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

User:   thorkong@node048.cluster
Date:   Mon Oct 17 14:30:18 2022
Arch:   x86_64
Pid:    39479
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: -2657147.488543

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): 54614, 54705
  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*45*175 grid
  Fine grid: 90*90*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*90*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: 241.39 MiB
  Calculator: 833.66 MiB
    Density: 42.61 MiB
      Arrays: 17.67 MiB
      Localized functions: 18.14 MiB
      Mixer: 6.80 MiB
    Hamiltonian: 12.00 MiB
      Arrays: 11.56 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.44 MiB
    Wavefunctions: 779.06 MiB
      Arrays psit_nG: 363.94 MiB
      Eigensolver: 397.14 MiB
      Projections: 2.01 MiB
      Projectors: 2.09 MiB
      PW-descriptor: 13.88 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: 72
Number of atomic orbitals: 1044
Number of bands in calculation: 436
Number of valence electrons: 720
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Cu     2.884162   -0.011729   10.033678    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.175487    2.207390    9.968025    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.268779    0.005327   10.035957    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.563079    2.250160   10.040939    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.905835    3.013667   12.132731    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.587256    0.751197   12.155983    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.501600    3.021336   12.124235    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.203724    0.772150   12.120007    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.509809    1.511263   14.273560    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.817749    3.779201   14.272965    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895657    1.507106   14.282845    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204745    3.779097   14.275593    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.898323   -0.006205   16.439255    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202828    2.263486   16.411249    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.271173   -0.001683   16.415015    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.580207    2.267720   16.418056    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.898773    3.019517   18.534881    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.574509    0.759578   18.535562    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.517461    3.017381   18.557838    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.218777    0.769327   18.565915    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.482458    1.472743   20.721328    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.840691    3.826186   20.718062    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.872766    1.512688   20.651496    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.179191    3.794081   20.647081    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.533098    4.559222    9.954112    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.867968    4.534051   10.029210    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.213127    5.276205   12.126541    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.799507    5.268601   12.115394    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.121886    6.047639   14.244202    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.516666    6.046671   14.278211    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.511110    4.531825   16.410270    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.888634    4.532926   16.406558    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.204789    5.283723   18.534523    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.814487    5.265823   18.565627    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.131354    6.045561   20.650058    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.501317    6.065983   20.648502    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.515639   -0.030915   10.037620    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.838300    2.241957   10.038361    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.121401    3.021170   12.150082    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.815400    0.755845   12.149679    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.132578    1.510559   14.278234    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.440817    3.775125   14.268637    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.504098   -0.004613   16.403245    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.816730    2.264183   16.407976    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.113114    3.026556   18.553628    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.806143    0.763216   18.553497    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.148557    1.500971   20.654047    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.453486    3.785452   20.645604    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.143342    4.522704   10.030314    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.444142    5.279553   12.148158    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.750397    6.043904   14.266863    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.125450    4.536072   16.403731    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.432612    5.289470   18.528114    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.748665    6.030225   20.646267    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.147134    2.664301   22.667231    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.853098    3.366848    8.014863    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.101076    4.907838   23.055936    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.915929    1.127744    7.628448    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.857645    5.743262    7.623330    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.077612    0.292715   23.096412    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.840254    4.930032   23.057792    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.176970    1.105521    7.627990    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.525825    5.890548    7.624209    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.377612    0.192715   23.096412    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.535671    2.617828   22.668468    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.796854    2.949642    7.999351    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.285427    1.026889    7.992637    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.486022    4.935873   23.094060    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.801022    2.643212   23.059825    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.215523    3.392105    7.625075    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.191735    5.816905    7.623769    ( 0.0000,  0.0000,  0.0000)
  71 Cl     4.727612    0.242715   23.096412    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:36:42 -5979.115635
iter:   2 14:37:42 -6453.525680  +2.04  -0.51
iter:   3 14:38:40 -5180.177087  +2.08  -0.48
iter:   4 14:39:36 -6618.372226  +1.56  -0.77
iter:   5 14:40:33 -4933.788872  +0.45  -0.51
iter:   6 14:41:29 -4805.655864  +0.29  -1.05
iter:   7 14:42:31 -4781.411964  -0.59  -1.26
iter:   8 14:43:27 -4735.051096  -1.15  -1.26
iter:   9 14:44:24 -4728.425648  -0.95  -1.45
iter:  10 14:45:34 -4726.369302  -1.66  -1.41
iter:  11 14:46:40 -4740.110326  -1.99  -1.48
iter:  12 14:47:48 -4767.854453  -2.06  -1.45
iter:  13 14:48:45 -4728.680130  -1.94  -1.35
iter:  14 14:49:41 -4769.770327  -1.03  -1.45
iter:  15 14:50:37 -4723.094058  -1.39  -1.19
iter:  16 14:51:33 -4720.722550  -2.86  -1.52
iter:  17 14:52:30 -4716.841469  -2.50  -1.58
iter:  18 14:53:26 -4716.659739  -2.79  -1.66
iter:  19 14:54:22 -4716.830617c -2.78  -1.68
iter:  20 14:55:20 -4716.447573  -2.32  -1.69
iter:  21 14:56:17 -4715.412622  -2.84  -1.84
iter:  22 14:57:13 -4715.013490  -3.55  -2.08
iter:  23 14:58:10 -4714.976185  -3.43  -2.19
iter:  24 14:59:07 -4715.123151c -3.41  -2.35
iter:  25 15:00:03 -4714.888011c -4.00  -2.31
iter:  26 15:01:00 -4714.819444c -3.81  -2.52
iter:  27 15:01:56 -4714.876932c -4.30  -2.65
iter:  28 15:02:53 -4714.816786c -3.72  -2.58
iter:  29 15:03:50 -4714.794862c -4.86  -2.73
iter:  30 15:04:46 -4714.790626c -4.63  -2.91
iter:  31 15:05:42 -4714.788982c -5.15  -3.18
iter:  32 15:06:39 -4714.788948c -5.81  -3.36
iter:  33 15:07:47 -4714.789207c -5.80  -3.40
iter:  34 15:08:56 -4714.788685c -6.14  -3.46
iter:  35 15:09:54 -4714.790413c -5.49  -3.43
iter:  36 15:10:51 -4714.789827c -6.20  -3.46
iter:  37 15:11:55 -4714.789647c -6.46  -3.47
iter:  38 15:12:53 -4714.789192c -6.40  -3.48
iter:  39 15:13:51 -4714.788398c -6.45  -3.70
iter:  40 15:14:49 -4714.787960c -6.58  -4.01c
iter:  41 15:15:46 -4714.788048c -7.54c -4.35c

Converged after 41 iterations.

Dipole moment: (-32.059149, -32.756266, -0.186790) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +694.097416
Potential:     -666.223040
External:        +0.000000
XC:            -4741.388123
Entropy (-ST):   -0.849322
Local:           -0.849641
--------------------------
Free energy:   -4715.212709
Extrapolated:  -4714.788048

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.79869    1.24854
  0   359      1.80966    1.19643
  0   360      1.85243    0.98514
  0   361      1.87253    0.88516

  1   358      1.54096    1.91255
  1   359      1.84001    1.04722
  1   360      1.89483    0.77700
  1   361      1.95708    0.50846


Fermi level: 1.84946

No gap

Forces in eV/Ang:
  0 Cu   -0.00252   -0.18313    0.66410
  1 Cu    0.16083    0.21447    0.44097
  2 Cu   -0.04769   -0.25807    0.37124
  3 Cu    0.28364    0.09474    0.66032
  4 Cu   -0.06072    0.01791   -0.04801
  5 Cu   -0.03911    0.00782   -0.11250
  6 Cu   -0.00211   -0.03082   -0.09042
  7 Cu    0.01733   -0.06836    0.04571
  8 Cu    0.01309   -0.01061    0.02728
  9 Cu    0.00974    0.00164   -0.02599
 10 Cu    0.00688    0.00185   -0.01272
 11 Cu    0.00610   -0.00085   -0.01976
 12 Cu   -0.01333    0.00040   -0.06150
 13 Cu   -0.00964   -0.00337    0.00033
 14 Cu    0.00250   -0.00713    0.00230
 15 Cu   -0.00526   -0.00497   -0.04614
 16 Cu   -0.03565    0.01856   -0.01811
 17 Cu    0.07203    0.00550    0.12489
 18 Cu   -0.02084    0.01332    0.05234
 19 Cu   -0.05408   -0.04938    0.01528
 20 Cu    0.16419    0.02495   -0.29325
 21 Cu   -0.02923   -0.08379   -0.34539
 22 Cu   -0.00565   -0.10712   -0.18187
 23 Cu    0.16426    0.07259   -0.20101
 24 Cu   -0.04401   -0.12664    0.29319
 25 Cu    0.15086   -0.07769    0.05143
 26 Cu   -0.03362    0.02963   -0.04995
 27 Cu    0.05025    0.07595   -0.08069
 28 Cu    0.01142   -0.01228    0.06576
 29 Cu   -0.00726   -0.01265   -0.00207
 30 Cu    0.00006    0.01052    0.00251
 31 Cu    0.01052    0.01017   -0.03568
 32 Cu   -0.01382   -0.02908    0.12397
 33 Cu    0.01950    0.06877    0.04340
 34 Cu   -0.02031    0.01420   -0.08152
 35 Cu    0.03838   -0.04048   -0.07557
 36 Cu   -0.00262    0.01171    0.12621
 37 Cu   -0.35345   -0.01544    0.60924
 38 Cu    0.03307   -0.00946    0.00019
 39 Cu   -0.00940    0.01226   -0.12626
 40 Cu   -0.01287   -0.01184    0.01620
 41 Cu   -0.01322    0.00420    0.03726
 42 Cu    0.00191    0.00329   -0.00081
 43 Cu    0.01113    0.01100    0.03661
 44 Cu    0.08011    0.00093    0.06088
 45 Cu    0.01950   -0.03539    0.06917
 46 Cu   -0.14563    0.10922    0.00660
 47 Cu   -0.17619    0.01170   -0.05675
 48 Cu   -0.04281    0.20137    0.16983
 49 Cu   -0.04392    0.01354   -0.09643
 50 Cu    0.00240    0.00973    0.01026
 51 Cu   -0.02091   -0.00981    0.00295
 52 Cu    0.02334   -0.03183    0.12113
 53 Cu   -0.04187    0.13998   -0.13529
 54 Cl    0.41635   -0.66144   -0.34405
 55 Cl    0.55137    0.52695    0.29402
 56 Cl   -0.26986   -0.44773    0.26703
 57 Cl    0.03156   -1.65031   -1.48629
 58 Cl   -0.71802   -1.07257   -0.12704
 59 Cl    0.58485    0.43125    0.24351
 60 Cl    0.03330   -0.50002    0.27812
 61 Cl   -0.81434    0.50925   -0.48425
 62 Cl    0.29181   -2.34904   -0.46939
 63 Cl   -0.04827    1.12943    0.26549
 64 Cl   -0.31133   -0.23362   -0.46113
 65 Cl   -2.88561    4.15990    0.15412
 66 Cl    3.25192    1.48138    0.37970
 67 Cl   -0.48744   -0.34719    0.32181
 68 Cl   -0.40601   -0.30548    0.09498
 69 Cl    1.35087    0.69744   -0.51063
 70 Cl   -1.05683   -2.16934   -0.79039
 71 Cl    0.44695    0.80470    0.21790

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.884062   -0.018960   10.059901    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.181838    2.215858    9.985437    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.266896   -0.004863   10.050616    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.574279    2.253901   10.067012    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.903437    3.014374   12.130835    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.585712    0.751506   12.151541    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.501517    3.020119   12.120665    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.204408    0.769451   12.121812    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.510326    1.510844   14.274637    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.818134    3.779266   14.271939    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895929    1.507179   14.282343    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204986    3.779063   14.274813    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.897797   -0.006189   16.436827    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202447    2.263353   16.411262    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.271272   -0.001965   16.415106    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.579999    2.267524   16.416234    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.897366    3.020250   18.534166    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.577353    0.759795   18.540493    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.516638    3.017907   18.559904    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.216642    0.767377   18.566518    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.488941    1.473728   20.709749    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.839537    3.822877   20.704424    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.872543    1.508458   20.644315    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.185677    3.796947   20.639144    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.531360    4.554222    9.965689    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.873925    4.530983   10.031241    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.211799    5.277375   12.124569    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.801491    5.271600   12.112208    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.122337    6.047154   14.246798    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.516379    6.046172   14.278129    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.511112    4.532240   16.410369    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.889049    4.533328   16.405149    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.204243    5.282575   18.539418    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.815257    5.268538   18.567341    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.130552    6.046122   20.646839    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.502833    6.064385   20.645518    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.515536   -0.030453   10.042603    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.824344    2.241347   10.062417    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.122707    3.020796   12.150089    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.815029    0.756329   12.144694    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.132070    1.510091   14.278874    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.440295    3.775291   14.270108    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.504173   -0.004483   16.403213    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.817170    2.264618   16.409422    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.116277    3.026593   18.556032    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.806913    0.761819   18.556228    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.142807    1.505284   20.654308    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.446529    3.785914   20.643363    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.141652    4.530655   10.037020    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.442408    5.280087   12.144351    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.750492    6.044288   14.267268    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.124624    4.535685   16.403848    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.433534    5.288213   18.532897    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.747012    6.035752   20.640925    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.163574    2.638184   22.653646    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.874869    3.387655    8.026472    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.090420    4.890160   23.066479    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.917175    1.062580    7.569761    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.829293    5.700911    7.618314    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.100705    0.309744   23.106027    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.841569    4.910288   23.068773    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.144815    1.125629    7.608869    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.537347    5.797794    7.605674    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.375706    0.237312   23.106895    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.523378    2.608603   22.650260    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.682913    3.113899    8.005436    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.413832    1.085382    8.007630    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.466775    4.922164   23.106767    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.784990    2.631149   23.063576    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.268864    3.419645    7.604912    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.150005    5.731247    7.592560    ( 0.0000,  0.0000,  0.0000)
  71 Cl     4.745260    0.274490   23.105016    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:17:25 -4718.347526  -1.74
iter:   2 15:18:22 -4722.045978  -2.30  -2.10
iter:   3 15:19:17 -4718.968608  -2.54  -1.74
iter:   4 15:20:12 -4717.113907  -3.36  -1.94
iter:   5 15:21:08 -4717.673942  -2.98  -2.37
iter:   6 15:22:04 -4716.876160  -4.03  -2.13
iter:   7 15:23:02 -4716.715229  -4.11  -2.51
iter:   8 15:23:58 -4716.712028c -4.09  -2.90
iter:   9 15:24:54 -4716.709602c -4.75  -3.05
iter:  10 15:25:50 -4716.708102c -4.63  -3.09
iter:  11 15:26:45 -4716.703282c -5.31  -3.23
iter:  12 15:27:41 -4716.707795c -5.60  -3.35
iter:  13 15:28:38 -4716.702839c -5.22  -3.25
iter:  14 15:29:34 -4716.702658c -6.03  -3.67
iter:  15 15:30:29 -4716.702501c -6.41  -3.81
iter:  16 15:31:26 -4716.702627c -6.72  -3.93
iter:  17 15:32:23 -4716.702691c -6.43  -4.01c
iter:  18 15:33:18 -4716.702462c -6.84  -4.05c
iter:  19 15:34:13 -4716.702615c -7.17  -3.99
iter:  20 15:35:05 -4716.702515c -7.38  -4.31c
iter:  21 15:36:01 -4716.702552c -7.51c -4.44c

Converged after 21 iterations.

