Cu   -0.00622   -0.00305    0.00517
 17 Cu   -0.00078   -0.00186    0.00463
 18 Cu    0.00024   -0.00341   -0.00517
 19 Cu   -0.00624   -0.00738   -0.00934
 20 Cu   -0.00251    0.00065   -0.00446
 21 Cu   -0.01000    0.00482   -0.00245
 22 Cu   -0.01182    0.00160   -0.00298
 23 Cu    0.00007    0.00497    0.00060
 24 Cu    0.00161   -0.00286   -0.00331
 25 Cu   -0.00591   -0.00154    0.00685
 26 Cu   -0.01006    0.00749   -0.00022
 27 Cu   -0.00147    0.00280    0.00508
 28 Cu    0.00441    0.00565    0.01247
 29 Cu   -0.00123    0.00417   -0.00003
 30 Cu    0.00234    0.00206   -0.00403
 31 Cu   -0.00053    0.00232   -0.00374
 32 Cu    0.01246    0.00851   -0.00581
 33 Cu    0.00510   -0.00778   -0.00151
 34 Cu    0.00776   -0.00508   -0.01360
 35 Cu    0.00150   -0.00227   -0.00639
 36 Cu    0.00447   -0.00641   -0.00126
 37 Cu    0.00867    0.00335   -0.00589
 38 Cu    0.00790   -0.00164   -0.00223
 39 Cu    0.00429    0.00297   -0.00260
 40 Cu    0.00233   -0.00554   -0.00098
 41 Cu    0.00141   -0.00022    0.00107
 42 Cu    0.00325    0.00870    0.00973
 43 Cu    0.00448   -0.00486    0.00407
 44 Cu    0.00565   -0.00156    0.00722
 45 Cu   -0.00194    0.00043   -0.00589
 46 Cu   -0.00190   -0.00490    0.00758
 47 Cu   -0.00291   -0.00142   -0.00175
 48 Cu   -0.00363   -0.00298   -0.00830
 49 Cu   -0.00573   -0.00311   -0.00949
 50 Cu   -0.00864    0.00692   -0.01024
 51 Cu    0.01209   -0.00149    0.00929
 52 Cu    0.00496   -0.00123   -0.00100
 53 Cu    0.00784    0.00957   -0.00416
 54 Cl    0.01757   -0.00416    0.03561
 55 Cl   -0.00550    0.04466   -0.00213
 56 Cl    0.00943    0.00352    0.00754
 57 Cl   -0.00627   -0.00097   -0.01149
 58 Cl    0.00674   -0.00134    0.00274
 59 Cl   -0.00861   -0.01225    0.00291
 60 Cl   -0.00588    0.00261    0.00313
 61 Cl    0.01410    0.00064    0.00432
 62 Cl    0.00989   -0.01288    0.01284
 63 Cl   -0.01424    0.01171   -0.00329
 64 Cl   -0.00029    0.00391   -0.00042
 65 Cl   -0.00848   -0.00712    0.00117
 66 Cl   -0.00109    0.02168    0.01441
 67 Cl    0.00982    0.01673    0.06011

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                                       
                      ClCl             
                                       
                             Cl        
              Cl                       
                         Cu            
            Cu    Cl      Cl           
          Cl    Cu    CCu    Cu        
                                       
        Cu    CCu    Cu    Cu          
            Cu    CCu    Cu            
                                       
          Cu    CCu   CCu    Cu        
        Cu    CCu   CCu    Cu          
                                       
            CCu   CCu    Cu            
          Cu    Cu    CCu    Cu        
                           Cl          
        Cu    CCu    Cu    Cu          
           CCu     Cu    Cu            
                       Cl              
                                       
        Cl                             
                                       
              Cl                       
                                       
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.857170    1.860236    9.947306    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.571064    0.515590   11.833952    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.173093    0.523991   11.822098    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.887824    1.838890   13.709831    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.576472    0.527777   15.542704    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.199511    0.520174   15.544762    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.887225    1.816309   17.388278    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.574761    0.527172   19.237938    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.180070    0.564492   19.348353    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.604749    3.159216   11.838825    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.569727    3.145536   15.553046    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.558225    3.140812   19.213966    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.084420    1.864382   10.062049    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.816353    0.525545   11.858643    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.131487    1.843075   13.688962    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.810716    0.543260   15.528463    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.107670    1.823292   17.403606    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.802366    0.483628   19.320627    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.468406    1.860131   10.008059    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.507557    4.438490   10.043811    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.158639    3.152162   11.822977    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.802254    3.151014   11.869548    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.485954    1.840520   13.684345    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.495195    4.457608   13.694580    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.199877    3.148245   15.550194    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.808913    3.141593   15.528867    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.503313    1.820120   17.406370    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.536691    4.454497   17.422678    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.183486    3.168740   19.194774    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.768340    3.151667   19.310345    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.922902    4.454442    9.938052    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.900920    7.124238    9.916067    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.589333    5.782024   11.838349    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.196720    5.786043   11.835160    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.886739    4.467358   13.716115    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.887065    7.061214   13.715450    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.563424    5.763450   15.556080    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.210908    5.764567   15.562322    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.890893    4.456433   17.374784    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.882251    7.079173   17.385850    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.604597    5.741755   19.187163    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.219981    5.745179   19.237282    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.135156    4.464090   10.024092    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.130590    7.078072   10.004737    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.811484    5.788649   11.851597    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.124470    4.462029   13.691222    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.120538    7.077879   13.699490    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.808658    5.768819   15.535590    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.087853    4.448943   17.409434    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.125163    7.089811   17.413198    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.830439    5.744103   19.307072    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.523377    7.042949    9.893883    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.497069    7.083637   13.697197    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.525640    7.081837   17.423539    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.862422    4.606616   23.331884    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.041324    2.995428    5.749571    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.471652   -0.805415   21.001085    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.216852    8.406427    8.242576    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.797145    4.436727   20.874532    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.883205    3.170434    8.370188    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.344639    0.882831    8.254512    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.346517    6.740985   20.993740    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.225324    1.898183   20.910450    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.469936    5.695656    8.324832    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.711227    5.563790    8.176769    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.978055    2.055384   21.064229    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.686830    2.910410   24.409345    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.808657    4.677481    4.661665    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:06:07 -4598.900808  -3.28
iter:   2 18:07:12 -4598.908575  -3.90  -2.96
iter:   3 18:08:07 -4598.864519c -4.68  -2.95
iter:   4 18:09:04 -4598.862444c -4.77  -3.44
iter:   5 18:10:02 -4598.862319c -5.84  -3.72
iter:   6 18:11:09 -4598.862268c -6.09  -3.78
iter:   7 18:12:18 -4598.862257c -5.72  -3.87
iter:   8 18:13:16 -4598.862021c -6.06  -4.14c
iter:   9 18:14:15 -4598.861999c -6.84  -4.29c
iter:  10 18:15:10 -4598.861998c -7.37  -4.41c
iter:  11 18:16:09 -4598.862000c -6.96  -4.44c
iter:  12 18:17:07 -4598.861993c -7.24  -4.60c
iter:  13 18:18:36 -4598.861995c -7.81c -4.89c

Converged after 13 iterations.

Dipole moment: (-48.800735, -32.975717, -0.005695) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +530.161739
Potential:     -555.630888
External:        +0.000000
XC:            -4572.324343
Entropy (-ST):   -0.547055
Local:           -0.794977
--------------------------
Free energy:   -4599.135523
Extrapolated:  -4598.861995

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.21463    1.94035
  0   345     -0.10416    1.83018
  0   346     -0.05395    1.73414
  0   347      0.15835    0.87678

  1   344     -0.01183    1.62126
  1   345      0.05857    1.35842
  1   346      0.09594    1.18603
  1   347      0.29317    0.33711


Fermi level: 0.13358

No gap

Forces in eV/Ang:
  0 Cu    0.00770    0.00383   -0.00894
  1 Cu    0.00773    0.00546   -0.00284
  2 Cu   -0.01500   -0.01679    0.00213
  3 Cu   -0.00682   -0.00208    0.00138
  4 Cu   -0.00603    0.00013   -0.00506
  5 Cu   -0.00075    0.00296    0.00409
  6 Cu   -0.00854    0.00965    0.00023
  7 Cu   -0.00511    0.00099   -0.00717
  8 Cu   -0.01366    0.00357   -0.00012
  9 Cu   -0.00279    0.00405    0.00199
 10 Cu    0.00012    0.00061    0.00349
 11 Cu    0.00077   -0.00645    0.00779
 12 Cu   -0.00187    0.00659   -0.00115
 13 Cu   -0.01039   -0.00222   -0.00032
 14 Cu   -0.00289    0.00326   -0.00283
 15 Cu    0.00017    0.00128    0.00391
 16 Cu   -0.01075   -0.00062    0.00550
 17 Cu   -0.00068    0.00443    0.00240
 18 Cu    0.00175    0.00100   -0.00968
 19 Cu   -0.01396   -0.01230   -0.01197
 20 Cu    0.00052   -0.00436   -0.00722
 21 Cu   -0.00584    0.00149   -0.00291
 22 Cu   -0.00874    0.00239   -0.00416
 23 Cu   -0.00355    0.00380   -0.00135
 24 Cu    0.00670   -0.00063    0.00009
 25 Cu   -0.00365    0.00219   -0.00037
 26 Cu   -0.00902    0.00400    0.00170
 27 Cu   -0.00571    0.00682    0.00803
 28 Cu    0.01305    0.00977    0.01339
 29 Cu   -0.00585   -0.00104   -0.00409
 30 Cu    0.00826    0.00215   -0.00356
 31 Cu    0.00233   -0.00921   -0.00232
 32 Cu    0.01729    0.00658   -0.00718
 33 Cu   -0.00259   -0.00372   -0.00329
 34 Cu    0.00354   -0.01095   -0.00137
 35 Cu   -0.00394    0.00131   -0.00389
 36 Cu    0.00356   -0.00282    0.00114
 37 Cu    0.00835    0.00298   -0.00406
 38 Cu    0.00332   -0.00205   -0.00159
 39 Cu    0.00022    0.00260   -0.00098
 40 Cu   -0.00080   -0.00242   -0.00142
 41 Cu    0.00303   -0.00163    0.00437
 42 Cu   -0.00216    0.00701    0.00208
 43 Cu    0.00258    0.00150    0.00146
 44 Cu    0.00166   -0.00894    0.00585
 45 Cu    0.00222   -0.00049   -0.00248
 46 Cu    0.00727   -0.00361    0.00994
 47 Cu    0.00440   -0.00358   -0.00671
 48 Cu   -0.00151   -0.00566   -0.00853
 49 Cu   -0.00577   -0.00647   -0.00049
 50 Cu   -0.00092    0.00722   -0.00762
 51 Cu    0.01359   -0.00054    0.00240
 52 Cu    0.00622    0.00176    0.00083
 53 Cu    0.00895    0.01297   -0.00436
 54 Cl    0.01372   -0.01057    0.03003
 55 Cl   -0.00414    0.02556   -0.01439
 56 Cl    0.02264   -0.00261    0.00881
 57 Cl   -0.01732    0.00479   -0.02385
 58 Cl   -0.00420   -0.00579   -0.00769
 59 Cl    0.00203    0.00217    0.00408
 60 Cl    0.01025    0.00536    0.00130
 61 Cl   -0.00194   -0.00259   -0.01173
 62 Cl   -0.00328   -0.00461    0.00063
 63 Cl   -0.00410    0.00163   -0.00664
 64 Cl    0.00073    0.00519    0.00968
 65 Cl   -0.00398   -0.01026   -0.01713
 66 Cl   -0.00441    0.02299    0.00125
 67 Cl    0.00972    0.00109    0.05130

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                                       
                      ClCl             
                                       
                             Cl        
              Cl                       
                                       
            Cu    Cl     CCl           
          Cl    CCu   CCu    Cu        
                                       
        Cu    CCu    Cu    Cu          
            Cu    CCu    Cu            
                                       
          Cu    CCu   CCu    Cu        
        Cu    CCu   CCu    Cu          
                                       
            CCu   CCu    Cu            
          Cu    Cu    CCu    Cu        
                           Cl          
        Cu    CCu   CCu    Cu          
           CCu     Cu    Cu            
                       Cl              
                                       