Dipole moment: (-38.780138, -34.332903, -0.049008) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +678.699124
Potential:     -655.874921
External:        +0.000000
XC:            -4738.298413
Entropy (-ST):   -0.874328
Local:           -0.791178
--------------------------
Free energy:   -4717.139716
Extrapolated:  -4716.702552

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.69603    1.24667
  0   359      1.70694    1.19482
  0   360      1.74599    1.00208
  0   361      1.77258    0.86987

  1   358      1.41756    1.92806
  1   359      1.74108    1.02661
  1   360      1.80838    0.69969
  1   361      1.85792    0.49384


Fermi level: 1.74641

No gap

Forces in eV/Ang:
  0 Cu   -0.02903   -0.06108    0.16036
  1 Cu    0.12140    0.16596    0.38514
  2 Cu    0.00265   -0.08413    0.09428
  3 Cu    0.06875    0.02789    0.12279
  4 Cu   -0.03660    0.02540    0.02482
  5 Cu   -0.03905    0.00546   -0.01216
  6 Cu   -0.02113   -0.01474    0.00192
  7 Cu    0.02247   -0.04768    0.10115
  8 Cu    0.01350   -0.00843    0.01971
  9 Cu    0.00322    0.00152   -0.02910
 10 Cu    0.00467    0.00025   -0.01777
 11 Cu    0.00408    0.00023   -0.02406
 12 Cu   -0.01445    0.00155   -0.04442
 13 Cu   -0.00649   -0.00186    0.00327
 14 Cu    0.00249   -0.00731    0.01950
 15 Cu   -0.00381   -0.00792   -0.03245
 16 Cu   -0.02753    0.01687   -0.02814
 17 Cu    0.04402    0.00512    0.08429
 18 Cu   -0.01640    0.00638    0.00373
 19 Cu   -0.03487   -0.03817   -0.01465
 20 Cu    0.10501    0.01146   -0.26977
 21 Cu   -0.03631   -0.05173   -0.26512
 22 Cu   -0.01167   -0.08505   -0.15860
 23 Cu    0.11842    0.06908   -0.11414
 24 Cu   -0.04332   -0.03431    0.25699
 25 Cu    0.10017   -0.06179   -0.01649
 26 Cu   -0.02274    0.01078   -0.00069
 27 Cu    0.03939    0.03823    0.01633
 28 Cu    0.01294   -0.01068    0.05689
 29 Cu   -0.00762   -0.00903   -0.01022
 30 Cu   -0.00269    0.00851    0.00857
 31 Cu    0.00913    0.01269   -0.01658
 32 Cu   -0.00650   -0.01824    0.07414
 33 Cu    0.01461    0.05601    0.00726
 34 Cu   -0.01091    0.00619    0.00122
 35 Cu    0.01279   -0.03162    0.00876
 36 Cu    0.02636    0.02387   -0.01464
 37 Cu   -0.09955   -0.04299    0.19114
 38 Cu    0.02443    0.00345    0.05434
 39 Cu   -0.01305    0.00684   -0.04790
 40 Cu   -0.01169   -0.01455    0.01133
 41 Cu   -0.00633    0.00824    0.02985
 42 Cu    0.00522   -0.00023    0.01599
 43 Cu    0.00709    0.00819    0.03955
 44 Cu    0.06661   -0.00684    0.02358
 45 Cu    0.02346   -0.02310    0.02693
 46 Cu   -0.10210    0.06411    0.03077
 47 Cu   -0.11479    0.02748   -0.00553
 48 Cu   -0.01105    0.05036   -0.00237
 49 Cu   -0.04353    0.00201   -0.07091
 50 Cu   -0.00022    0.00663   -0.01189
 51 Cu   -0.01516   -0.00635    0.01508
 52 Cu    0.01807   -0.02608    0.07926
 53 Cu   -0.02596    0.09691   -0.02708
 54 Cl    0.16273   -0.38664   -0.41273
 55 Cl    0.29275    0.43055    0.36290
 56 Cl   -0.22770   -0.21174    0.23306
 57 Cl   -0.02345   -0.33029   -0.78235
 58 Cl   -0.38479   -0.46523   -0.15955
 59 Cl    0.41978    0.19784    0.24363
 60 Cl   -0.03431   -0.30041    0.22041
 61 Cl   -0.17369   -0.17167   -0.40885
 62 Cl    0.00273   -0.88241   -0.44039
 63 Cl    0.08197    0.66065    0.24172
 64 Cl   -0.18847   -0.13520   -0.53236
 65 Cl   -1.13128    2.01241    0.39761
 66 Cl    1.11084    0.36099    0.44799
 67 Cl   -0.27681   -0.19543    0.29717
 68 Cl   -0.28117   -0.19497    0.13711
 69 Cl    0.34999    0.19695   -0.31243
 70 Cl   -0.08137   -1.11346   -0.46553
 71 Cl    0.31662    0.46465    0.20863

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.879706   -0.022430   10.063142    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.195243    2.234357   10.030182    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.268828   -0.009457   10.053137    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.575702    2.255130   10.064633    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.899788    3.017683   12.136167    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.580995    0.752090   12.153285    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.498355    3.018853   12.123853    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.207288    0.764353   12.135809    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.511969    1.509896   14.276776    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.818314    3.779446   14.268324    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.896423    1.507157   14.280034    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.205414    3.779126   14.271769    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.896014   -0.005965   16.432006    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.201765    2.263176   16.411751    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.271572   -0.002854   16.418013    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.579585    2.266472   16.412752    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894299    3.022233   18.530445    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.581775    0.760401   18.549378    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.514799    3.018456   18.558799    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.213044    0.763125   18.563789    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.499733    1.474681   20.677907    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.834924    3.817655   20.674962    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.870939    1.498890   20.625898    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.198516    3.805180   20.628135    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.526148    4.553034    9.995579    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.884405    4.524027   10.027074    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.209401    5.278073   12.126063    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.805902    5.275010   12.117288    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.123949    6.045916   14.253388    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.515447    6.045196   14.276633    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.510699    4.533205   16.411599    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.890109    4.534942   16.403757    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.203692    5.280719   18.546780    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.816866    5.274897   18.567060    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.129535    6.046613   20.649637    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.503558    6.060848   20.649278    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.519649   -0.027179   10.036324    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.820448    2.235271   10.072120    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.125382    3.021626   12.158389    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.813336    0.756982   12.141415    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.130695    1.508247   14.280087    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439750    3.776415   14.273477    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.504911   -0.004624   16.405683    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.817896    2.265516   16.414294    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.123892    3.025517   18.557686    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.809874    0.759421   18.558129    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.131865    1.511585   20.658799    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.434626    3.789739   20.644336    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.141333    4.531903   10.031219    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.437161    5.279961   12.136601    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.750381    6.044990   14.265122    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.122977    4.535028   16.406059    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.435548    5.285246   18.541132    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.744384    6.046081   20.641118    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.175113    2.600270   22.601579    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.901957    3.436587    8.072524    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.064259    4.872135   23.093550    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.912581    1.064950    7.497782    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.793475    5.664152    7.597996    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.146137    0.326172   23.135467    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.835259    4.880385   23.093556    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.144347    1.083081    7.561887    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.528419    5.738152    7.553395    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.389781    0.302119   23.135339    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.504541    2.595421   22.583659    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.602416    3.288262    8.061274    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.479473    1.093115    8.063944    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.440077    4.903412   23.141882    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.755016    2.611132   23.081490    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.279094    3.427410    7.573511    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.171414    5.630535    7.546719    ( 0.0000,  0.0000,  0.0000)
  71 Cl     4.779340    0.319739   23.129926    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:37:27 -4718.253756  -1.84
iter:   2 15:38:24 -4722.072067  -2.53  -2.25
iter:   3 15:39:21 -4717.795138  -2.98  -1.76
iter:   4 15:40:17 -4717.728912  -3.64  -2.40
iter:   5 15:41:14 -4717.621275c -3.57  -2.48
iter:   6 15:42:10 -4717.611196c -4.29  -2.66
iter:   7 15:43:06 -4717.641649c -4.01  -2.78
iter:   8 15:44:02 -4717.607827c -5.12  -2.73
iter:   9 15:44:58 -4717.586322c -4.64  -2.89
iter:  10 15:45:51 -4717.582813c -5.36  -3.18
iter:  11 15:46:48 -4717.581349c -5.56  -3.34
iter:  12 15:47:44 -4717.580209c -5.52  -3.52
iter:  13 15:48:39 -4717.580655c -6.35  -3.67
iter:  14 15:49:35 -4717.580523c -6.70  -3.80
iter:  15 15:50:31 -4717.580837c -6.05  -3.83
iter:  16 15:51:26 -4717.580641c -7.14  -4.00
iter:  17 15:52:22 -4717.580446c -6.96  -4.11c
iter:  18 15:53:18 -4717.580473c -6.76  -4.19c
iter:  19 15:54:14 -4717.580504c -7.76c -4.46c

Converged after 19 iterations.

Dipole moment: (-42.238365, -35.013951, 0.002069) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +671.465564
Potential:     -651.312664
External:        +0.000000
XC:            -4736.550065
Entropy (-ST):   -0.896973
Local:           -0.734853
--------------------------
Free energy:   -4718.028990
Extrapolated:  -4717.580504

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.59278    1.35896
  0   359      1.61975    1.23626
  0   360      1.65372    1.07085
  0   361      1.69436    0.86852

  1   358      1.35839    1.91340
  1   359      1.69171    0.88158
  1   360      1.71547    0.76660
  1   361      1.77234    0.52068


Fermi level: 1.66792

No gap

Forces in eV/Ang:
  0 Cu   -0.02893   -0.02025    0.09355
  1 Cu    0.07014    0.07320    0.23517
  2 Cu    0.01582   -0.00898   -0.04760
  3 Cu    0.00938   -0.00575   -0.05011
  4 Cu   -0.05363    0.01250    0.04034
  5 Cu   -0.01199    0.00987   -0.02029
  6 Cu    0.01763   -0.01104    0.09577
  7 Cu    0.00249   -0.04626    0.07315
  8 Cu    0.01631   -0.00608    0.03834
  9 Cu   -0.00089   -0.00136    0.00647
 10 Cu   -0.00372   -0.00253   -0.00055
 11 Cu   -0.00089    0.00421    0.00858
 12 Cu   -0.01469    0.00280   -0.02159
 13 Cu   -0.00510   -0.00029   -0.01050
 14 Cu    0.00385   -0.00563    0.02587
 15 Cu   -0.00215   -0.01059   -0.01720
 16 Cu   -0.00944    0.01825   -0.03809
 17 Cu   -0.00356   -0.00574    0.02262
 18 Cu   -0.01141    0.00599   -0.08421
 19 Cu   -0.00378   -0.03119   -0.05796
 20 Cu   -0.00299   -0.03520   -0.26185
 21 Cu   -0.01744    0.01452   -0.16687
 22 Cu   -0.03762   -0.06717   -0.16214
 23 Cu    0.03526    0.07420   -0.04386
 24 Cu   -0.01470    0.08095    0.33866
 25 Cu    0.02750   -0.00454   -0.02986
 26 Cu   -0.02238    0.01643    0.01605
 27 Cu    0.02785    0.03418    0.02039
 28 Cu    0.01483   -0.01311    0.04648
 29 Cu   -0.00828   -0.00210    0.00326
 30 Cu   -0.00344    0.00686   -0.00077
 31 Cu    0.00242    0.01556   -0.00141
 32 Cu    0.00294    0.00326    0.02141
 33 Cu    0.00570    0.03566   -0.01510
 34 Cu   -0.00468   -0.00490    0.06173
 35 Cu   -0.01054   -0.00826    0.07869
 36 Cu    0.02874    0.01618   -0.04312
 37 Cu    0.01276   -0.06764    0.01479
 38 Cu    0.01621   -0.00447    0.01583
 39 Cu   -0.01202    0.00343   -0.02455
 40 Cu   -0.01064   -0.01376    0.01922
 41 Cu   -0.00229    0.01494    0.02679
 42 Cu    0.00885   -0.01003    0.02061
 43 Cu    0.00731    0.00475    0.02096
 44 Cu    0.03970   -0.01301   -0.01797
 45 Cu    0.02841   -0.01686   -0.02698
 46 Cu   -0.02185    0.00863    0.04233
 47 Cu   -0.01771    0.02714    0.05435
 48 Cu    0.03851    0.05180    0.11388
 49 Cu   -0.02634   -0.00224   -0.07301
 50 Cu   -0.00627    0.00101   -0.01983
 51 Cu   -0.00340   -0.00132    0.02170
 52 Cu    0.01023   -0.00528    0.04141
 53 Cu   -0.00491    0.02522    0.06415
 54 Cl   -0.02617    0.06162   -0.53417
 55 Cl   -0.30294   -0.20276    0.29909
 56 Cl   -0.08773   -0.02381    0.20883
 57 Cl   -0.05851   -0.02946   -0.50181
 58 Cl    0.05590   -0.01471   -0.35634
 59 Cl    0.19397   -0.00598    0.28588
 60 Cl   -0.05565   -0.11527    0.19933
 61 Cl   -0.00202    0.25550   -0.32960
 62 Cl    0.13889   -0.39688   -0.43251
 63 Cl    0.14167    0.08955    0.26755
 64 Cl   -0.13298   -0.01433   -0.65310
 65 Cl   -0.45466    0.28138    0.61762
 66 Cl    0.29030    0.09010    0.55943
 67 Cl   -0.08491   -0.07223    0.30153
 68 Cl   -0.04480   -0.06790    0.24490
 69 Cl    0.28030    0.02017   -0.32987
 70 Cl   -0.03064   -0.08666   -0.54709
 71 Cl    0.10041    0.10606    0.27131