        Cl                             
                                       
              Cl                       
                                       
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.851307    1.860752    9.947407    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.565712    0.515752   11.833246    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.167543    0.523567   11.820449    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.886110    1.839121   13.706162    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.577879    0.528324   15.539087    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.200651    0.520581   15.542988    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.891200    1.816063   17.386898    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.575738    0.529065   19.237352    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.181464    0.563784   19.346021    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.596688    3.159978   11.837775    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.572796    3.145567   15.551615    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.567550    3.141197   19.213037    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.076375    1.863952   10.061321    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.810208    0.526402   11.858683    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.128343    1.844417   13.687156    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.811573    0.542852   15.527366    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.111891    1.822596   17.403019    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.803890    0.484273   19.321302    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.459284    1.859567   10.004155    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.496238    4.438030   10.036977    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.151958    3.154059   11.819245    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.793293    3.152576   11.866297    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.483473    1.841083   13.682322    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.493012    4.457927   13.694650    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.201673    3.147786   15.547914    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.811013    3.140582   15.529367    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.507107    1.820710   17.406971    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.542727    4.452828   17.423266    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.194840    3.167698   19.197065    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.777935    3.152401   19.311061    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.914319    4.453957    9.934295    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.896527    7.124944    9.915025    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.584830    5.783401   11.836674    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.192297    5.784707   11.831708    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.884583    4.467361   13.712332    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.884606    7.061141   13.713115    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.565360    5.761528   15.554524    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.211634    5.764501   15.561186    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.898823    4.455693   17.374677    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.885692    7.079570   17.383924    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.611837    5.742420   19.186079    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.228064    5.745621   19.237707    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.125769    4.463759   10.022005    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.126120    7.076991   10.003422    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.806278    5.788137   11.850396    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.121084    4.461713   13.689996    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.117742    7.077306   13.700054    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.808906    5.767777   15.535336    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.094781    4.449222   17.407414    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.129144    7.089658   17.410901    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.836277    5.745375   19.303673    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.519457    7.043107    9.894303    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.494459    7.082933   13.695580    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.529137    7.081913   17.422019    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.870435    4.613645   23.352648    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.045509    2.991808    5.766558    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.466293   -0.794661   21.004356    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.221345    8.398962    8.236192    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.805572    4.440058   20.873119    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.879215    3.165769    8.368788    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.346072    0.883506    8.256327    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.343986    6.734203   20.991027    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.220355    1.908333   20.910812    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.477391    5.689912    8.325193    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.722270    5.570826    8.169772    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.973901    2.048490   21.067616    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.693067    2.916197   24.426349    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.807182    4.686828    4.699504    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:20:15 -4598.898725  -3.20
iter:   2 18:21:12 -4598.905374  -3.91  -2.97
iter:   3 18:22:14 -4598.865949c -4.71  -2.96
iter:   4 18:23:22 -4598.864108c -5.25  -3.39
iter:   5 18:24:25 -4598.863659c -5.23  -3.59
iter:   6 18:25:25 -4598.864058c -5.05  -3.76
iter:   7 18:26:24 -4598.863679c -6.31  -3.98
iter:   8 18:27:18 -4598.863409c -6.15  -4.13c
iter:   9 18:28:15 -4598.863292c -6.17  -4.17c
iter:  10 18:29:26 -4598.863282c -7.20  -4.36c
iter:  11 18:30:19 -4598.863290c -7.38  -4.42c
iter:  12 18:31:24 -4598.863293c -7.35  -4.51c
iter:  13 18:32:33 -4598.863286c -8.16c -4.84c

Converged after 13 iterations.

Dipole moment: (-48.757589, -33.018167, -0.007219) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +529.840868
Potential:     -555.381890
External:        +0.000000
XC:            -4572.254454
Entropy (-ST):   -0.547145
Local:           -0.794237
--------------------------
Free energy:   -4599.136859
Extrapolated:  -4598.863286

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.21582    1.93980
  0   345     -0.10664    1.83070
  0   346     -0.05549    1.73277
  0   347      0.15669    0.87442

  1   344     -0.01364    1.62025
  1   345      0.05482    1.36541
  1   346      0.09204    1.19449
  1   347      0.29225    0.33372


Fermi level: 0.13144

No gap

Forces in eV/Ang:
  0 Cu    0.00417    0.00285   -0.00859
  1 Cu    0.00849    0.00326   -0.00601
  2 Cu   -0.00807   -0.01493    0.00329
  3 Cu   -0.00810   -0.00157    0.00727
  4 Cu   -0.00883   -0.00093    0.00175
  5 Cu   -0.00366    0.00219    0.00643
  6 Cu   -0.01021    0.01271    0.00366
  7 Cu   -0.00449   -0.00342   -0.00612
  8 Cu   -0.01743    0.00322    0.00512
  9 Cu    0.00278    0.00447   -0.00150
 10 Cu   -0.00355   -0.00176    0.00252
 11 Cu    0.00116   -0.00891    0.00950
 12 Cu    0.00242    0.00341   -0.00078
 13 Cu   -0.00728   -0.00335   -0.00750
 14 Cu   -0.00167    0.00007   -0.00184
 15 Cu    0.00018    0.00305    0.00172
 16 Cu   -0.01101    0.00267    0.00397
 17 Cu   -0.00222    0.00376   -0.00190
 18 Cu    0.00353   -0.00252   -0.00993
 19 Cu   -0.00340   -0.01489   -0.00347
 20 Cu    0.00404   -0.01181   -0.00448
 21 Cu    0.00082   -0.00190   -0.00099
 22 Cu   -0.00896    0.00191   -0.00218
 23 Cu   -0.00521    0.00199   -0.00557
 24 Cu    0.00614    0.00053    0.00287
 25 Cu   -0.00618    0.00405   -0.00450
 26 Cu   -0.00937   -0.00116   -0.00422
 27 Cu   -0.00802    0.01337    0.00383
 28 Cu    0.00202    0.01520    0.01001
 29 Cu   -0.00950    0.00287   -0.01240
 30 Cu    0.00926    0.00028    0.00550
 31 Cu    0.00466   -0.01129    0.00143
 32 Cu    0.01319    0.00086   -0.00844
 33 Cu   -0.00190    0.00177    0.00223
 34 Cu    0.00452   -0.01068    0.00598
 35 Cu   -0.00170    0.00076   -0.00032
 36 Cu    0.00320    0.00333    0.00156
 37 Cu    0.00902    0.00276   -0.00445
 38 Cu   -0.00421   -0.00121   -0.00090
 39 Cu   -0.00032    0.00144    0.00356
 40 Cu   -0.00102   -0.00029   -0.00512
 41 Cu    0.00402    0.00456    0.00940
 42 Cu   -0.00036    0.01273    0.00165
 43 Cu    0.00351    0.00436    0.00005
 44 Cu    0.00512   -0.01086    0.00012
 45 Cu    0.00562    0.00144   -0.00305
 46 Cu    0.00888   -0.00308    0.00336
 47 Cu    0.00673    0.00002   -0.00801
 48 Cu   -0.00388   -0.00975   -0.00530
 49 Cu   -0.00775   -0.00334    0.00293
 50 Cu   -0.00154    0.00288   -0.00705
 51 Cu    0.01671    0.00205   -0.00273
 52 Cu    0.00821    0.00226    0.00060
 53 Cu    0.00277    0.01248   -0.00450
 54 Cl    0.01451   -0.00044    0.01675
 55 Cl   -0.00608    0.03103   -0.02386
 56 Cl    0.02548   -0.00795   -0.00188
 57 Cl   -0.01649    0.00566   -0.01575
 58 Cl   -0.00718   -0.01058   -0.00826
 59 Cl    0.00506    0.01085   -0.00063
 60 Cl    0.00692    0.00901    0.00532
 61 Cl   -0.00416   -0.00158   -0.00905
 62 Cl    0.00267   -0.00120   -0.00369
 63 Cl   -0.00997   -0.00281   -0.00268
 64 Cl    0.00056    0.00680    0.00184
 65 Cl   -0.00523   -0.01404   -0.01171
 66 Cl   -0.00773    0.01118    0.00369
 67 Cl    0.01070   -0.00760    0.04388

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                                       
                       Cll             
                                       
                             Cl        
              Cl                       
                                       
            Cu    Cl     CCl           
          Cl    CCu   CCu    Cu        
                                       
        Cu    CCu    Cu    Cu          
            Cu    CCu    Cu            
                                       
          Cu    CCu   CCu    Cu        
        Cu    CCu   CCu    Cu          
                                       
            Cu    CCu    Cu            
          Cu    Cu    CCu    Cu        
                           Cl          
        Cu    CCu   CCu    Cu          
           CCu     Cu    Cu            
                       Cl              
                                       
        Cl                             
                                       
              Cl                       
                                       
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.851190    1.862089    9.946237    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.564790    0.516636   11.832230    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.165247    0.521277   11.819743    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.884420    1.838510   13.705487    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.576878    0.528412   15.537785    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.200392    0.521336   15.543373    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.890160    1.817623   17.387137    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.574783    0.528551   19.237801    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.178387    0.564310   19.344551    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.594086    3.161019   11.837181    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.573387    3.145037   15.551728    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.570933    3.139417   19.214240    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.074335    1.865071   10.060825    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.807421    0.526915   11.857648    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.126502    1.845178   13.686213    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.811509    0.543173   15.527674    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.111430    1.821985   17.403793    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.803392    0.484406   19.321346    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.457142    1.858525   10.000728    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.491514    4.435977   10.034707    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.149928    3.152648   11.817212    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.789814    3.152938   11.864534    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.481428    1.841404   13.681182    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.492024    4.458353   13.694239    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.202645    3.147660   15.547561    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.810909    3.140742   15.529311    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.506292    1.821121   17.406940    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.543795    4.454480   17.423706    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.199460    3.169523   19.198655    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.781685    3.152694   19.308428    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.911118    4.454422    9.934208    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.896565    7.124576    9.914690    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.585805    5.784625   11.835005    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.191567    5.784121   11.830908    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.884601    4.465696   13.711472    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.883913    7.061127   13.712033    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.567017    5.760617   15.554347    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.212763    5.765024   15.560471    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.901433    4.455312   17.375215    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.886488    7.079434   17.384050    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.613727    5.741153   19.185461    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.230451    5.746520   19.239299    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.122212    4.465914   10.021787    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.125797    7.077812   10.001974    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.806065    5.786567   11.850363    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.120800    4.461789   13.689168    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.118310    7.076907   13.701326    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.809802    5.767626   15.534624    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.096918    4.447881   17.405965    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.129764    7.088911   17.410157    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.837286    5.746243   19.299987    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.521914    7.043018    9.895708    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.494701    7.082888   13.695136    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.529999    7.084191   17.421123    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.875709    4.615278   23.363971    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.045283    2.992946    5.767837    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.466983   -0.793359   21.006577    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.221765    8.398602    8.230699    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.806694    4.438946   20.872534    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.878881    3.165917    8.368329    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.349384    0.885316    8.258363    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.341567    6.731319   20.987881    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.218482    1.909488   20.911867    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.478574    5.689500    8.324023    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.725685    5.574609    8.169055    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.972483    2.044051   21.066451    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.693251    2.916784   24.434721    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.807944    4.692888    4.711076    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:34:06 -4598.866775  -3.96
iter:   2 18:35:07 -4598.865005  -5.11  -3.44
iter:   3 18:36:08 -4598.864955c -5.87  -3.67
iter:   4 18:37:10 -4598.865445c -5.75  -3.73
iter:   5 18:38:11 -4598.864544c -5.60  -3.70
iter:   6 18:39:07 -4598.864517c -5.98  -4.09c
iter:   7 18:40:08 -4598.864554c -6.41  -4.26c
iter:   8 18:41:09 -4598.864429c -6.69  -4.37c
iter:   9 18:42:31 -4598.864418c -6.85  -4.60c
iter:  10 18:43:32 -4598.864419c -7.83c -4.71c

Converged after 10 iterations.

Dipole moment: (-48.931923, -32.984174, -0.009964) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +529.905316
Potential:     -555.447397
External:        +0.000000
XC:            -4572.256555
Entropy (-ST):   -0.547201
Local:           -0.792182
--------------------------
Free energy:   -4599.138019
Extrapolated:  -4598.864419

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.21600    1.93963
  0   345     -0.10755    1.83139
  0   346     -0.05579    1.73237
  0   347      0.15672    0.87195

  1   344     -0.01457    1.62165
  1   345      0.05313    1.37065
  1   346      0.09141    1.19525
  1   347      0.29254    0.33160