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.872764   -0.026367   10.074624    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.212818    2.255175   10.089628    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.272666   -0.011932   10.045240    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.576115    2.254419   10.051459    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.890013    3.021453   12.145726    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.576570    0.753857   12.152099    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.499024    3.016643   12.140552    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.209319    0.754824   12.154946    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.515307    1.508483   14.283579    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.818231    3.779346   14.267219    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.896133    1.506758   14.278611    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.205505    3.779792   14.271288    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.892833   -0.005416   16.426246    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.200653    2.263047   16.410500    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.272310   -0.004187   16.423612    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.579046    2.264292   16.408366    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.891246    3.026030   18.522643    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.583505    0.759890   18.557383    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.512116    3.019592   18.545340    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.210619    0.756219   18.553446    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.504875    1.469908   20.621515    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.829693    3.817125   20.634403    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.864433    1.483769   20.591783    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.210570    3.820742   20.616181    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.521050    4.565081   10.062111    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.893944    4.519573   10.019758    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.204837    5.280736   12.129680    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.812407    5.281666   12.123958    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.127059    6.043296   14.263887    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.513697    6.044367   14.276204    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.509937    4.534743   16.412227    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.891050    4.538169   16.402922    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.203876    5.280245   18.553674    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.818572    5.283636   18.564373    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.128349    6.046100   20.661010    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.502199    6.057711   20.663710    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.526447   -0.022846   10.025260    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.822235    2.221636   10.076314    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.129209    3.021540   12.165844    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.810577    0.757812   12.136592    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.128360    1.505156   14.283568    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439162    3.779288   14.279267    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.506661   -0.006215   16.410254    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.819351    2.266700   16.420156    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.133929    3.022927   18.555655    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.815768    0.755684   18.554865    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.122841    1.516034   20.667777    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.425819    3.796030   20.653332    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.147104    4.539008   10.043351    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.430322    5.279463   12.121669    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.749371    6.045508   14.260804    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.121596    4.534492   16.410608    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.438149    5.282843   18.551535    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.742312    6.055261   20.651594    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.175648    2.590304   22.492832    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.870329    3.433384    8.143174    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.036931    4.860424   23.139341    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.900900    1.072827    7.388985    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.784324    5.646308    7.533673    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.198984    0.332606   23.194251    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.822932    4.848183   23.136460    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.149073    1.091250    7.487398    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.541519    5.658086    7.460346    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.419697    0.347941   23.190659    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.475319    2.586699   22.449149    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.504457    3.410206    8.185908    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.541609    1.101525    8.178808    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.414254    4.883446   23.205965    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.732564    2.590754   23.128083    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.317984    3.430628    7.508764    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.186986    5.569781    7.442814    ( 0.0000,  0.0000,  0.0000)
  71 Cl     4.812269    0.358056   23.183931    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:55:41 -4719.083752  -1.65
iter:   2 15:56:36 -4720.112382  -2.64  -2.20
iter:   3 15:57:32 -4719.001340  -3.10  -1.97
iter:   4 15:58:28 -4718.687236  -3.34  -2.20
iter:   5 15:59:24 -4718.435074  -3.35  -2.33
iter:   6 16:00:20 -4718.436421c -4.07  -2.59
iter:   7 16:01:17 -4718.387450c -3.94  -2.62
iter:   8 16:02:12 -4718.376833c -4.53  -2.86
iter:   9 16:03:07 -4718.375344c -4.44  -2.99
iter:  10 16:04:04 -4718.367032c -5.10  -3.02
iter:  11 16:05:00 -4718.366078c -5.79  -3.33
iter:  12 16:05:57 -4718.366309c -5.44  -3.41
iter:  13 16:06:55 -4718.365660c -6.03  -3.56
iter:  14 16:07:52 -4718.365361c -6.89  -3.66
iter:  15 16:08:48 -4718.365395c -6.44  -3.77
iter:  16 16:09:45 -4718.365284c -6.35  -3.83
iter:  17 16:10:42 -4718.365413c -6.59  -3.97
iter:  18 16:11:38 -4718.365329c -6.96  -4.07c
iter:  19 16:12:39 -4718.365323c -7.56c -4.18c

Converged after 19 iterations.

Dipole moment: (-44.528868, -34.475546, 0.060416) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +665.526218
Potential:     -647.759032
External:        +0.000000
XC:            -4735.024193
Entropy (-ST):   -0.906001
Local:           -0.655317
--------------------------
Free energy:   -4718.818324
Extrapolated:  -4718.365323

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.47108    1.48554
  0   359      1.52626    1.24899
  0   360      1.56795    1.04585
  0   361      1.60623    0.85547

  1   358      1.31573    1.86351
  1   359      1.55366    1.11678
  1   360      1.58641    0.95362
  1   361      1.69969    0.45388


Fermi level: 1.57712

No gap

Forces in eV/Ang:
  0 Cu   -0.03261   -0.01983    0.11637
  1 Cu    0.02797   -0.00245    0.24653
  2 Cu   -0.00183    0.02025   -0.10366
  3 Cu   -0.01050    0.00247   -0.12443
  4 Cu   -0.04417    0.00135    0.04654
  5 Cu   -0.00576    0.01146   -0.01109
  6 Cu    0.05354   -0.02572    0.18913
  7 Cu    0.00161   -0.01503    0.05331
  8 Cu    0.01137   -0.01118    0.05464
  9 Cu    0.00432   -0.00049    0.04206
 10 Cu   -0.01208   -0.00495    0.01101
 11 Cu   -0.01270    0.01061    0.04097
 12 Cu   -0.00996   -0.00212    0.00134
 13 Cu   -0.00734   -0.00091   -0.03530
 14 Cu    0.00222   -0.00478    0.00874
 15 Cu    0.00092   -0.00816   -0.00262
 16 Cu    0.01029    0.02033   -0.05142
 17 Cu   -0.05394   -0.02578   -0.05231
 18 Cu   -0.01743    0.01981   -0.16532
 19 Cu    0.01000   -0.02984   -0.11702
 20 Cu   -0.11216   -0.10748   -0.22198
 21 Cu    0.04838    0.10586   -0.14519
 22 Cu   -0.10568   -0.15163   -0.30329
 23 Cu    0.00706    0.11993   -0.10108
 24 Cu   -0.02325    0.04075    0.12493
 25 Cu   -0.03623    0.05444   -0.03465
 26 Cu   -0.04093    0.03043    0.06506
 27 Cu    0.01888    0.02920    0.12699
 28 Cu    0.01311   -0.01036    0.02046
 29 Cu   -0.01043    0.00665    0.00927
 30 Cu   -0.00055    0.01177   -0.01623
 31 Cu   -0.00528    0.01625    0.01441
 32 Cu    0.01070    0.02498   -0.01524
 33 Cu   -0.00613    0.02003   -0.01791
 34 Cu    0.00233   -0.01385    0.07567
 35 Cu   -0.02271    0.01955    0.09643
 36 Cu    0.01858   -0.00311   -0.08799
 37 Cu    0.03338   -0.13085    0.07364
 38 Cu    0.00349   -0.02687    0.00648
 39 Cu   -0.00664   -0.00440   -0.00225
 40 Cu   -0.00478   -0.00976    0.00596
 41 Cu   -0.00221    0.01540    0.01179
 42 Cu    0.01266   -0.02025    0.00971
 43 Cu    0.01244   -0.00270   -0.01214
 44 Cu    0.01815   -0.01018   -0.03768
 45 Cu    0.03721   -0.02081   -0.06980
 46 Cu    0.02501   -0.02164    0.04962
 47 Cu    0.05832    0.00356    0.08504
 48 Cu    0.14544    0.17077    0.35299
 49 Cu    0.02266    0.00732   -0.00605
 50 Cu   -0.00966   -0.00443   -0.02264
 51 Cu    0.00862    0.00616    0.02530
 52 Cu    0.00092    0.01294    0.02978
 53 Cu    0.00669   -0.02422    0.08881
 54 Cl    0.04164    0.22491   -0.74025
 55 Cl   -0.29114    0.13738    0.44801
 56 Cl    0.08361   -0.00874    0.22441
 57 Cl    0.09173    0.09942   -0.42059
 58 Cl    0.21423    0.22408   -0.63318
 59 Cl    0.02891   -0.08070    0.40953
 60 Cl   -0.04034   -0.03480    0.29777
 61 Cl    0.05514    0.21408   -0.38116
 62 Cl    0.18246   -0.00950   -0.45185
 63 Cl    0.00618   -0.18521    0.33215
 64 Cl   -0.11214    0.06175   -0.71575
 65 Cl    0.52231   -0.75538    0.67095
 66 Cl   -0.38806   -0.35765    0.71822
 67 Cl    0.00051    0.00171    0.36586
 68 Cl    0.13001    0.04177    0.45005
 69 Cl   -0.27319   -0.20082   -0.47670
 70 Cl   -0.20306    0.53575   -0.86043
 71 Cl   -0.09056    0.02617    0.41044

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.865821   -0.030304   10.086106    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.230393    2.275993   10.149073    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.276504   -0.014407   10.037344    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.576529    2.253709   10.038284    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.880238    3.025223   12.155285    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.572146    0.755624   12.150913    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.499692    3.014433   12.157252    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.211349    0.745295   12.174082    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.518644    1.507071   14.290381    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.818147    3.779245   14.266115    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895844    1.506359   14.277189    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.205597    3.780458   14.270806    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.889651   -0.004867   16.420486    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.199541    2.262917   16.409248    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.273047   -0.005520   16.429211    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.578507    2.262113   16.403980    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.888193    3.029827   18.514841    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.585236    0.759380   18.565388    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.509433    3.020727   18.531882    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.208195    0.749313   18.543104    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.510016    1.465136   20.565124    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.824463    3.816596   20.593845    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.857926    1.468648   20.557668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.222625    3.836303   20.604227    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.515953    4.577128   10.128643    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.903484    4.515120   10.012443    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.200272    5.283398   12.133298    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.818912    5.288322   12.130628    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.130168    6.040676   14.274386    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.511947    6.043538   14.275775    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.509174    4.536282   16.412855    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.891991    4.541397   16.402087    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.204060    5.279770   18.560568    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.820279    5.292375   18.561687    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.127163    6.045587   20.672384    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.500839    6.054575   20.678142    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.533245   -0.018513   10.014196    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.824023    2.208001   10.080507    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.133036    3.021454   12.173299    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.807819    0.758641   12.131769    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.126025    1.502065   14.287048    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.438575    3.782161   14.285058    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.508410   -0.007805   16.414825    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.820805    2.267884   16.426018    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.143965    3.020336   18.553624    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.821661    0.751946   18.551602    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.113817    1.520482   20.676755    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.417013    3.802321   20.662329    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.152875    4.546112   10.055484    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.423484    5.278965   12.106738    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.748360    6.046027   14.256486    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.120215    4.533956   16.415157    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.440751    5.280440   18.561937    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.740240    6.064441   20.662070    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.176183    2.580338   22.384084    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.838701    3.430180    8.213824    ( 0.0000,  0.0000,  0.0000)
  56 Cl    10.009602    4.848712   23.185132    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.889220    1.080704    7.280188    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.775174    5.628463    7.469351    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.251830    0.339040   23.253035    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.810606    4.815982   23.179365    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.153798    1.099419    7.412909    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.554619    5.578020    7.367297    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.449613    0.393764   23.245979    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.446096    2.577978   22.314640    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.406499    3.532150    8.310543    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.603746    1.109935    8.293673    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.388430    4.863480   23.270048    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.710112    2.570376   23.174676    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.356873    3.433846    7.444017    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.202558    5.509026    7.338910    ( 0.0000,  0.0000,  0.0000)
  71 Cl     4.845198    0.396373   23.237936    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:14:17 -4719.551086  -1.65
iter:   2 16:15:13 -4720.474273  -2.74  -2.24
iter:   3 16:16:10 -4719.231333  -3.26  -2.02
iter:   4 16:17:06 -4719.067499  -3.18  -2.35
iter:   5 16:18:02 -4718.951564c -4.07  -2.43
iter:   6 16:18:58 -4718.896451c -3.78  -2.59
iter:   7 16:19:55 -4718.876304c -4.11  -2.73
iter:   8 16:20:52 -4718.868892c -4.57  -2.89
iter:   9 16:21:49 -4718.867381c -4.57  -3.02
iter:  10 16:22:46 -4718.868933c -4.81  -3.09
iter:  11 16:23:43 -4718.860758c -4.85  -3.10
iter:  12 16:24:40 -4718.860794c -5.69  -3.49
iter:  13 16:25:38 -4718.860140c -6.24  -3.54
iter:  14 16:26:35 -4718.859954c -5.88  -3.65
iter:  15 16:27:32 -4718.860028c -6.64  -3.84
iter:  16 16:28:29 -4718.859959c -6.38  -3.91
iter:  17 16:29:26 -4718.859993c -6.83  -3.97
iter:  18 16:30:23 -4718.859938c -7.01  -4.15c
iter:  19 16:31:18 -4718.860003c -7.44c -4.25c

Converged after 19 iterations.

Dipole moment: (-45.010704, -33.304057, 0.098617) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +664.714146
Potential:     -648.124811
External:        +0.000000
XC:            -4734.393650
Entropy (-ST):   -0.896459
Local:           -0.607458
--------------------------
Free energy:   -4719.308232
Extrapolated:  -4718.860003

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.40026    1.45464
  0   359      1.45394    1.21857
  0   360      1.50446    0.96957
  0   361      1.53769    0.80587

  1   358      1.26785    1.81860
  1   359      1.43090    1.32509
  1   360      1.49317    1.02597
  1   361      1.61987    0.45762


Fermi level: 1.49837

No gap

Forces in eV/Ang:
  0 Cu   -0.08713   -0.06810    0.21948
  1 Cu   -0.00403   -0.03837    0.34489
  2 Cu   -0.02423    0.04591   -0.12879
  3 Cu   -0.02649    0.01324   -0.14570
  4 Cu   -0.03502   -0.00585    0.06539
  5 Cu    0.00166    0.00868    0.00513
  6 Cu    0.10155   -0.03134    0.30986
  7 Cu   -0.00060    0.01619    0.04070
  8 Cu    0.00653   -0.01338    0.06697
  9 Cu    0.01147   -0.00050    0.08262
 10 Cu   -0.02168   -0.00573    0.02605
 11 Cu   -0.02588    0.01683    0.07480
 12 Cu   -0.00558   -0.00556    0.02111
 13 Cu   -0.01074   -0.00016   -0.05806
 14 Cu    0.00181   -0.00186   -0.01319
 15 Cu    0.00525   -0.00607    0.01606
 16 Cu    0.03400    0.02218   -0.06587
 17 Cu   -0.11775   -0.06018   -0.14604
 18 Cu   -0.02409    0.03771   -0.24840
 19 Cu    0.01806   -0.03478   -0.19203
 20 Cu   -0.24350   -0.22379   -0.22320
 21 Cu    0.13792    0.23896   -0.16047
 22 Cu   -0.24208   -0.39215   -0.61995
 23 Cu    0.03201    0.23904   -0.22723
 24 Cu   -0.03861    0.00521   -0.07146
 25 Cu   -0.10083    0.11255   -0.01571
 26 Cu   -0.07886    0.05220    0.14239
 27 Cu    0.01837    0.02731    0.26928
 28 Cu    0.00896   -0.00917   -0.00095
 29 Cu   -0.01169    0.01426    0.02045
 30 Cu    0.00228    0.01467   -0.02803
 31 Cu   -0.01234    0.01428    0.03426
 32 Cu    0.02073    0.05780   -0.06116
 33 Cu   -0.01683    0.01013   -0.02797
 34 Cu    0.00875   -0.02170    0.08248
 35 Cu   -0.03405    0.04814    0.11322
 36 Cu    0.01189   -0.02985   -0.12297
 37 Cu    0.06614   -0.25534    0.17847
 38 Cu   -0.01590   -0.04611   -0.00982
 39 Cu   -0.00226   -0.02262    0.03297
 40 Cu    0.00118   -0.00317   -0.01019
 41 Cu   -0.00214    0.01459   -0.00309
 42 Cu    0.01678   -0.02871   -0.00190
 43 Cu    0.01764   -0.01109   -0.04444
 44 Cu   -0.00409   -0.00947   -0.06103
 45 Cu    0.05931   -0.03266   -0.12401
 46 Cu    0.06742   -0.04772    0.04764
 47 Cu    0.12184   -0.01454    0.11104
 48 Cu    0.44045    0.45322    0.90400
 49 Cu    0.08458    0.02301    0.07055
 50 Cu   -0.01438   -0.01179   -0.01926
 51 Cu    0.02083    0.01227    0.02824
 52 Cu   -0.01094    0.03533    0.01992
 53 Cu    0.01819   -0.07280    0.10483
 54 Cl    0.17427    0.36318   -0.84452
 55 Cl   -0.19579    0.55313    0.53595
 56 Cl    0.25597   -0.06983    0.22678
 57 Cl    0.23758    0.26130   -0.30206
 58 Cl    0.21005    0.36768   -0.87693
 59 Cl   -0.04217   -0.10443    0.51341
 60 Cl   -0.06575   -0.02742    0.40207
 61 Cl    0.17094    0.25708   -0.41585
 62 Cl    0.15167    0.32882   -0.51233
 63 Cl   -0.13462   -0.42729    0.39791
 64 Cl   -0.13697    0.22866   -0.37564
 65 Cl    1.31224   -1.69826    0.28265
 66 Cl   -0.95202   -0.91165    0.54348
 67 Cl    0.02370    0.02770    0.39930
 68 Cl    0.32443    0.18549    0.66938
 69 Cl   -0.79413   -0.52882   -0.59382
 70 Cl   -0.38024    1.12662   -1.22647
 71 Cl   -0.27633    0.03301    0.55963

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.854038   -0.039595   10.114405    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.251533    2.300045   10.236149    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.279174   -0.017741   10.026890    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.578438    2.254595   10.023523    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.867523    3.029437   12.168441    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.566686    0.757992   12.149162    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.504631    3.010265   12.188397    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.213951    0.734937   12.197955    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.522720    1.504776   14.301012    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.818702    3.779157   14.268081    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.894671    1.505696   14.276506    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204607    3.781923   14.273184    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.885758   -0.004525   16.414337    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.197722    2.262722   16.405345    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.273953   -0.007162   16.434778    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.578092    2.259402   16.399329    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.885892    3.035193   18.503101    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.582808    0.756203   18.569183    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.505125    3.023832   18.506855    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.205570    0.739585   18.523346    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.506963    1.450226   20.489853    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.824572    3.825650   20.537641    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.839771    1.432719   20.489798    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.239697    3.865125   20.578155    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.507829    4.588497   10.200483    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.911393    4.514112   10.004080    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.191306    5.288910   12.143361    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.827498    5.297571   12.149906    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.134103    6.037278   14.286624    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.509415    6.043100   14.276060    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.508439    4.538767   16.412393    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892625    4.545687   16.402308    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.205011    5.281446   18.566928    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.821648    5.303307   18.557974    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.126029    6.044248   20.687563    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.498302    6.052736   20.698074    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.541325   -0.014887    9.997396    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.825263    2.181205   10.099779    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.136896    3.019262   12.181636    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.804562    0.758646   12.126764    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.123375    1.498382   14.290470    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.437680    3.785983   14.291662    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.511104   -0.010760   16.419770    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.823315    2.268809   16.430980    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.155845    3.017095   18.549474    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.831043    0.745952   18.543377    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.104880    1.524672   20.688865    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.410414    3.808746   20.676354    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.178749    4.576329   10.110487    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.419255    5.279619   12.092723    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.746661    6.046196   14.250951    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.119349    4.533795   16.421470    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.443401    5.278919   18.575751    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.738223    6.073159   20.676531    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.190025    2.575912   22.223010    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.805586    3.463658    8.320141    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.987382    4.827036   23.248776    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.887831    1.086560    7.131327    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.764290    5.612634    7.358718    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.315591    0.346867   23.343418    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.794321    4.773103   23.247928    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.159274    1.118547    7.306373    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.576521    5.481901    7.236605    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.475667    0.439918   23.327517    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.404379    2.575722   22.145708    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.329836    3.639546    8.460839    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.661414    1.090658    8.448022    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.355025    4.838602   23.362071    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.694362    2.552565   23.256846    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.373603    3.419955    7.341142    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.194511    5.465772    7.162047    ( 0.0000,  0.0000,  0.0000)
  71 Cl     4.874878    0.450567   23.324698    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:32:44 -4721.390130  -1.41
iter:   2 16:33:40 -4723.491452  -2.40  -2.02
iter:   3 16:34:36 -4721.540508  -2.75  -1.81
iter:   4 16:35:35 -4720.550800  -2.93  -1.99
iter:   5 16:36:32 -4719.972063  -3.01  -2.16
iter:   6 16:37:29 -4719.894904  -4.08  -2.46
iter:   7 16:38:26 -4719.861343c -3.42  -2.56
iter:   8 16:39:23 -4719.834462c -4.12  -2.69
iter:   9 16:40:21 -4719.841535c -4.62  -2.83
iter:  10 16:41:18 -4719.829292c -4.76  -2.82
iter:  11 16:42:14 -4719.820180c -4.39  -2.93
iter:  12 16:43:10 -4719.818829c -5.50  -3.15
iter:  13 16:44:06 -4719.817051c -4.97  -3.24
iter:  14 16:45:01 -4719.816825c -5.99  -3.51
iter:  15 16:45:52 -4719.816741c -6.05  -3.62
iter:  16 16:46:45 -4719.816414c -5.68  -3.60
iter:  17 16:47:43 -4719.816423c -6.77  -3.87
iter:  18 16:48:42 -4719.816353c -6.79  -3.93
iter:  19 16:49:59 -4719.816449c -6.25  -3.95
iter:  20 16:51:04 -4719.816413c -7.10  -4.21c
iter:  21 16:52:01 -4719.816421c -7.27  -4.26c
iter:  22 16:52:59 -4719.816388c -7.61c -4.34c

Converged after 22 iterations.

Dipole moment: (-43.749546, -31.294990, 0.153901) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +663.918269
Potential:     -649.230873
External:        +0.000000
XC:            -4733.539559
Entropy (-ST):   -0.880368
Local:           -0.524041
--------------------------
Free energy:   -4720.256572
Extrapolated:  -4719.816388

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.30639    1.39733
  0   359      1.35289    1.18576
  0   360      1.42801    0.81453
  0   361      1.44844    0.71805

  1   358      1.17985    1.78302
  1   359      1.28205    1.49461
  1   360      1.38414    1.03172
  1   361      1.51737    0.43890


Fermi level: 1.39048

No gap

Forces in eV/Ang:
  0 Cu   -0.26925   -0.24613    0.48217
  1 Cu   -0.04790   -0.05104    0.29690
  2 Cu   -0.05039    0.06132   -0.11868
  3 Cu   -0.03673    0.04261   -0.11156
  4 Cu   -0.04206    0.00027    0.12114
  5 Cu   -0.00681    0.00876    0.03935
  6 Cu    0.16964    0.01661    0.45041
  7 Cu    0.00473    0.03589    0.05665
  8 Cu   -0.00065   -0.02066    0.07385
  9 Cu    0.03011   -0.00148    0.15050
 10 Cu   -0.03383   -0.00604    0.04311
 11 Cu   -0.04290    0.02156    0.11453
 12 Cu   -0.00027   -0.01385    0.01919
 13 Cu   -0.01712    0.00107   -0.09021
 14 Cu    0.00048    0.00145   -0.06753
 15 Cu    0.00879    0.00036    0.02589
 16 Cu    0.05147    0.03009   -0.09749
 17 Cu   -0.24898   -0.12777   -0.35504
 18 Cu   -0.02291    0.04846   -0.31725
 19 Cu    0.03309   -0.05541   -0.32421
 20 Cu   -0.44898   -0.40938   -0.28060
 21 Cu    0.28811    0.49307   -0.31201
 22 Cu   -0.34381   -0.66319   -0.84650
 23 Cu    0.12292    0.36924   -0.38668
 24 Cu    0.06988    0.01641   -0.21201
 25 Cu   -0.13013    0.13871   -0.01293
 26 Cu   -0.09901    0.06389    0.22247
 27 Cu   -0.03033    0.00440    0.44496
 28 Cu    0.00546   -0.00321   -0.00700
 29 Cu   -0.01659    0.02769    0.04578
 30 Cu    0.00609    0.02331   -0.05219
 31 Cu   -0.02193    0.01043    0.04695
 32 Cu    0.02433    0.11921   -0.15494
 33 Cu   -0.02639    0.01959   -0.06908
 34 Cu    0.02362   -0.03847    0.07697
 35 Cu   -0.05310    0.06792    0.11933
 36 Cu    0.02428   -0.02673   -0.14665
 37 Cu    0.12343   -0.26419    0.18176
 38 Cu   -0.03344   -0.06885    0.00337
 39 Cu    0.00408   -0.07399    0.10965
 40 Cu    0.01054    0.00488   -0.02828
 41 Cu   -0.00475    0.00629   -0.01154
 42 Cu    0.02269   -0.03821   -0.03303
 43 Cu    0.02726   -0.02263   -0.08818
 44 Cu   -0.00978   -0.01140   -0.09936
 45 Cu    0.08600   -0.05021   -0.19509
 46 Cu    0.08697   -0.06964    0.02709
 47 Cu    0.18183   -0.03688    0.10975
 48 Cu    0.71355    0.59286    1.21646
 49 Cu    0.22192    0.08551    0.27974
 50 Cu   -0.01956   -0.01227    0.01313
 51 Cu    0.03553    0.01902    0.02471
 52 Cu   -0.02542    0.05406    0.01189
 53 Cu    0.02485   -0.11083    0.11141
 54 Cl    0.31879    0.35993   -0.55702
 55 Cl   -0.31608    0.56004    0.68227
 56 Cl    0.35636   -0.15472    0.20086
 57 Cl    0.23090    0.52325   -0.12926
 58 Cl   -0.04699    0.47048   -1.04398
 59 Cl    0.02819   -0.03109    0.53853
 60 Cl   -0.05670   -0.15569    0.45429
 61 Cl    0.23169    0.34591   -0.38913
 62 Cl   -0.03322    0.63183   -0.66753
 63 Cl   -0.26456   -0.53394    0.44243
 64 Cl   -0.19924    0.36209    0.36017
 65 Cl    1.64489   -2.00059   -0.25461
 66 Cl   -1.13761   -1.12452   -0.06457
 67 Cl    0.00168   -0.00210    0.40565
 68 Cl    0.42916    0.32000    0.92372
 69 Cl   -0.96185   -0.92105   -0.67851
 70 Cl   -0.11346    1.19526   -1.39289
 71 Cl   -0.43134    0.19455    0.66592

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.842254   -0.048887   10.142704    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.272673    2.324096   10.323224    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.281844   -0.021075   10.016436    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.580348    2.255480   10.008762    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.854808    3.033652   12.181597    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.561227    0.760361   12.147412    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.509571    3.006098   12.219543    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.216554    0.724579   12.221828    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.526797    1.502481   14.311643    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.819256    3.779069   14.270047    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.893498    1.505033   14.275823    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.203617    3.783387   14.275563    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.881866   -0.004183   16.408188    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.195904    2.262528   16.401442    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.274858   -0.008803   16.440346    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.577677    2.256691   16.394677    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.883591    3.040559   18.491361    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.580380    0.753026   18.572978    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.500818    3.026936   18.481828    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.202946    0.729856   18.503588    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.503909    1.435317   20.414583    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.824680    3.834704   20.481436    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.821617    1.396791   20.421928    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.256769    3.893947   20.552084    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.499706    4.599867   10.272323    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.919302    4.513105    9.995718    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.182340    5.294422   12.153424    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.836084    5.306820   12.169184    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.138037    6.033880   14.298861    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.506882    6.042662   14.276345    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.507704    4.541252   16.411932    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.893260    4.549978   16.402528    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.205962    5.283122   18.573289    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.823016    5.314238   18.554262    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.124895    6.042909   20.702742    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.495766    6.050897   20.718006    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.549405   -0.011261    9.980596    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.826502    2.154410   10.119052    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.140755    3.017069   12.189974    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.801306    0.758651   12.121760    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.120726    1.494699   14.293891    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.436785    3.789804   14.298266    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.513798   -0.013715   16.424714    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.825824    2.269733   16.435942    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.167725    3.013853   18.545323    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.840424    0.739958   18.535153    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.095943    1.528862   20.700975    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.403816    3.815170   20.690380    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.204624    4.606545   10.165490    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.415026    5.280272   12.078709    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.744962    6.046365   14.245416    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.118482    4.533635   16.427784    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.446052    5.277397   18.589565    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.736207    6.081876   20.690992    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.203867    2.571485   22.061936    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.772470    3.497136    8.426459    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.965161    4.805359   23.312420    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.886441    1.092416    6.982467    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.753406    5.596804    7.248086    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.379352    0.354695   23.433801    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.778035    4.730224   23.316490    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.164750    1.137675    7.199837    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.598423    5.385782    7.105913    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.501720    0.486072   23.409055    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.362662    2.573467   21.976777    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.253174    3.746942    8.611135    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.719082    1.071382    8.602372    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.321620    4.813723   23.454094    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.678611    2.534755   23.339016    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.390333    3.406064    7.238268    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.186465    5.422518    6.985183    ( 0.0000,  0.0000,  0.0000)
  71 Cl     4.904558    0.504761   23.411460    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:54:24 -4721.909511  -1.39
iter:   2 16:55:21 -4723.106386  -2.52  -2.06
iter:   3 16:56:27 -4721.849964  -2.84  -1.89
iter:   4 16:57:33 -4720.541030  -2.85  -2.05
iter:   5 16:58:58 -4720.474971  -3.46  -2.44
iter:   6 16:59:54 -4720.427232c -4.31  -2.48
iter:   7 17:00:57 -4720.397895c -3.41  -2.56
iter:   8 17:01:58 -4720.365740c -4.24  -2.62
iter:   9 17:02:55 -4720.346587c -4.37  -2.72
iter:  10 17:03:51 -4720.369448c -4.49  -2.86
iter:  11 17:04:48 -4720.340375c -4.41  -2.75
iter:  12 17:05:45 -4720.332950c -5.31  -3.02
iter:  13 17:06:42 -4720.331129c -5.52  -3.21
iter:  14 17:07:39 -4720.330687c -5.13  -3.34
iter:  15 17:08:36 -4720.330266c -5.87  -3.48
iter:  16 17:09:33 -4720.330230c -6.01  -3.70
iter:  17 17:10:31 -4720.330321c -6.54  -3.76
iter:  18 17:11:27 -4720.329965c -6.43  -3.83
iter:  19 17:12:24 -4720.330063c -6.69  -3.99
iter:  20 17:13:21 -4720.330090c -6.72  -4.11c
iter:  21 17:14:18 -4720.330154c -6.83  -4.21c
iter:  22 17:15:15 -4720.330054c -7.02  -4.24c
iter:  23 17:16:11 -4720.330021c -7.31  -4.34c
iter:  24 17:17:04 -4720.330059c -8.40c -4.66c

Converged after 24 iterations.