Fermi level: 0.13097

No gap

Forces in eV/Ang:
  0 Cu   -0.00126   -0.00239   -0.00448
  1 Cu    0.00349    0.00044   -0.00394
  2 Cu    0.00214   -0.00584    0.00541
  3 Cu   -0.00494    0.00059    0.00704
  4 Cu   -0.00710   -0.00043    0.00764
  5 Cu   -0.00512    0.00107    0.00367
  6 Cu   -0.00636    0.01030    0.00303
  7 Cu   -0.00633   -0.00464   -0.00126
  8 Cu   -0.01075    0.00071    0.00484
  9 Cu    0.00475    0.00107   -0.00113
 10 Cu   -0.00627   -0.00120    0.00144
 11 Cu   -0.00461   -0.00585    0.00612
 12 Cu    0.00630   -0.00173    0.00230
 13 Cu    0.00175   -0.00226   -0.00469
 14 Cu   -0.00160   -0.00244   -0.00258
 15 Cu   -0.00086    0.00251   -0.00001
 16 Cu   -0.00792    0.00255    0.00001
 17 Cu   -0.00693    0.00135   -0.00234
 18 Cu    0.00452   -0.00576   -0.00618
 19 Cu    0.00411   -0.00738    0.00104
 20 Cu    0.00565   -0.01065    0.00245
 21 Cu    0.00888   -0.00494    0.00529
 22 Cu   -0.00480   -0.00157    0.00095
 23 Cu   -0.00166   -0.00189   -0.00652
 24 Cu    0.00096    0.00278    0.00508
 25 Cu   -0.00531    0.00313   -0.00567
 26 Cu   -0.00784   -0.00259   -0.00205
 27 Cu   -0.00884    0.00985   -0.00229
 28 Cu   -0.00446    0.01302    0.00375
 29 Cu   -0.01294    0.00540   -0.00687
 30 Cu    0.00938    0.00104    0.00598
 31 Cu    0.00823   -0.00609    0.00111
 32 Cu    0.00376   -0.00213    0.00055
 33 Cu    0.00264    0.00444    0.00563
 34 Cu    0.00281   -0.00330    0.00807
 35 Cu    0.00105    0.00090    0.00085
 36 Cu    0.00222    0.00532    0.00308
 37 Cu    0.00487    0.00148   -0.00135
 38 Cu   -0.00878    0.00140   -0.00174
 39 Cu   -0.00225   -0.00105    0.00422
 40 Cu   -0.00265    0.00427   -0.00868
 41 Cu    0.00134    0.00606    0.00820
 42 Cu    0.00420    0.00909   -0.00063
 43 Cu    0.00539    0.00534   -0.00561
 44 Cu    0.00682   -0.00670    0.00003
 45 Cu    0.00661    0.00117   -0.00222
 46 Cu    0.00659   -0.00051   -0.00448
 47 Cu    0.00562    0.00062   -0.00432
 48 Cu   -0.00203   -0.00618   -0.00055
 49 Cu   -0.00460    0.00024    0.00493
 50 Cu   -0.00053   -0.00180    0.00140
 51 Cu    0.00797   -0.00022   -0.00704
 52 Cu    0.00646    0.00169    0.00193
 53 Cu   -0.00407    0.00577   -0.00268
 54 Cl    0.01992    0.01260    0.01885
 55 Cl   -0.00063   -0.00024    0.01396
 56 Cl    0.01623   -0.00794   -0.00632
 57 Cl   -0.00400   -0.00201   -0.00286
 58 Cl   -0.00129   -0.00395    0.00335
 59 Cl    0.00713    0.01326   -0.00615
 60 Cl   -0.00133    0.00562    0.00907
 61 Cl   -0.00490   -0.00505   -0.00931
 62 Cl   -0.00167   -0.00025   -0.00870
 63 Cl   -0.00576   -0.00423    0.00470
 64 Cl   -0.00103    0.00456    0.00465
 65 Cl   -0.00056   -0.00536   -0.00372
 66 Cl   -0.00616    0.01700    0.01205
 67 Cl    0.01092    0.01544    0.03937

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                                       
                       Cll             
                                       
                             Cl        
              Cl                       
                                       
            Cu    Cl     CCl           
          Cl    CCu   CCu    Cu        
                                       
        Cu    CCu    Cu    Cu          
            Cu    CCu    Cu            
                                       
          Cu    CCu   CCu    Cu        
        Cu    CCu   CCu    Cu          
                                       
            Cu    CCu    Cu            
          Cu    Cu    CCu    Cu        
                                       
        Cu    CCu   CCu    Cu          
           CCu     Cu    Cu            
                                       
                       Cl              
        Cl                             
                                       
              Cl                       
                                       
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.850721    1.867437    9.941557    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.561103    0.520173   11.828167    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.156064    0.512120   11.816916    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.877662    1.836065   13.702788    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.572871    0.528767   15.532576    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.199357    0.524355   15.544915    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.885999    1.823862   17.388092    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.570959    0.526494   19.239601    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.166079    0.566412   19.338668    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.583677    3.165181   11.834807    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.575751    3.142919   15.552178    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.584463    3.132298   19.219050    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.066178    1.869549   10.058842    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.796274    0.528967   11.853509    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.119140    1.848219   13.682442    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.811255    0.544454   15.528907    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.109585    1.819544   17.406888    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.801401    0.484939   19.321522    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.448572    1.854357    9.987023    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.472614    4.427767   10.025629    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.141808    3.147003   11.809080    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.775896    3.154387   11.857479    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.473245    1.842689   13.676622    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.488070    4.460056   13.692597    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.206530    3.147154   15.546148    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.810494    3.141381   15.529084    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.503031    1.822765   17.406817    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.548064    4.461088   17.425462    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.217937    3.176824   19.205014    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.796686    3.153865   19.297896    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.898312    4.456285    9.933861    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.896719    7.123103    9.913351    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.589704    5.789520   11.828328    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.188647    5.781779   11.827705    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.884675    4.459035   13.708031    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.881139    7.061070   13.707709    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.573646    5.756974   15.553637    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.217277    5.767120   15.557610    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.911871    4.453787   17.377365    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.889669    7.078888   17.384551    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.621285    5.736085   19.182988    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.239998    5.750117   19.245671    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.107986    4.474538   10.020917    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.124507    7.081096    9.996183    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.805214    5.780288   11.850231    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.119665    4.462095   13.685855    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.120584    7.075308   13.706414    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.813385    5.767025   15.531775    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.105464    4.442518   17.400167    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.132246    7.085924   17.407183    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.841325    5.749716   19.285243    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.531741    7.042661    9.901328    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.495669    7.082711   13.693359    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.533444    7.093302   17.417538    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.896807    4.621808   23.409265    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.044379    2.997497    5.772952    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.469745   -0.788151   21.015461    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.223446    8.397163    8.208727    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.811180    4.434498   20.870194    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.877544    3.166507    8.366494    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.362630    0.892557    8.266505    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.331893    6.719783   20.975296    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.210990    1.914108   20.916087    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.483306    5.687851    8.319346    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.739347    5.589742    8.166189    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.966812    2.026293   21.061790    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.693988    2.919134   24.468210    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.810995    4.717126    4.757360    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:45:04 -4598.935231  -2.76
iter:   2 18:46:04 -4598.907455  -3.70  -2.79
iter:   3 18:47:04 -4598.872977c -4.40  -2.88
iter:   4 18:48:00 -4598.866944c -4.91  -3.08
iter:   5 18:49:34 -4598.863430c -4.33  -3.20
iter:   6 18:51:14 -4598.863750c -4.63  -3.49
iter:   7 18:52:33 -4598.863499c -5.51  -3.62
iter:   8 18:53:46 -4598.862052c -5.68  -3.76
iter:   9 18:54:43 -4598.861589c -5.54  -3.98
iter:  10 18:55:58 -4598.861551c -6.29  -4.11c
iter:  11 18:57:10 -4598.861544c -6.53  -4.21c
iter:  12 18:58:12 -4598.861544c -7.08  -4.38c
iter:  13 18:59:14 -4598.861516c -6.90  -4.48c
iter:  14 19:00:11 -4598.861515c -7.50c -4.66c

Converged after 14 iterations.