Dipole moment: (-41.498568, -29.042387, 0.213473) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +671.738882
Potential:     -657.182224
External:        +0.000000
XC:            -4733.985549
Entropy (-ST):   -0.880439
Local:           -0.460949
--------------------------
Free energy:   -4720.770278
Extrapolated:  -4720.330059

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.27234    1.24045
  0   359      1.30131    1.10005
  0   360      1.36581    0.78144
  0   361      1.38291    0.70174

  1   358      1.08918    1.82138
  1   359      1.21689    1.47963
  1   360      1.31663    1.02380
  1   361      1.45445    0.41812


Fermi level: 1.32139

No gap

Forces in eV/Ang:
  0 Cu   -0.59334   -0.56318    0.90256
  1 Cu   -0.09149   -0.04501    0.28441
  2 Cu   -0.09428    0.08015   -0.07019
  3 Cu   -0.05129    0.06864   -0.01208
  4 Cu   -0.07115    0.02090    0.19702
  5 Cu   -0.02329    0.00777    0.07079
  6 Cu    0.27539    0.08951    0.63884
  7 Cu    0.00779    0.05250    0.07948
  8 Cu   -0.01026   -0.02969    0.07772
  9 Cu    0.05284    0.00306    0.22388
 10 Cu   -0.04507   -0.00489    0.06388
 11 Cu   -0.05917    0.02434    0.15359
 12 Cu    0.00367   -0.02152    0.01830
 13 Cu   -0.02479    0.00075   -0.11601
 14 Cu    0.00264    0.00439   -0.11974
 15 Cu    0.01180    0.00546    0.03919
 16 Cu    0.07202    0.03896   -0.13951
 17 Cu   -0.44771   -0.23312   -0.66457
 18 Cu   -0.02136    0.06505   -0.38501
 19 Cu    0.04321   -0.09162   -0.49468
 20 Cu   -0.70897   -0.71171   -0.44864
 21 Cu    0.52091    0.94008   -0.63445
 22 Cu   -0.47670   -1.14223   -1.17719
 23 Cu    0.27248    0.60002   -0.58956
 24 Cu    0.19916    0.06893   -0.32721
 25 Cu   -0.15342    0.15649    0.00135
 26 Cu   -0.14275    0.08170    0.32899
 27 Cu   -0.07594   -0.01751    0.64522
 28 Cu    0.00097    0.00013   -0.01024
 29 Cu   -0.02119    0.04067    0.06560
 30 Cu    0.00825    0.03464   -0.07713
 31 Cu   -0.03040    0.00667    0.05712
 32 Cu    0.02978    0.20165   -0.27129
 33 Cu   -0.03689    0.04811   -0.12929
 34 Cu    0.03515   -0.06175    0.04463
 35 Cu   -0.06788    0.09617    0.10732
 36 Cu    0.08666   -0.05168   -0.11349
 37 Cu    0.20523   -0.20340    0.14572
 38 Cu   -0.05765   -0.09113    0.01994
 39 Cu    0.01441   -0.13560    0.19128
 40 Cu    0.02166    0.01092   -0.04277
 41 Cu   -0.00874   -0.00361   -0.01447
 42 Cu    0.02804   -0.04622   -0.06475
 43 Cu    0.03799   -0.03592   -0.13290
 44 Cu   -0.00849   -0.02137   -0.15261
 45 Cu    0.13530   -0.07930   -0.29262
 46 Cu    0.15111   -0.12253   -0.05128
 47 Cu    0.18724   -0.01589    0.06581
 48 Cu    1.16460    0.73122    1.54741
 49 Cu    0.42850    0.17760    0.58631
 50 Cu   -0.02669   -0.00920    0.04859
 51 Cu    0.04985    0.02533    0.02302
 52 Cu   -0.04308    0.07912    0.00661
 53 Cu    0.03256   -0.14991    0.09402
 54 Cl    0.45487    0.21291    0.59549
 55 Cl   -0.67929    0.49358    0.63375
 56 Cl    0.37490   -0.34414    0.12573
 57 Cl    0.16850    0.73039    0.08739
 58 Cl   -0.44353    0.63750   -1.05651
 59 Cl    0.17557    0.10582    0.45356
 60 Cl   -0.04248   -0.25632    0.38745
 61 Cl    0.26510    0.41716   -0.27710
 62 Cl   -0.21848    0.71327   -0.85881
 63 Cl   -0.27874   -0.46143    0.43281
 64 Cl   -0.25993    0.63995    1.80742
 65 Cl    1.66983   -2.10210   -1.20444
 66 Cl   -0.98038   -1.14149   -1.24974
 67 Cl   -0.08997   -0.07648    0.34534
 68 Cl    0.45472    0.37982    1.01386
 69 Cl   -0.93143   -1.19981   -0.77137
 70 Cl    0.22900    1.02775   -1.32472
 71 Cl   -0.54803    0.35419    0.64409

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.812402   -0.076063   10.198480    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.291228    2.347903   10.412591    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.281870   -0.023284   10.007051    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.581843    2.258468    9.998327    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.840052    3.038728   12.199855    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.554952    0.762866   12.147399    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.521660    3.005629   12.265276    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.219363    0.715232   12.247550    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.530475    1.499472   14.323589    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.821325    3.779079   14.277740    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.891289    1.504327   14.276738    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.201246    3.785297   14.281483    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.878146   -0.004415   16.402013    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.193470    2.262360   16.394914    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.275838   -0.010279   16.442297    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.577520    2.254251   16.390848    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.882863    3.046826   18.476279    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.565592    0.743355   18.557918    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.496310    3.031376   18.449236    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.201351    0.717662   18.471393    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.482658    1.401462   20.327882    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.839032    3.869948   20.406640    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.792979    1.331362   20.328341    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.282411    3.937715   20.511268    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.499306    4.614014   10.337416    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.924622    4.514725    9.987811    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.170302    5.301608   12.171097    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.841815    5.315145   12.203461    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.141878    6.030616   14.311069    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.503867    6.043248   14.278448    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.507178    4.544595   16.409487    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.893166    4.554241   16.403808    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.207433    5.290264   18.572100    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.823575    5.326759   18.546816    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.124693    6.039973   20.717680    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.491718    6.051122   20.739197    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.560214   -0.008618    9.963155    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.832576    2.126635   10.139910    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.143160    3.012822   12.198995    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.798536    0.754644   12.122058    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.118713    1.491390   14.296282    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.435620    3.793244   14.304645    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.517084   -0.017611   16.427591    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.829249    2.269743   16.437553    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.179630    3.010045   18.537388    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.853111    0.731949   18.519872    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.090436    1.530110   20.710380    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.400541    3.821529   20.704244    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.259406    4.651246   10.252376    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.423138    5.286400   12.082280    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.742663    6.046514   14.241940    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.118789    4.534026   16.434294    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.447570    5.277701   18.603402    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.734825    6.087387   20.706360    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.228968    2.566176   21.938474    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.718127    3.530512    8.542420    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.949079    4.773335   23.376084    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.884586    1.112433    6.839163    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.722867    5.592655    7.120513    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.451208    0.368850   23.528813    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.761766    4.678469   23.389648    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.173135    1.170283    7.092096    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.611597    5.299296    6.955928    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.522271    0.527540   23.497302    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.314395    2.587218   21.874218    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.193408    3.829077    8.717307    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.774236    1.039869    8.704498    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.283893    4.784948   23.549967    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.670303    2.524821   23.440774    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.400504    3.365977    7.121021    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.191916    5.385185    6.788774    ( 0.0000,  0.0000,  0.0000)
  71 Cl     4.922878    0.570888   23.508186    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:18:16 -4726.842913  -1.28
iter:   2 17:19:03 -4730.816655  -1.71  -1.76
iter:   3 17:19:51 -4722.881327  -2.37  -1.63
iter:   4 17:20:47 -4721.771605  -3.20  -2.03
iter:   5 17:21:44 -4721.520713  -3.75  -2.24
iter:   6 17:22:49 -4721.392792  -3.01  -2.38
iter:   7 17:23:45 -4721.363375c -3.59  -2.57
iter:   8 17:24:42 -4721.351632c -4.04  -2.68
iter:   9 17:25:52 -4721.359481c -4.02  -2.72
iter:  10 17:26:59 -4721.343321c -4.36  -2.79
iter:  11 17:28:03 -4721.332009c -5.38  -2.96
iter:  12 17:29:00 -4721.329363c -4.68  -3.12
iter:  13 17:29:56 -4721.327277c -5.75  -3.21
iter:  14 17:30:53 -4721.327139c -5.99  -3.39
iter:  15 17:31:50 -4721.327377c -5.57  -3.48
iter:  16 17:32:47 -4721.327266c -6.25  -3.68
iter:  17 17:33:44 -4721.327303c -6.10  -3.81
iter:  18 17:34:40 -4721.327185c -6.74  -3.92
iter:  19 17:35:36 -4721.327239c -7.21  -4.02c
iter:  20 17:36:44 -4721.327255c -7.29  -4.12c
iter:  21 17:37:39 -4721.327216c -7.05  -4.24c
iter:  22 17:38:35 -4721.327199c -7.92c -4.41c

Converged after 22 iterations.

Dipole moment: (-38.022457, -26.050787, 0.298565) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +671.927697
Potential:     -659.129551
External:        +0.000000
XC:            -4733.293124
Entropy (-ST):   -0.883966
Local:           -0.390239
--------------------------
Free energy:   -4721.769182
Extrapolated:  -4721.327199

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.21961    1.27539
  0   359      1.30091    0.87682
  0   360      1.33519    0.71306
  0   361      1.36511    0.58237

  1   358      1.01324    1.86542
  1   359      1.17739    1.45721
  1   360      1.26588    1.05130
  1   361      1.40384    0.43613


Fermi level: 1.27615

No gap

Forces in eV/Ang:
  0 Cu   -0.48386   -0.33748    0.64993
  1 Cu   -0.21412   -0.30507    0.04841
  2 Cu   -0.14082    0.08917   -0.01065
  3 Cu   -0.04788    0.06695    0.07500
  4 Cu   -0.10175    0.03765    0.25179
  5 Cu   -0.06620    0.04014    0.14263
  6 Cu    0.35594    0.14632    0.71035
  7 Cu    0.01279    0.08016    0.08278
  8 Cu   -0.01910   -0.04538    0.09144
  9 Cu    0.08493    0.01090    0.30800
 10 Cu   -0.05341   -0.00447    0.08045
 11 Cu   -0.07357    0.02565    0.19034
 12 Cu    0.00643   -0.02938   -0.01031
 13 Cu   -0.03133   -0.00039   -0.14368
 14 Cu   -0.00628   -0.00325   -0.20128
 15 Cu    0.01488    0.01787    0.02788
 16 Cu    0.08992    0.02782   -0.13446
 17 Cu   -0.71306   -0.33699   -1.09222
 18 Cu   -0.01330    0.05600   -0.37479
 19 Cu    0.02256   -0.12953   -0.72835
 20 Cu   -0.71527   -0.54466   -0.05517
 21 Cu    0.50665    0.89505   -0.41885
 22 Cu   -0.01225   -0.53858   -0.09885
 23 Cu    0.17024    0.26421   -0.30092
 24 Cu    0.33702    0.05249   -0.33970
 25 Cu   -0.13124    0.15818    0.01106
 26 Cu   -0.14475    0.07399    0.37243
 27 Cu   -0.10461   -0.09024    0.81267
 28 Cu   -0.00265    0.00880    0.01322
 29 Cu   -0.02975    0.05514    0.08986
 30 Cu    0.00928    0.04635   -0.10397
 31 Cu   -0.03785    0.00493    0.05482
 32 Cu    0.01609    0.27964   -0.42187
 33 Cu   -0.05477    0.16221   -0.29278
 34 Cu    0.05247   -0.07982    0.01098
 35 Cu   -0.08934    0.11880    0.10055
 36 Cu    0.15670   -0.03361   -0.05327
 37 Cu    0.28273    0.06812   -0.00540
 38 Cu   -0.07941   -0.10432    0.05819
 39 Cu    0.01889   -0.15516    0.24886
 40 Cu    0.03003    0.01433   -0.04413
 41 Cu   -0.01798   -0.01764    0.00839
 42 Cu    0.03813   -0.05357   -0.10241
 43 Cu    0.04750   -0.04456   -0.17289
 44 Cu    0.02240   -0.05525   -0.20904
 45 Cu    0.16879   -0.08554   -0.36629
 46 Cu    0.17776   -0.15267   -0.15438
 47 Cu    0.19578   -0.01323    0.00240
 48 Cu    0.71068    0.13452    0.53163
 49 Cu    0.72477    0.32525    1.08301
 50 Cu   -0.02735    0.00543    0.11509
 51 Cu    0.06166    0.02670    0.02780
 52 Cu   -0.04983    0.08629    0.00579
 53 Cu    0.03647   -0.16170    0.05517
 54 Cl    0.41825   -0.00222    1.06665
 55 Cl   -1.13743    0.63214    0.42480
 56 Cl    0.27299   -0.37536    0.11504
 57 Cl    0.07849    0.86655    0.25574
 58 Cl   -0.87967    0.70451   -1.03623
 59 Cl    0.30214    0.25118    0.34928
 60 Cl    0.03202   -0.15134    0.32096
 61 Cl    0.32017    0.36102   -0.15571
 62 Cl   -0.33965    0.51747   -0.97211
 63 Cl   -0.18803   -0.28705    0.41864
 64 Cl   -0.31470    0.33380    1.56448
 65 Cl    2.00520   -1.55965   -1.06563
 66 Cl   -0.85415   -1.18964   -1.54832
 67 Cl   -0.20949   -0.14480    0.26995
 68 Cl    0.34794    0.26344    0.95933
 69 Cl   -0.69928   -1.21190   -0.93613
 70 Cl    0.55779    0.62109   -1.00860
 71 Cl   -0.58669    0.31991    0.56617

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.782549   -0.103238   10.254256    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.309782    2.371710   10.501959    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.281896   -0.025493    9.997666    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.583338    2.261456    9.987892    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.825297    3.043805   12.218113    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.548678    0.765370   12.147386    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.533749    3.005160   12.311009    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.222172    0.705886   12.273272    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.534153    1.496462   14.335535    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.823394    3.779090   14.285432    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.889079    1.503621   14.277652    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.198874    3.787207   14.287403    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.874426   -0.004648   16.395837    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.191037    2.262193   16.388387    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.276818   -0.011755   16.444249    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.577362    2.251811   16.387019    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.882135    3.053093   18.461197    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.550803    0.733684   18.542858    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.491802    3.035815   18.416644    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.199756    0.705468   18.439199    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.461408    1.367606   20.241181    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.853385    3.905191   20.331843    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.764341    1.265933   20.234753    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.308052    3.981482   20.470453    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.498907    4.628162   10.402508    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.929941    4.516346    9.979904    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.158264    5.308794   12.188769    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.847546    5.323470   12.237738    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.145719    6.027352   14.323277    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.500851    6.043834   14.280551    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.506653    4.547938   16.407042    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.893072    4.558503   16.405088    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.208905    5.297407   18.570911    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.824133    5.339279   18.539371    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.124491    6.037036   20.732618    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.487671    6.051348   20.760388    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.571023   -0.005974    9.945714    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.838650    2.098859   10.160768    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.145564    3.008576   12.208016    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.795765    0.750637   12.122357    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.116701    1.488081   14.298673    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.434455    3.796685   14.311023    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.520369   -0.021507   16.430469    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.832673    2.269753   16.439164    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.191536    3.006238   18.529454    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.865798    0.723940   18.504591    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.084929    1.531358   20.719785    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.397265    3.827888   20.718108    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.314187    4.695948   10.339261    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.431249    5.292528   12.085851    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.740363    6.046662   14.238463    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.119095    4.534418   16.440804    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.449088    5.278005   18.617238    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.733443    6.092899   20.721727    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.254068    2.560867   21.815011    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.663785    3.563888    8.658382    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.932996    4.741310   23.439748    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.882731    1.132449    6.695860    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.692327    5.588506    6.992940    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.523063    0.383005   23.623825    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.745497    4.626713   23.462805    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.181520    1.202891    6.984355    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.624772    5.212811    6.805944    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.542822    0.569008   23.585550    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.266127    2.600969   21.771659    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.133642    3.911213    8.823479    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.829390    1.008357    8.806624    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.246166    4.756174   23.645841    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.661996    2.514888   23.542532    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.410675    3.325890    7.003774    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.197367    5.347852    6.592365    ( 0.0000,  0.0000,  0.0000)
  71 Cl     4.941199    0.637016   23.604912    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:40:01 -4727.435175  -1.28
iter:   2 17:40:57 -4730.739810  -1.70  -1.75
iter:   3 17:41:52 -4722.260106  -2.39  -1.67
iter:   4 17:42:49 -4722.584870  -3.26  -2.24
iter:   5 17:43:46 -4721.998904  -3.78  -2.13
iter:   6 17:44:42 -4722.289137  -2.99  -2.35
iter:   7 17:45:38 -4721.803757  -3.47  -2.25
iter:   8 17:46:34 -4721.791518  -4.14  -2.62
iter:   9 17:47:31 -4721.785748c -4.20  -2.66
iter:  10 17:48:27 -4721.785968c -4.08  -2.70
iter:  11 17:49:24 -4721.781849c -5.07  -2.75
iter:  12 17:50:20 -4721.840576c -4.25  -2.80
iter:  13 17:51:17 -4721.766848c -5.06  -2.67
iter:  14 17:52:13 -4721.757662c -5.32  -3.06
iter:  15 17:53:09 -4721.758457c -5.72  -3.24
iter:  16 17:54:12 -4721.753952c -5.30  -3.22
iter:  17 17:55:08 -4721.754967c -5.59  -3.33
iter:  18 17:56:04 -4721.752913c -6.20  -3.48
iter:  19 17:56:59 -4721.752676c -5.81  -3.68
iter:  20 17:57:55 -4721.753592c -5.93  -3.61
iter:  21 17:58:51 -4721.752731c -6.81  -3.88
iter:  22 17:59:47 -4721.753106c -6.80  -3.95
iter:  23 18:00:43 -4721.752997c -7.44c -4.18c

Converged after 23 iterations.

Dipole moment: (-34.522194, -23.296412, 0.386920) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +679.927281
Potential:     -667.090799
External:        +0.000000
XC:            -4733.844180
Entropy (-ST):   -0.869997
Local:           -0.310300
--------------------------
Free energy:   -4722.187996
Extrapolated:  -4721.752997

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.19202    1.34890
  0   359      1.28085    0.92022
  0   360      1.32915    0.68919
  0   361      1.44317    0.28784

  1   358      0.98288    1.88747
  1   359      1.16654    1.45547
  1   360      1.23978    1.12476
  1   361      1.39075    0.44233


Fermi level: 1.26486

No gap

Forces in eV/Ang:
  0 Cu   -0.32694   -0.06467    0.33985
  1 Cu   -0.33780   -0.61161   -0.19548
  2 Cu   -0.18056    0.09955    0.04771
  3 Cu   -0.05158    0.05519    0.17772
  4 Cu   -0.15557    0.06250    0.31405
  5 Cu   -0.12508    0.08766    0.23750
  6 Cu    0.47268    0.20365    0.81089
  7 Cu    0.01698    0.10334    0.08844
  8 Cu   -0.02693   -0.06729    0.11066
  9 Cu    0.12636    0.02338    0.40140
 10 Cu   -0.06220   -0.00317    0.09329
 11 Cu   -0.09080    0.02984    0.22799
 12 Cu    0.00513   -0.03720   -0.04386
 13 Cu   -0.04111   -0.00297   -0.17411
 14 Cu   -0.01572   -0.01441   -0.29181
 15 Cu    0.01982    0.02922    0.01464
 16 Cu    0.11150    0.01079   -0.12481
 17 Cu   -1.13491   -0.48135   -1.72694
 18 Cu   -0.00702    0.04946   -0.34423
 19 Cu   -0.02126   -0.18370   -1.03948
 20 Cu   -0.68959   -0.36379    0.42051
 21 Cu    0.48243    0.82127   -0.11613
 22 Cu    0.57311    0.10467    1.10457
 23 Cu    0.03997   -0.13075    0.03713
 24 Cu    0.41734    0.04531   -0.24473
 25 Cu   -0.20054    0.20532    0.08132
 26 Cu   -0.16311    0.07406    0.42492
 27 Cu   -0.12245   -0.17518    0.99053
 28 Cu   -0.00490    0.01762    0.04009
 29 Cu   -0.04112    0.06890    0.11263
 30 Cu    0.01216    0.06119   -0.13303
 31 Cu   -0.04472    0.00391    0.05261
 32 Cu   -0.00557    0.38298   -0.62752
 33 Cu   -0.07793    0.34198   -0.53801
 34 Cu    0.06904   -0.08815   -0.01549
 35 Cu   -0.10411    0.14741    0.12388
 36 Cu    0.34109   -0.07330    0.05296
 37 Cu    0.36450    0.36625   -0.16814
 38 Cu   -0.10736   -0.11760    0.09676
 39 Cu    0.02260   -0.17860    0.32853
 40 Cu    0.03705    0.01820   -0.04394
 41 Cu   -0.02954   -0.03150    0.03190
 42 Cu    0.05300   -0.06242   -0.14417
 43 Cu    0.05849   -0.05244   -0.21889
 44 Cu    0.06394   -0.10320   -0.27983
 45 Cu    0.22502   -0.09568   -0.45717
 46 Cu    0.28416   -0.22814   -0.29476
 47 Cu    0.11879    0.05031   -0.08921
 48 Cu    0.00766   -0.53377   -0.73526
 49 Cu    1.20708    0.56122    1.87704
 50 Cu   -0.02985    0.02320    0.18411
 51 Cu    0.07140    0.02754    0.03611
 52 Cu   -0.05674    0.09527    0.00121
 53 Cu    0.03716   -0.16702    0.00849
 54 Cl    0.29808   -0.21935    1.72321
 55 Cl   -1.70921    0.77423   -0.29116
 56 Cl    0.17458   -0.39658    0.11397
 57 Cl   -0.01567    0.87602    0.36355
 58 Cl   -1.29028    0.76003   -0.98348
 59 Cl    0.40113    0.48966    0.24827
 60 Cl    0.11629   -0.05481    0.24179
 61 Cl    0.36358    0.25000   -0.05850
 62 Cl   -0.32662    0.30249   -0.94464
 63 Cl   -0.08495   -0.10727    0.40064
 64 Cl   -0.24295    0.03934    1.48467
 65 Cl    2.30875   -1.03315   -1.10468
 66 Cl   -0.75753   -1.12138   -1.86988
 67 Cl   -0.33277   -0.29651    0.17570
 68 Cl    0.24827    0.11193    0.79207
 69 Cl   -0.36629   -1.17442   -0.99847
 70 Cl    0.86351    0.22174   -0.56287
 71 Cl   -0.62265    0.28002    0.45414

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.751217   -0.122509   10.311109    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.312927    2.366142   10.572002    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.274768   -0.025272    9.993111    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.584912    2.266111    9.989505    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.806035    3.050350   12.244642    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.538319    0.771401   12.155475    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.562161    3.011421   12.379647    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.225080    0.701431   12.298076    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.536461    1.491192   14.350653    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.830033    3.780044   14.307305    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.884853    1.502865   14.281971    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.193443    3.790032   14.301261    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.871279   -0.006203   16.388515    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.187350    2.261893   16.376071    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.276977   -0.013756   16.434902    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.577964    2.250792   16.383849    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.885675    3.058736   18.444013    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.494400    0.707275   18.463772    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.487517    3.041421   18.375979    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.196930    0.687779   18.371431    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.421130    1.330625   20.187787    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.880484    3.959534   20.269345    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.768307    1.226149   20.210668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.328208    4.007756   20.442075    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.512805    4.640765   10.453349    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.927044    4.525932    9.976971    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.141713    5.317959   12.218919    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.848851    5.324224   12.303083    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.148960    6.025105   14.335824    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.496613    6.046873   14.286640    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.506651    4.553172   16.399877    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.891346    4.562478   16.407940    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.209739    5.317765   18.546522    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.821596    5.364408   18.511574    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.126790    6.031384   20.744847    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.480406    6.057114   20.783566    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.593648   -0.006646    9.934161    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.855075    2.090056   10.175924    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.143757    3.000385   12.218828    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.794107    0.741349   12.133461    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.116211    1.485797   14.299469    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.432213    3.798584   14.318202    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.525305   -0.027294   16.427597    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.837882    2.267922   16.432456    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.204764    2.998719   18.512223    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.885262    0.713517   18.474603    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.090885    1.524089   20.716578    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.398142    3.835445   20.726659    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.349689    4.708444   10.374041    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.484952    5.319716   12.161478    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.737289    6.047771   14.242516    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.121949    4.535711   16.447992    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.448512    5.281675   18.629828    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.733516    6.091946   20.734750    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.286093    2.547817   21.759133    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.551223    3.626035    8.743631    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.924611    4.699055   23.501842    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.881994    1.166838    6.574312    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.618708    5.608380    6.842442    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.600157    0.414823   23.718055    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.736703    4.581775   23.537457    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.196693    1.248143    6.885595    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.631764    5.130381    6.640445    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.558230    0.604000   23.679168    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.214672    2.607060   21.711070    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.159221    3.961685    8.890608    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.865149    0.947497    8.843570    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.199311    4.718885   23.737732    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.662807    2.507102   23.659203    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.416613    3.256230    6.859645    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.219209    5.318782    6.395698    ( 0.0000,  0.0000,  0.0000)
  71 Cl     4.935314    0.703538   23.707315    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:02:10 -4753.206688  -1.10
iter:   2 18:03:06 -4801.068921  -0.74  -1.47
iter:   3 18:04:01 -4739.374644  -1.60  -1.19
iter:   4 18:05:04 -4724.684727  -2.29  -1.49
iter:   5 18:06:15 -4724.399349  -2.87  -2.17
iter:   6 18:07:35 -4724.008164  -3.81  -2.10
iter:   7 18:08:30 -4723.453799  -2.74  -2.18
iter:   8 18:09:25 -4723.941926  -3.42  -2.35
iter:   9 18:10:21 -4723.933642  -3.89  -2.22
iter:  10 18:11:17 -4723.400891  -3.50  -2.24
iter:  11 18:12:12 -4723.319157  -3.98  -2.56
iter:  12 18:13:07 -4723.379107c -4.10  -2.73
iter:  13 18:14:03 -4723.306077c -4.64  -2.59
iter:  14 18:14:59 -4723.308865c -4.57  -2.82
iter:  15 18:15:55 -4723.346409c -4.58  -2.90
iter:  16 18:16:51 -4723.310242c -4.75  -2.68
iter:  17 18:17:47 -4723.296096c -4.81  -2.91
iter:  18 18:18:43 -4723.290105c -5.37  -3.29
iter:  19 18:19:39 -4723.291106c -6.29  -3.40
iter:  20 18:20:34 -4723.289758c -5.64  -3.54
iter:  21 18:21:31 -4723.289753c -6.03  -3.70
iter:  22 18:22:26 -4723.289886c -6.53  -3.76
iter:  23 18:23:23 -4723.289852c -6.53  -3.79
iter:  24 18:24:19 -4723.290080c -6.95  -3.92
iter:  25 18:25:16 -4723.290218c -6.82  -4.04c
iter:  26 18:26:12 -4723.289957c -6.53  -4.18c
iter:  27 18:27:08 -4723.290103c -7.46c -4.38c

Converged after 27 iterations.

Dipole moment: (-30.156673, -20.863931, 0.470177) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +673.199037
Potential:     -663.018407
External:        +0.000000
XC:            -4732.800238
Entropy (-ST):   -0.832455
Local:           -0.254268
--------------------------
Free energy:   -4723.706331
Extrapolated:  -4723.290103

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.19793    1.37152
  0   359      1.27038    1.02792
  0   360      1.32731    0.74882
  0   361      1.44863    0.30206

  1   358      0.98868    1.89298
  1   359      1.16989    1.48570
  1   360      1.20338    1.34779
  1   361      1.38050    0.52024


Fermi level: 1.27597

No gap

Forces in eV/Ang:
  0 Cu    0.03026    0.31377    0.01808
  1 Cu   -0.21132   -0.68667   -0.48438
  2 Cu   -0.12960    0.09477    0.11575
  3 Cu   -0.01021   -0.02359    0.26960
  4 Cu   -0.09978    0.05415    0.25352
  5 Cu   -0.13959    0.10382    0.29307
  6 Cu    0.28960    0.14020    0.37736
  7 Cu    0.00136    0.07897    0.09819
  8 Cu   -0.03883   -0.09032    0.12702
  9 Cu    0.17916    0.03039    0.52246
 10 Cu   -0.05842   -0.00770    0.08889
 11 Cu   -0.10231    0.02988    0.24043
 12 Cu   -0.00706   -0.04599   -0.21050
 13 Cu   -0.04420    0.01674   -0.20369
 14 Cu   -0.09755   -0.06376   -0.54273
 15 Cu    0.03493    0.07168   -0.06020
 16 Cu    0.11552   -0.08668   -0.03207
 17 Cu   -0.28687   -0.03874   -0.74751
 18 Cu    0.03733    0.00435   -0.09336
 19 Cu   -0.13990   -0.00362   -0.74789
 20 Cu   -0.38704   -0.02731    0.66921
 21 Cu    0.17028    0.16578    0.51136
 22 Cu    0.21751   -0.15858    0.23742
 23 Cu   -0.04200   -0.42891    0.16762
 24 Cu    0.35069   -0.23288   -0.15964
 25 Cu   -0.48592    0.36316    0.43925
 26 Cu    0.05872   -0.00594    0.29484
 27 Cu    0.00008   -0.21601    0.69913
 28 Cu   -0.00658    0.05052    0.13259
 29 Cu   -0.06103    0.08389    0.15686
 30 Cu    0.01280    0.05499   -0.16374
 31 Cu   -0.05665   -0.00887    0.03659
 32 Cu   -0.04506    0.16354   -0.51534
 33 Cu   -0.12904    0.41728   -0.62827
 34 Cu    0.07937   -0.07197   -0.05094
 35 Cu   -0.08477    0.16809    0.02974
 36 Cu    0.40865   -0.11258    0.24197
 37 Cu    0.26275    0.52199   -0.21089
 38 Cu   -0.09045   -0.00346    0.10474
 39 Cu    0.02465   -0.03013    0.27902
 40 Cu    0.03265    0.02958   -0.02462
 41 Cu   -0.04893   -0.05561    0.11231
 42 Cu    0.09217   -0.08437   -0.22006
 43 Cu    0.05838   -0.04691   -0.23459
 44 Cu    0.04722   -0.09878   -0.24478
 45 Cu   -0.08358    0.03958   -0.24936
 46 Cu    0.29716   -0.24758   -0.44269
 47 Cu   -0.01881    0.13326   -0.20682
 48 Cu    0.44035   -0.19820    0.16505
 49 Cu    0.57086    0.26733    1.15221
 50 Cu    0.02833    0.07155    0.38108
 51 Cu    0.08346    0.02246    0.03451
 52 Cu   -0.06001    0.07663    0.00323
 53 Cu    0.04051   -0.12711   -0.06435
 54 Cl    0.20784   -0.14875    1.36097
 55 Cl   -0.97839    0.67027   -0.66431
 56 Cl    0.05477   -0.22659    0.16034
 57 Cl   -0.04106    0.82280    0.40462
 58 Cl   -1.57648    0.56512   -1.10766
 59 Cl    0.61827    0.70642    0.22620
 60 Cl    0.27185    0.08865    0.22546
 61 Cl    0.36764    0.12546    0.02804
 62 Cl   -0.32832    0.21416   -0.88965
 63 Cl    0.01356   -0.06743    0.41224
 64 Cl    0.08792    0.21147    1.72495
 65 Cl    0.98239   -1.14505   -1.94482
 66 Cl   -0.61572   -0.77095   -1.71737
 67 Cl   -0.48272   -0.43471    0.11269
 68 Cl    0.16656   -0.04292    0.59230
 69 Cl   -0.24554   -0.98515   -1.00530
 70 Cl    1.25165   -0.06330   -0.05834
 71 Cl   -0.75697    0.08223    0.40143