Dipole moment: (-49.595310, -32.840155, -0.005387) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +529.658611
Potential:     -555.245507
External:        +0.000000
XC:            -4572.208410
Entropy (-ST):   -0.547363
Local:           -0.792528
--------------------------
Free energy:   -4599.135196
Extrapolated:  -4598.861515

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.21820    1.93902
  0   345     -0.11264    1.83421
  0   346     -0.05846    1.73103
  0   347      0.15567    0.86120

  1   344     -0.01977    1.62764
  1   345      0.04492    1.39192
  1   346      0.08760    1.19801
  1   347      0.29235    0.32325


Fermi level: 0.12773

No gap

Forces in eV/Ang:
  0 Cu   -0.01357   -0.01354    0.00001
  1 Cu   -0.01603   -0.01201    0.00392
  2 Cu    0.03661    0.02703    0.00090
  3 Cu    0.00240    0.00772    0.00228
  4 Cu   -0.00176    0.00227    0.01680
  5 Cu   -0.00811   -0.00364   -0.01288
  6 Cu    0.00948   -0.00270   -0.00371
  7 Cu   -0.01366   -0.01046    0.01426
  8 Cu    0.01140    0.00054    0.00600
  9 Cu    0.01023   -0.00746   -0.00426
 10 Cu   -0.01558    0.00081   -0.01608
 11 Cu   -0.01809    0.00163   -0.00186
 12 Cu    0.00936   -0.01764    0.00142
 13 Cu    0.02418    0.00042   -0.00435
 14 Cu   -0.00291   -0.01202   -0.00597
 15 Cu   -0.00687    0.00004   -0.01171
 16 Cu    0.00503    0.00150   -0.01778
 17 Cu   -0.02280   -0.00667   -0.00194
 18 Cu   -0.00066   -0.02023    0.00261
 19 Cu    0.02335    0.01532    0.00638
 20 Cu    0.00319   -0.00836    0.01939
 21 Cu    0.02310   -0.01578    0.01803
 22 Cu    0.00665   -0.01365    0.01029
 23 Cu    0.00916   -0.01598   -0.01008
 24 Cu   -0.01680    0.01182    0.00348
 25 Cu   -0.00319   -0.00101   -0.01305
 26 Cu    0.00242   -0.00560   -0.00289
 27 Cu   -0.00134   -0.00165   -0.02960
 28 Cu   -0.02481    0.00148   -0.01452
 29 Cu   -0.01639    0.00760    0.00504
 30 Cu    0.00582   -0.00370   -0.00078
 31 Cu    0.01676    0.01171   -0.00443
 32 Cu   -0.03313   -0.01065    0.02371
 33 Cu    0.01722    0.01206    0.01166
 34 Cu   -0.00367    0.02277    0.00977
 35 Cu    0.01325    0.00219    0.00165
 36 Cu   -0.00042    0.01214   -0.00119
 37 Cu   -0.00828   -0.00377    0.00040
 38 Cu   -0.01409    0.01122   -0.00788
 39 Cu   -0.00243   -0.00697    0.00015
 40 Cu   -0.00264    0.01539   -0.01611
 41 Cu   -0.00373    0.02023   -0.00032
 42 Cu    0.01343   -0.00017   -0.01569
 43 Cu    0.01088    0.01061   -0.02476
 44 Cu    0.00647    0.01396   -0.00765
 45 Cu    0.00937   -0.00156    0.00221
 46 Cu   -0.00331    0.00893   -0.03208
 47 Cu    0.00261    0.00344    0.00642
 48 Cu    0.00408    0.00401    0.00847
 49 Cu    0.00758    0.01434   -0.00297
 50 Cu    0.00541   -0.01216    0.02026
 51 Cu   -0.02189   -0.00926   -0.02636
 52 Cu   -0.00403   -0.00043   -0.00184
 53 Cu   -0.02679   -0.01821   -0.00234
 54 Cl    0.01208    0.01160   -0.01377
 55 Cl    0.00881   -0.06679    0.03216
 56 Cl   -0.02558    0.00008   -0.02881
 57 Cl    0.03645   -0.00692    0.04307
 58 Cl   -0.00454    0.00455    0.02304
 59 Cl    0.01651    0.01037   -0.01816
 60 Cl   -0.03481    0.01917   -0.00456
 61 Cl    0.02293   -0.01658    0.01680
 62 Cl    0.00621    0.00366   -0.01984
 63 Cl   -0.00163   -0.00824    0.02119
 64 Cl   -0.00355    0.00486   -0.01170
 65 Cl   -0.00605   -0.00168    0.03494
 66 Cl   -0.01474   -0.00369   -0.00214
 67 Cl    0.00268    0.06003   -0.02535

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                       
                                       
                                       
                                       
                                       
                                       
                                       
                       Cll             
                                       
                             Cl        
              Cl                       
                                       
            Cu    Cl     CCl           
          Cl    CCu   CCu    Cu        
                                       
        Cu    CCu    Cu    Cu          
            Cu    CCu    Cu            
                                       
          Cu    CCu   CCu    Cu        
        Cu    CCu   CCu    Cu          
                                       
            Cu    CCu    Cu            
          Cu    Cu    CCu    Cu        
                           Cl          
        Cu    CCu   CCu    Cu          
           CCu     Cu    Cu            
                       Cl              
                                       
        Cl                             
                                       
              Cl                       
                                       
                                       
                                       
                                       
                                       
                                       
                                       

Positions:
   0 Cu     1.851058    1.863587    9.944926    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.563757    0.517628   11.831091    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.162674    0.518711   11.818951    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.882526    1.837825   13.704731    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.575755    0.528512   15.536325    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.200102    0.522182   15.543805    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.888994    1.819371   17.387405    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.573711    0.527974   19.238306    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.174938    0.564899   19.342902    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.591169    3.162185   11.836516    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.574049    3.144443   15.551854    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.574724    3.137422   19.215588    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.072049    1.866326   10.060269    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.804297    0.527490   11.856488    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.124439    1.846030   13.685156    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.811438    0.543532   15.528020    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.110913    1.821301   17.404660    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.802834    0.484555   19.321395    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.454740    1.857357    9.996888    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.486217    4.433676   10.032163    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.147652    3.151066   11.814933    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.785914    3.153344   11.862557    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.479135    1.841765   13.679904    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.490916    4.458830   13.693779    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.203734    3.147518   15.547165    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.810793    3.140921   15.529247    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.505378    1.821582   17.406906    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.544991    4.456332   17.424198    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.204638    3.171569   19.200437    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.785889    3.153022   19.305477    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.907529    4.454944    9.934111    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.896608    7.124163    9.914315    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.586897    5.785996   11.833134    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.190749    5.783465   11.830010    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.884622    4.463829   13.710508    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.883136    7.061111   13.710821    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.568875    5.759596   15.554148    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.214028    5.765612   15.559669    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.904358    4.454885   17.375817    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.887379    7.079281   17.384190    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.615845    5.739733   19.184768    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.233127    5.747528   19.241085    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.118226    4.468331   10.021543    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.125436    7.078733   10.000351    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.805826    5.784808   11.850326    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.120482    4.461875   13.688239    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.118948    7.076459   13.702752    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.810806    5.767458   15.533826    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.099313    4.446378   17.404340    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.130460    7.088074   17.409324    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.838418    5.747216   19.295856    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.524668    7.042918    9.897282    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.494972    7.082839   13.694638    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.530964    7.086744   17.420118    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.881622    4.617108   23.376664    ( 0.0000,  0.0000,  0.0000)
  55 Cl     2.045029    2.994221    5.769271    ( 0.0000,  0.0000,  0.0000)
  56 Cl     1.467757   -0.791900   21.009066    ( 0.0000,  0.0000,  0.0000)
  57 Cl     6.222236    8.398199    8.224541    ( 0.0000,  0.0000,  0.0000)
  58 Cl     1.807951    4.437699   20.871878    ( 0.0000,  0.0000,  0.0000)
  59 Cl     5.878506    3.166082    8.367815    ( 0.0000,  0.0000,  0.0000)
  60 Cl     0.353096    0.887345    8.260644    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.338856    6.728086   20.984354    ( 0.0000,  0.0000,  0.0000)
  62 Cl     7.216382    1.910782   20.913050    ( 0.0000,  0.0000,  0.0000)
  63 Cl     0.479900    5.689038    8.322713    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.729514    5.578850    8.168252    ( 0.0000,  0.0000,  0.0000)
  65 Cl     3.970894    2.039074   21.065145    ( 0.0000,  0.0000,  0.0000)
  66 Cl     5.693458    2.917443   24.444106    ( 0.0000,  0.0000,  0.0000)
  67 Cl     1.808799    4.699680    4.724046    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565053

Effective grid spacing dv^(1/3) = 0.1710

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:02:00 -4598.901634  -3.05
iter:   2 19:02:56 -4598.878379  -4.09  -2.96
iter:   3 19:03:52 -4598.872084c -4.77  -3.11
iter:   4 19:04:49 -4598.868048c -5.10  -3.21
iter:   5 19:05:45 -4598.865663c -4.66  -3.33
iter:   6 19:06:50 -4598.865161c -5.11  -3.65
iter:   7 19:07:47 -4598.865752c -5.58  -3.81
iter:   8 19:08:52 -4598.864953c -5.70  -3.94
iter:   9 19:09:55 -4598.864840c -6.13  -4.20c
iter:  10 19:10:52 -4598.864845c -6.65  -4.29c
iter:  11 19:12:13 -4598.864831c -6.76  -4.32c
iter:  12 19:13:31 -4598.864820c -7.48c -4.50c

Converged after 12 iterations.

Dipole moment: (-49.121738, -32.944073, -0.009913) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2606927.690960)

Kinetic:       +529.870505
Potential:     -555.416516
External:        +0.000000
XC:            -4572.247311
Entropy (-ST):   -0.547228
Local:           -0.797885
--------------------------
Free energy:   -4599.138434
Extrapolated:  -4598.864820

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   344     -0.21672    1.93945
  0   345     -0.10912    1.83221
  0   346     -0.05672    1.73213
  0   347      0.15633    0.86882

  1   344     -0.01616    1.62336
  1   345      0.05074    1.37651
  1   346      0.09016    1.19629
  1   347      0.29242    0.32908


Fermi level: 0.12994

No gap

Forces in eV/Ang:
  0 Cu   -0.00478   -0.00520   -0.00562
  1 Cu   -0.00119   -0.00311    0.00090
  2 Cu    0.00970    0.00251    0.00256
  3 Cu   -0.00422    0.00221    0.00505
  4 Cu   -0.00569    0.00116    0.00914
  5 Cu   -0.00689    0.00010   -0.00065
  6 Cu   -0.00206    0.00569    0.00217
  7 Cu   -0.00881   -0.00658    0.00116
  8 Cu   -0.00523    0.00101    0.00552
  9 Cu    0.00491    0.00045   -0.00010
 10 Cu   -0.00831   -0.00097   -0.00380
 11 Cu   -0.00679   -0.00500    0.00486
 12 Cu    0.00508   -0.00461   -0.00139
 13 Cu    0.00691   -0.00153   -0.00364
 14 Cu   -0.00228   -0.00473   -0.00515
 15 Cu   -0.00279    0.00100   -0.00373
 16 Cu   -0.00399    0.00301   -0.00299
 17 Cu   -0.01056   -0.00088   -0.00240
 18 Cu    0.00034   -0.01057   -0.00444
 19 Cu    0.00730   -0.00273    0.00005
 20 Cu    0.00237   -0.01041    0.00539
 21 Cu    0.01219   -0.00759    0.01029
 22 Cu   -0.00313   -0.00459    0.00442
 23 Cu    0.00167   -0.00598   -0.00815
 24 Cu   -0.00471    0.00520    0.00370
 25 Cu   -0.00484    0.00195   -0.00791
 26 Cu   -0.00423   -0.00248   -0.00261
 27 Cu   -0.00365    0.00769   -0.00660
 28 Cu   -0.00912    0.01131    0.00088
 29 Cu   -0.01320    0.00646   -0.00712
 30 Cu    0.00770    0.00019    0.00297
 31 Cu    0.00882   -0.00242   -0.00133
 32 Cu   -0.00537   -0.00521    0.00635
 33 Cu    0.00475    0.00558    0.00800
 34 Cu    0.00073    0.00333    0.00736
 35 Cu    0.00373    0.00153    0.00076
 36 Cu    0.00167    0.00706    0.00214
 37 Cu    0.00200   -0.00010   -0.00296
 38 Cu   -0.00965    0.00371   -0.00368
 39 Cu   -0.00154   -0.00175    0.00335
 40 Cu   -0.00147    0.00589   -0.00825
 41 Cu    0.00224    0.01104    0.00505
 42 Cu    0.00493    0.00820   -0.00584
 43 Cu    0.00635    0.00728   -0.00963
 44 Cu    0.00597   -0.00024   -0.00149
 45 Cu    0.00648    0.00035   -0.00177
 46 Cu    0.00340    0.00136   -0.01140
 47 Cu    0.00571    0.00248   -0.00232
 48 Cu    0.00043   -0.00456    0.00244
 49 Cu   -0.00209    0.00323    0.00168
 50 Cu    0.00064   -0.00409    0.00383
 51 Cu    0.00032   -0.00262   -0.01110
 52 Cu    0.00398    0.00093    0.00012
 53 Cu   -0.00863   -0.00027   -0.00003
 54 Cl    0.00189   -0.01733    0.00309
 55 Cl    0.00499   -0.02178    0.01679
 56 Cl   -0.00228   -0.00757   -0.01271
 57 Cl    0.01563    0.00333    0.01124
 58 Cl   -0.00852   -0.00514    0.00085
 59 Cl    0.01026    0.01013   -0.00270
 60 Cl    0.00416    0.01475    0.00556
 61 Cl   -0.00411   -0.01077    0.00264
 62 Cl   -0.00137    0.00165   -0.01153
 63 Cl    0.00570   -0.00755    0.00905
 64 Cl    0.01017    0.00172   -0.00283
 65 Cl   -0.01509   -0.00759    0.00478
 66 Cl   -0.01107   -0.01492    0.00618
 67 Cl    0.00789    0.01137   -0.00414