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.719884   -0.141779   10.367962    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.316072    2.360574   10.642046    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.267640   -0.025050    9.988556    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.586486    2.270766    9.991117    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.786773    3.056895   12.271170    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.527960    0.777431   12.163565    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.590574    3.017682   12.448286    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.227987    0.696976   12.322879    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.538768    1.485922   14.365772    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.836672    3.780999   14.329177    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.880627    1.502109   14.286290    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.188013    3.792857   14.315118    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.868132   -0.007759   16.381193    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.183663    2.261593   16.363755    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.277136   -0.015758   16.425555    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.578567    2.249773   16.380679    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.889215    3.064379   18.426830    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.437996    0.680866   18.384687    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.483232    3.047026   18.335314    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.194105    0.670090   18.303664    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.380852    1.293643   20.134393    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.907584    4.013877   20.206846    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.772273    1.186366   20.186584    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.348363    4.034030   20.413698    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.526703    4.653368   10.504189    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.924148    4.535517    9.974038    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.125162    5.327125   12.249069    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.850155    5.324978   12.368428    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.152201    6.022859   14.348370    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.492376    6.049913   14.292728    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.506649    4.558405   16.392712    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.889619    4.566453   16.410792    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.210573    5.338123   18.522133    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.819059    5.389536   18.483777    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.129089    6.025732   20.757076    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.473142    6.062879   20.806744    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.616273   -0.007318    9.922609    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.871500    2.081253   10.191080    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.141951    2.992194   12.229640    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.792448    0.732061   12.144566    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.115721    1.483513   14.300264    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.429972    3.800483   14.325380    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.530241   -0.033080   16.424725    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.843091    2.266090   16.425747    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.217992    2.991200   18.494993    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.904725    0.703094   18.444615    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.096841    1.516820   20.713371    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.399020    3.843002   20.735210    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.385191    4.720939   10.408820    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.538655    5.346904   12.237105    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.734214    6.048880   14.246569    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.124804    4.537005   16.455181    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.447935    5.285345   18.642417    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.733589    6.090993   20.747773    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.318118    2.534767   21.703254    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.438661    3.688182    8.828880    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.916225    4.656800   23.563935    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.881256    1.201228    6.452765    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.545088    5.628254    6.691945    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.677252    0.446641   23.812285    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.727909    4.536836   23.612109    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.211866    1.293394    6.786836    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.638757    5.047952    6.474946    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.573638    0.638992   23.772787    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.163216    2.613152   21.650482    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.184799    4.012158    8.957737    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.900909    0.886638    8.880515    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.152456    4.681597   23.829624    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.663618    2.499316   23.775875    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.422552    3.186571    6.715516    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.241050    5.289712    6.199031    ( 0.0000,  0.0000,  0.0000)
  71 Cl     4.929428    0.770059   23.809718    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:28:35 -4750.656395  -1.12
iter:   2 18:29:30 -4799.518151  -0.80  -1.48
iter:   3 18:30:28 -4736.306274  -1.63  -1.20
iter:   4 18:31:24 -4725.402222  -2.29  -1.57
iter:   5 18:32:19 -4724.658664  -2.94  -2.08
iter:   6 18:33:15 -4724.380502  -3.73  -2.15
iter:   7 18:34:11 -4724.083205  -2.72  -2.24
iter:   8 18:35:15 -4724.122336c -3.27  -2.41
iter:   9 18:36:10 -4724.011954c -3.64  -2.47
iter:  10 18:37:06 -4723.977053c -4.85  -2.62
iter:  11 18:38:03 -4723.947419c -5.05  -2.70
iter:  12 18:38:58 -4723.951432c -4.40  -2.81
iter:  13 18:39:54 -4723.938842c -4.70  -2.79
iter:  14 18:40:50 -4723.934775c -5.30  -2.95
iter:  15 18:41:45 -4723.931519c -4.45  -3.04
iter:  16 18:42:41 -4723.930648c -5.29  -3.27
iter:  17 18:43:36 -4723.928955c -6.11  -3.41
iter:  18 18:44:32 -4723.928557c -5.82  -3.48
iter:  19 18:45:28 -4723.928305c -6.15  -3.64
iter:  20 18:46:25 -4723.929339c -6.23  -3.71
iter:  21 18:47:22 -4723.928691c -6.68  -3.75
iter:  22 18:48:19 -4723.928397c -7.01  -4.00
iter:  23 18:49:15 -4723.928334c -6.95  -4.11c
iter:  24 18:50:11 -4723.928532c -6.89  -4.17c
iter:  25 18:51:07 -4723.928589c -7.43c -4.32c

Converged after 25 iterations.

Dipole moment: (-25.965349, -18.788131, 0.556789) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +678.749554
Potential:     -668.578417
External:        +0.000000
XC:            -4733.508128
Entropy (-ST):   -0.794741
Local:           -0.194228
--------------------------
Free energy:   -4724.325959
Extrapolated:  -4723.928589

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.21342    1.39941
  0   359      1.27155    1.13155
  0   360      1.34685    0.76055
  0   361      1.45521    0.34386

  1   358      1.01583    1.88769
  1   359      1.16207    1.59133
  1   360      1.18834    1.49930
  1   361      1.39188    0.56233


Fermi level: 1.29801

No gap

Forces in eV/Ang:
  0 Cu    0.41083    0.70879   -0.30415
  1 Cu   -0.07510   -0.67509   -0.76817
  2 Cu   -0.05611    0.09166    0.17019
  3 Cu    0.01985   -0.10175    0.35367
  4 Cu   -0.05522    0.04794    0.19015
  5 Cu   -0.17481    0.13528    0.37386
  6 Cu    0.10406    0.06654   -0.07765
  7 Cu   -0.01260    0.02064    0.12880
  8 Cu   -0.05232   -0.12326    0.14525
  9 Cu    0.25670    0.04382    0.67592
 10 Cu   -0.05394   -0.01359    0.07550
 11 Cu   -0.12069    0.03207    0.24620
 12 Cu   -0.03580   -0.05849   -0.40844
 13 Cu   -0.05169    0.04150   -0.23394
 14 Cu   -0.23303   -0.14949   -0.90388
 15 Cu    0.05651    0.12234   -0.14039
 16 Cu    0.12299   -0.16617    0.04815
 17 Cu    0.58043    0.39548    0.12752
 18 Cu    0.07906   -0.03526    0.15552
 19 Cu   -0.23270    0.18595   -0.43033
 20 Cu   -0.08391    0.25505    0.86141
 21 Cu   -0.09451   -0.46064    1.07662
 22 Cu   -0.02769   -0.34617   -0.42157
 23 Cu   -0.12294   -0.69815    0.27264
 24 Cu    0.21209   -0.58768   -0.09607
 25 Cu   -1.34658    0.85446    1.22743
 26 Cu    0.34319   -0.08568    0.15371
 27 Cu    0.10747   -0.24504    0.39151
 28 Cu   -0.00239    0.08944    0.23861
 29 Cu   -0.09287    0.10616    0.20536
 30 Cu    0.01307    0.05315   -0.19005
 31 Cu   -0.06725   -0.02071    0.02470
 32 Cu   -0.10467   -0.11190   -0.39653
 33 Cu   -0.19980    0.53405   -0.77228
 34 Cu    0.10518   -0.04329   -0.02444
 35 Cu   -0.06109    0.17777   -0.01745
 36 Cu    0.55669   -0.17297    0.44525
 37 Cu    0.16909    0.65854   -0.23538
 38 Cu   -0.07917    0.09752    0.11404
 39 Cu    0.04063    0.14568    0.22967
 40 Cu    0.02489    0.04206   -0.01253
 41 Cu   -0.07449   -0.08491    0.19463
 42 Cu    0.15587   -0.11577   -0.31118
 43 Cu    0.06014   -0.04266   -0.24255
 44 Cu    0.03329   -0.10204   -0.20541
 45 Cu   -0.48817    0.18246   -0.02696
 46 Cu    0.36047   -0.29862   -0.56984
 47 Cu   -0.23599    0.28989   -0.33444
 48 Cu    0.87428    0.11997    1.04148
 49 Cu   -0.11069   -0.03835    0.44906
 50 Cu    0.12863    0.15077    0.66398
 51 Cu    0.09545    0.01654    0.03908
 52 Cu   -0.06098    0.06417    0.00136
 53 Cu    0.03797   -0.08984   -0.12447
 54 Cl    0.05669   -0.05459    1.13580
 55 Cl    0.23193    0.07963   -1.69020
 56 Cl    0.02483   -0.01011    0.17700
 57 Cl   -0.10967    0.65079    0.40237
 58 Cl   -1.67420    0.36325   -1.14189
 59 Cl    0.90296    0.94612    0.21473
 60 Cl    0.45156    0.19269    0.21489
 61 Cl    0.35840    0.06233    0.09277
 62 Cl   -0.21887    0.12594   -0.70489
 63 Cl   -0.01568   -0.16771    0.42048
 64 Cl    0.45866    0.27597    2.00058
 65 Cl   -0.15867   -1.28037   -2.76009
 66 Cl   -0.66835   -0.37476   -1.65622
 67 Cl   -0.72171   -0.57723    0.03445
 68 Cl    0.17499   -0.10864    0.36714
 69 Cl   -0.15612   -0.71834   -0.89179
 70 Cl    1.48626   -0.14992    0.32783
 71 Cl   -0.94790   -0.10337    0.32525

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.724376   -0.113734   10.387181    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.301872    2.304147   10.620021    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.256127   -0.018937    9.998071    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.589391    2.269655   10.019642    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.773665    3.061933   12.295756    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.513733    0.788541   12.188937    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.619920    3.027169   12.490934    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.228065    0.700569   12.336051    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.536018    1.476321   14.381669    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.854937    3.784054   14.381983    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.874552    1.501034   14.294816    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.177452    3.796423   14.339669    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.865801   -0.012251   16.358958    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.178777    2.263430   16.342559    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.265329   -0.023976   16.369674    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.582214    2.256353   16.373960    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.900493    3.058251   18.420439    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.415234    0.677829   18.315608    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.485323    3.049083   18.317400    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.181805    0.668747   18.230793    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.341630    1.283396   20.176278    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.926446    4.032088   20.242052    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.786357    1.159828   20.186252    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.346675    4.004594   20.418158    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.551786    4.627674   10.501638    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.848780    4.589274   10.036906    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.131134    5.328965   12.278758    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.852597    5.308903   12.436972    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.152796    6.027038   14.363769    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.485381    6.058273   14.308389    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.507787    4.564387   16.376796    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.884189    4.566734   16.414927    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.205906    5.350453   18.476586    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.805802    5.432141   18.422711    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.136981    6.019216   20.759041    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.464757    6.078865   20.816645    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.658643   -0.019489    9.943295    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.892134    2.117322   10.188854    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.133933    2.989962   12.238395    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.794834    0.731428   12.167670    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.118023    1.485670   14.298396    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.424785    3.796116   14.337392    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.540948   -0.042684   16.404059    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.849463    2.261721   16.404109    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.224135    2.981163   18.471290    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.893492    0.705940   18.419785    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.126774    1.492458   20.676334    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.394661    3.859492   20.720378    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.441779    4.724549   10.466318    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.585546    5.369432   12.336351    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.738538    6.056885   14.285474    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.132875    4.539251   16.460295    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.442805    5.293296   18.645925    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.737073    6.079148   20.746104    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.343446    2.532679   21.775196    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.365975    3.740986    8.763933    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.929214    4.631721   23.595333    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.883218    1.248418    6.439740    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.413379    5.676721    6.549455    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.747453    0.513946   23.863899    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.751609    4.534800   23.657025    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.236884    1.339769    6.758043    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.632785    5.029835    6.364951    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.567705    0.625030   23.836069    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.162657    2.631969   21.763487    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.266656    3.904130    8.812219    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.859039    0.815409    8.768488    ( 0.0000,  0.0000,  0.0000)
  67 Cl     7.096281    4.635979   23.866317    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.689354    2.499535   23.859525    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.402999    3.096434    6.590869    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.311730    5.306476    6.117567    ( 0.0000,  0.0000,  0.0000)
  71 Cl     4.854703    0.788784   23.876179    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:52:35 -4785.808903  -0.80
iter:   2 18:53:31 -4898.550900  -0.09  -1.29
iter:   3 18:54:27 -4744.934559  -1.46  -0.97
iter:   4 18:55:23 -4737.997782  -1.99  -1.62
iter:   5 18:56:18 -4730.044243  -2.22  -1.73
iter:   6 18:57:14 -4728.218087  -2.65  -2.02
iter:   7 18:58:09 -4727.399396  -3.02  -2.05
iter:   8 18:59:05 -4726.922228  -3.31  -2.10
iter:   9 19:00:01 -4726.792710  -3.02  -2.19
iter:  10 19:00:57 -4726.533052  -2.82  -2.25
iter:  11 19:01:52 -4726.367621  -3.41  -2.47
iter:  12 19:02:53 -4726.370183c -3.69  -2.66
iter:  13 19:03:49 -4726.413490c -4.34  -2.71
iter:  14 19:04:46 -4726.405172c -3.97  -2.65
iter:  15 19:05:41 -4726.361622c -4.51  -2.64
iter:  16 19:06:37 -4726.345687c -4.65  -2.88
iter:  17 19:07:33 -4726.341422c -5.21  -3.11
iter:  18 19:08:30 -4726.330006c -4.25  -3.13
iter:  19 19:09:25 -4726.331130c -5.08  -3.31
iter:  20 19:10:22 -4726.329529c -5.78  -3.37
iter:  21 19:11:18 -4726.328848c -5.62  -3.61
iter:  22 19:12:19 -4726.328886c -6.06  -3.68
iter:  23 19:13:24 -4726.328694c -5.95  -3.67
iter:  24 19:14:20 -4726.328611c -6.90  -3.76
iter:  25 19:15:17 -4726.328594c -6.35  -3.85
iter:  26 19:16:16 -4726.328476c -6.66  -3.95
iter:  27 19:17:12 -4726.328486c -7.02  -4.38c
iter:  28 19:18:08 -4726.328520c -7.53c -4.42c

Converged after 28 iterations.