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:   613.699   613.694   0.5% |
 Symmetrize density:                         0.005     0.005   0.0% |
Forces:                                   2645.500  2645.500   2.0% ||
Hamiltonian:                               990.709     2.158   0.0% |
 Atomic:                                    52.198    23.789   0.0% |
  XC Correction:                            28.408    28.408   0.0% |
 Calculate atomic Hamiltonians:            246.425   246.425   0.2% |
 Communicate:                                9.106     9.106   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.706     0.706   0.0% |
 XC 3D grid:                               680.115    99.470   0.1% |
  VdW-DF integral:                         580.646    23.601   0.0% |
   Convolution:                             36.723    36.723   0.0% |
   FFT:                                     19.894    19.894   0.0% |
   gather:                                 211.091   211.091   0.2% |
   hmm1:                                    12.176    12.176   0.0% |
   hmm2:                                    29.090    29.090   0.0% |
   iFFT:                                    20.519    20.519   0.0% |
   potential:                              222.567     2.743   0.0% |
    collect:                                33.004    33.004   0.0% |
    p1:                                    101.135   101.135   0.1% |
    p2:                                     40.549    40.549   0.0% |
    sum:                                    45.136    45.136   0.0% |
   splines:                                  4.985     4.985   0.0% |
LCAO initialization:                       273.496     0.531   0.0% |
 LCAO eigensolver:                          11.950     0.003   0.0% |
  Blacs Orbital Layouts:                     0.822     0.001   0.0% |
   General diagonalize:                      0.805     0.805   0.0% |
   Redistribute coefs:                       0.010     0.010   0.0% |
   Send coefs to domains:                    0.006     0.006   0.0% |
  Calculate projections:                     0.023     0.023   0.0% |
  Distribute overlap matrix:                10.652     0.001   0.0% |
   Scalapack redistribute:                   0.022     0.022   0.0% |
   blocked summation:                       10.629    10.629   0.0% |
  Potential matrix:                          0.289     0.289   0.0% |
  SparseAtomicCorrection:                    0.027     0.027   0.0% |
  Sum over cells:                            0.134     0.134   0.0% |
 LCAO to grid:                             258.342   258.342   0.2% |
 Set positions (LCAO WFS):                   2.673     0.063   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.098     0.098   0.0% |
  ST tci:                                    0.421     0.421   0.0% |
  Scalapack redistribute:                    0.029     0.029   0.0% |
  blocked summation:                         1.896     1.896   0.0% |
  mktci:                                     0.163     0.163   0.0% |
PWDescriptor:                                0.794     0.794   0.0% |
Redistribute:                                0.775     0.775   0.0% |
SCF-cycle:                               127479.938  4835.862   3.6% ||
 Davidson:                               93101.092 24036.464  18.1% |------|
  Apply H:                                9159.846  8998.018   6.8% |--|
   HMM T:                                  161.827   161.827   0.1% |
  Subspace diag:                         15861.302     0.478   0.0% |
   calc_h_matrix:                        11635.285  2622.445   2.0% ||
    Apply H:                              9012.840  8843.519   6.7% |--|
     HMM T:                                169.321   169.321   0.1% |
   diagonalize:                            511.637   511.637   0.4% |
   rotate_psi:                            3713.902  3713.902   2.8% ||
  calc. matrices:                        34181.200 16490.131  12.4% |----|
   Apply H:                              17691.069 17371.895  13.1% |----|
    HMM T:                                 319.174   319.174   0.2% |
  diagonalize:                            3046.803  3046.803   2.3% ||
  rotate_psi:                             6815.477  6815.477   5.1% |-|
 Density:                                10766.120     0.102   0.0% |
  Atomic density matrices:                  39.484    39.484   0.0% |
  Mix:                                    5472.819  5472.819   4.1% |-|
  Multipole moments:                         2.164     2.164   0.0% |
  Pseudo density:                         5251.551  5251.469   4.0% |-|
   Symmetrize density:                       0.083     0.083   0.0% |
 Hamiltonian:                            18292.817    38.690   0.0% |
  Atomic:                                  853.755   316.409   0.2% |
   XC Correction:                          537.346   537.346   0.4% |
  Calculate atomic Hamiltonians:          4570.677  4570.677   3.4% ||
  Communicate:                             143.145   143.145   0.1% |
  Poisson:                                  12.353    12.353   0.0% |
  XC 3D grid:                            12674.198  1813.550   1.4% ||
   VdW-DF integral:                      10860.647   422.643   0.3% |
    Convolution:                           660.768   660.768   0.5% |
    FFT:                                   356.135   356.135   0.3% |
    gather:                               4243.959  4243.959   3.2% ||
    hmm1:                                  214.956   214.956   0.2% |
    hmm2:                                  513.854   513.854   0.4% |
    iFFT:                                  371.379   371.379   0.3% |
    potential:                            4076.930    49.429   0.0% |
     collect:                              612.208   612.208   0.5% |
     p1:                                  1871.583  1871.583   1.4% ||
     p2:                                   727.208   727.208   0.5% |
     sum:                                  816.502   816.502   0.6% |
    splines:                                 0.024     0.024   0.0% |
 Orthonormalize:                           484.047     0.044   0.0% |
  calc_s_matrix:                            65.077    65.077   0.0% |
  inverse-cholesky:                         16.813    16.813   0.0% |
  projections:                             304.484   304.484   0.2% |
  rotate_psi_s:                             97.630    97.630   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                     802.506   802.506   0.6% |
-------------------------------------------------------------------
Total:                                             132807.418 100.0%

Memory usage: 1.38 GiB
Date: Mon Oct 10 19:13:55 2022