Dipole moment: (-19.791575, -17.231157, 0.659148) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +654.197626
Potential:     -649.402406
External:        +0.000000
XC:            -4730.533509
Entropy (-ST):   -0.744898
Local:           -0.217780
--------------------------
Free energy:   -4726.700969
Extrapolated:  -4726.328520

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.22212    1.34330
  0   359      1.26738    1.13078
  0   360      1.33305    0.80567
  0   361      1.44767    0.35311

  1   358      0.97658    1.91946
  1   359      1.05941    1.82471
  1   360      1.15635    1.59583
  1   361      1.37685    0.60657


Fermi level: 1.29368

No gap

Forces in eV/Ang:
  0 Cu    0.48661    0.47214   -0.25737
  1 Cu    0.01984   -0.14693   -0.98678
  2 Cu    0.20024    0.00027    0.21113
  3 Cu    0.07640   -0.06783    0.28876
  4 Cu    0.21457   -0.03629   -0.07670
  5 Cu   -0.04236    0.01118    0.24263
  6 Cu   -0.28943   -0.06991   -0.58475
  7 Cu   -0.01788   -0.04530    0.13506
  8 Cu   -0.05347   -0.05529    0.03123
  9 Cu    0.16269   -0.00591    0.46734
 10 Cu   -0.02338   -0.00512    0.00338
 11 Cu   -0.06479    0.01464    0.08371
 12 Cu   -0.09100    0.00098   -0.56716
 13 Cu   -0.00852    0.09328   -0.15540
 14 Cu   -0.22710   -0.07361   -0.60631
 15 Cu    0.05862    0.12248   -0.18727
 16 Cu    0.08402   -0.17383    0.16187
 17 Cu    0.86738    0.59598    0.62869
 18 Cu    0.14737   -0.05625    0.36130
 19 Cu    0.07046    0.50470    0.39422
 20 Cu    0.14376    0.44139    0.46401
 21 Cu   -0.31778   -0.45102    0.47587
 22 Cu    0.07512    0.46068   -0.10318
 23 Cu   -0.14265   -0.56861    0.07218
 24 Cu    0.21948   -0.70598   -0.42382
 25 Cu    0.27445    0.05098    0.61868
 26 Cu    0.61564   -0.15486   -0.07317
 27 Cu    0.04961   -0.11771   -0.31760
 28 Cu    0.01506    0.11599    0.27965
 29 Cu   -0.06587    0.06806    0.11037
 30 Cu   -0.02006   -0.01710   -0.08805
 31 Cu   -0.07324   -0.08048    0.05311
 32 Cu   -0.10651   -0.40527    0.06746
 33 Cu   -0.18871   -0.18683    0.10291
 34 Cu    0.05637   -0.00975   -0.03636
 35 Cu   -0.11173   -0.14295   -0.13320
 36 Cu   -0.21691    0.45130    0.16828
 37 Cu   -0.04402    0.51471   -0.12873
 38 Cu   -0.05405    0.16157    0.15831
 39 Cu    0.03962    0.33712    0.01251
 40 Cu   -0.00605    0.09533   -0.01902
 41 Cu   -0.06561   -0.08370    0.23835
 42 Cu    0.12654   -0.09747   -0.19775
 43 Cu    0.02718   -0.03849   -0.06524
 44 Cu   -0.11153    0.05218    0.04516
 45 Cu   -0.67638    0.26025    0.20605
 46 Cu    0.04461   -0.05472   -0.43046
 47 Cu    0.10168   -0.06960   -0.20300
 48 Cu   -1.21913   -0.41650   -0.15915
 49 Cu   -0.68716   -0.24041   -0.14740
 50 Cu    0.24823    0.15506    0.65163
 51 Cu    0.10538    0.00973    0.07748
 52 Cu   -0.07146    0.03595   -0.03771
 53 Cu    0.05171   -0.02445   -0.16761
 54 Cl    0.15396   -0.23091    0.34934
 55 Cl    0.13108    0.19403   -0.28583
 56 Cl   -0.05758    0.25034    0.34114
 57 Cl   -0.08263    0.31764    0.28999
 58 Cl   -1.05562    0.01627   -1.18144
 59 Cl    1.05085    0.72646    0.40008
 60 Cl    0.81440    0.28280    0.37434
 61 Cl    0.27273    0.02973    0.08863
 62 Cl   -0.31218   -0.03197   -0.69441
 63 Cl    0.19351    0.02117    0.43753
 64 Cl    0.17239   -0.23905    0.50364
 65 Cl    0.59251   -0.44404   -0.70680
 66 Cl   -0.17708   -0.21350   -0.73403
 67 Cl   -1.24611   -0.49737    0.07610
 68 Cl   -0.02087   -0.22889    0.30431
 69 Cl   -0.24807   -0.12934   -0.77095
 70 Cl    1.15289   -0.03434    0.23145
 71 Cl   -0.90227   -0.21763    0.33621

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.738131   -0.092182   10.406827    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.297358    2.277385   10.578358    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.260994   -0.017407   10.012168    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.595856    2.268368   10.047620    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.776413    3.062852   12.306544    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.504941    0.793716   12.211354    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.623198    3.028490   12.496190    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.227778    0.698687   12.353560    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.532707    1.469059   14.392570    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.871154    3.784698   14.430850    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.869882    1.500239   14.299376    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.168865    3.799256   14.356670    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.859247   -0.013926   16.319572    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.175791    2.269155   16.323386    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.249828   -0.030338   16.317917    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.586780    2.264750   16.361435    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.910260    3.048984   18.421772    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.432257    0.698591   18.297045    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.492855    3.048909   18.316874    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.183457    0.690956   18.208674    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.319028    1.287645   20.196311    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.927703    4.039493   20.252952    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.794883    1.162594   20.172129    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.345521    3.977523   20.409840    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.578115    4.585509   10.484782    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.847936    4.608096   10.084657    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.160854    5.324517   12.294586    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.854692    5.298159   12.462352    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.154653    6.034097   14.386506    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.478545    6.065611   14.321101    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.507016    4.566730   16.364781    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.877681    4.563235   16.420626    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.199340    5.339648   18.457982    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.790532    5.438599   18.405034    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.143195    6.014581   20.760685    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.453144    6.077211   20.818903    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.662546    0.003517    9.953905    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.900731    2.151925   10.189335    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.127312    2.994577   12.252133    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.797517    0.745980   12.179351    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.118459    1.491370   14.296441    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.419015    3.790695   14.355644    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.552380   -0.052801   16.386035    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.854552    2.257358   16.391158    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.222484    2.979391   18.461229    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.860346    0.717224   18.412376    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.140599    1.479786   20.640617    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.403807    3.860119   20.708419    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.399488    4.708675   10.488696    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.582938    5.373361   12.387656    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.752548    6.067763   14.333901    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.142490    4.541099   16.468284    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.436590    5.299629   18.647969    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.741475    6.072052   20.740270    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.374419    2.517695   21.807733    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.306978    3.790292    8.762853    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.932998    4.622993   23.641093    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.882003    1.286538    6.418703    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.294650    5.702433    6.390576    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.846530    0.582584   23.931060    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.802603    4.536162   23.715219    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.261753    1.380087    6.726549    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.616143    5.000401    6.242357    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.577064    0.626307   23.907802    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.152915    2.628803   21.820332    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.353386    3.845728    8.745368    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.847475    0.759100    8.693007    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.995987    4.585033   23.908669    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.701434    2.488967   23.942918    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.380925    3.035545    6.463769    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.393006    5.314078    6.036716    ( 0.0000,  0.0000,  0.0000)
  71 Cl     4.774529    0.803099   23.948227    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:19:37 -4735.514257  -1.37
iter:   2 19:20:32 -4735.398814  -1.81  -1.79
iter:   3 19:21:28 -4728.901872  -3.01  -1.69
iter:   4 19:22:24 -4728.676074  -3.26  -2.11
iter:   5 19:23:25 -4728.181335  -3.20  -2.12
iter:   6 19:24:26 -4728.331596  -2.87  -2.29
iter:   7 19:25:31 -4727.801919  -3.35  -2.26
iter:   8 19:26:46 -4727.892443  -3.76  -2.49
iter:   9 19:27:42 -4727.889560c -3.43  -2.43
iter:  10 19:28:39 -4727.865984c -4.70  -2.49
iter:  11 19:29:38 -4727.675805c -4.16  -2.51
iter:  12 19:30:36 -4727.676927c -4.17  -2.87
iter:  13 19:31:24 -4727.669467c -5.44  -2.93
iter:  14 19:32:25 -4727.700290c -4.57  -3.01
iter:  15 19:33:34 -4727.663466c -4.84  -2.91
iter:  16 19:34:33 -4727.664943c -5.55  -3.21
iter:  17 19:35:31 -4727.669682c -5.11  -3.22
iter:  18 19:36:27 -4727.662778c -5.59  -3.30
iter:  19 19:37:25 -4727.661731c -6.19  -3.66
iter:  20 19:38:23 -4727.661550c -6.74  -3.83
iter:  21 19:39:20 -4727.662511c -6.33  -3.92
iter:  22 19:40:16 -4727.661334c -6.58  -3.94
iter:  23 19:41:14 -4727.661384c -7.28  -4.06c
iter:  24 19:42:11 -4727.661571c -7.30  -4.13c
iter:  25 19:43:07 -4727.662114c -6.99  -4.26c
iter:  26 19:44:04 -4727.661537c -7.31  -4.32c
iter:  27 19:45:01 -4727.661763c -8.00c -4.35c

Converged after 27 iterations.

Dipole moment: (-15.910003, -15.867519, 0.652745) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +652.269091
Potential:     -647.339402
External:        +0.000000
XC:            -4731.988443
Entropy (-ST):   -0.714249
Local:           -0.245885
--------------------------
Free energy:   -4728.018888
Extrapolated:  -4727.661763

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.23603    1.32104
  0   359      1.27484    1.13788
  0   360      1.34094    0.81058
  0   361      1.44487    0.38847

  1   358      0.96907    1.93124
  1   359      1.04144    1.86320
  1   360      1.15640    1.62366
  1   361      1.38352    0.61611


Fermi level: 1.30260

No gap

Forces in eV/Ang:
  0 Cu    0.43274    0.35513   -0.30674
  1 Cu   -0.02199   -0.13239   -0.75486
  2 Cu    0.22759    0.02286    0.24823
  3 Cu    0.07609   -0.04811    0.27201
  4 Cu    0.30368   -0.05823   -0.17132
  5 Cu    0.04679   -0.03119    0.13335
  6 Cu   -0.36768   -0.09127   -0.53367
  7 Cu   -0.00672    0.04671   -0.00598
  8 Cu   -0.02868    0.03460   -0.09139
  9 Cu   -0.00257   -0.01771    0.05694
 10 Cu   -0.00218    0.03672   -0.07531
 11 Cu   -0.00856    0.00971   -0.07659
 12 Cu   -0.03997    0.04362   -0.17997
 13 Cu    0.03145    0.08427   -0.01640
 14 Cu   -0.01985    0.08345    0.12186
 15 Cu    0.02924    0.06431   -0.10435
 16 Cu    0.01663   -0.12716    0.13552
 17 Cu    0.47172    0.35831    0.44197
 18 Cu    0.15504   -0.05232    0.31125
 19 Cu    0.04929    0.35390    0.38372
 20 Cu    0.27086    0.51245    0.45294
 21 Cu   -0.36169   -0.53409    0.41160
 22 Cu    0.08183    0.55084    0.19670
 23 Cu   -0.19561   -0.54808    0.13371
 24 Cu    0.29120   -0.41880   -0.33182
 25 Cu   -0.06554    0.11234    0.82036
 26 Cu    0.42428   -0.11164   -0.12374
 27 Cu   -0.00832   -0.06991   -0.41969
 28 Cu    0.01418    0.05238    0.13570
 29 Cu    0.01928   -0.01499   -0.08011
 30 Cu   -0.05000   -0.03885    0.06489
 31 Cu   -0.04724   -0.12387    0.10607
 32 Cu   -0.07189   -0.18149    0.13793
 33 Cu   -0.10945   -0.18973    0.21872
 34 Cu    0.01058    0.01509   -0.05516
 35 Cu   -0.03191   -0.16104   -0.22257
 36 Cu   -0.39652    0.33245    0.18301
 37 Cu   -0.09423    0.29660   -0.04411
 38 Cu   -0.00071    0.16390    0.21210
 39 Cu    0.00459    0.19731   -0.06012
 40 Cu   -0.02658    0.13534   -0.03458
 41 Cu   -0.00665   -0.03609    0.14593
 42 Cu   -0.01999   -0.01304    0.06584
 43 Cu    0.00249   -0.05530    0.10108
 44 Cu   -0.13051    0.09932    0.10687
 45 Cu   -0.33305    0.15032    0.16285
 46 Cu   -0.06049    0.03003   -0.34678
 47 Cu    0.16901   -0.16785   -0.12279
 48 Cu   -0.89195   -0.15537   -0.15161
 49 Cu   -0.62395   -0.26998   -0.46334
 50 Cu    0.14674    0.00902    0.11799
 51 Cu    0.06727    0.03338    0.14632
 52 Cu   -0.08158    0.02143   -0.06445
 53 Cu    0.03156   -0.00050   -0.16871
 54 Cl    0.15534   -0.30916    0.08301
 55 Cl    0.41319    0.02680   -0.67751
 56 Cl   -0.09608    0.43473    0.32379
 57 Cl   -0.14478   -0.17908    0.15578
 58 Cl    1.21827    0.24356   -0.69615
 59 Cl   -1.17110    0.11105    0.50116
 60 Cl    0.84153    0.22879    0.41315
 61 Cl    0.15661    0.01639    0.07393
 62 Cl   -0.28897   -0.19415   -0.52887
 63 Cl    0.33635    0.08811    0.43081
 64 Cl    0.16791   -0.24185   -0.01674
 65 Cl    0.41734   -0.26570   -0.62069
 66 Cl   -0.06490   -0.12046   -0.36947
 67 Cl   -1.42860   -0.28241    0.15467
 68 Cl   -0.09927   -0.25467    0.24113
 69 Cl   -0.15733    0.41730   -0.57288
 70 Cl   -0.96553   -0.32198   -0.25262
 71 Cl    1.45008    0.04202    0.31844

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.769056   -0.063223   10.396717    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.284311    2.247166   10.482914    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.274963   -0.013739   10.037155    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.602625    2.265604   10.083189    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.799873    3.058329   12.298280    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.505465    0.793408   12.230984    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.604166    3.026196   12.462220    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.226324    0.704891   12.353305    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.527780    1.468261   14.389138    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.878988    3.783917   14.459044    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.867505    1.502206   14.298058    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.164088    3.800855   14.360912    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.855112   -0.012391   16.292179    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.176696    2.277006   16.313523    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.240988   -0.027630   16.297530    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.590963    2.273604   16.351394    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.917575    3.035562   18.433564    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.461542    0.727380   18.302323    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.507049    3.045278   18.340353    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.189602    0.725420   18.223198    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.317980    1.318984   20.257096    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.912217    4.018945   20.295596    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.809880    1.205062   20.199787    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.329089    3.926560   20.418454    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.613494    4.537248   10.426073    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.845661    4.622607   10.155524    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.202096    5.314616   12.294343    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.850744    5.285368   12.448653    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.154943    6.041901   14.400748    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.477153    6.068815   14.322983    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.504022    4.564882   16.362282    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.871190    4.552656   16.430123    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.191934    5.325281   18.452141    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.775915    5.425319   18.411242    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.147496    6.013082   20.752809    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.445608    6.067850   20.800520    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.637174    0.034112    9.974150    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.900613    2.194656   10.181489    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.121925    3.006066   12.268222    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.800472    0.763373   12.184945    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.118302    1.503634   14.291743    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.416078    3.784487   14.370435    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.555939   -0.057785   16.378843    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.856560    2.251295   16.387802    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.209277    2.985560   18.462958    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.823098    0.732809   18.418233    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.148065    1.473115   20.598216    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.423821    3.846820   20.691214    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.317667    4.682138   10.473776    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.553105    5.362210   12.400009    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.768451    6.073398   14.366758    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.151967    4.544238   16.478625    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.427356    5.305334   18.639964    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.746606    6.063787   20.722910    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.398061    2.495047   21.894677    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.302284    3.809931    8.692841    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.941153    4.648915   23.659918    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.875344    1.296992    6.473718    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.307437    5.740642    6.303661    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.805250    0.620335   23.963566    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.883146    4.564511   23.745871    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.282519    1.399448    6.753133    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.581432    5.014801    6.192515    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.589282    0.611131   23.941336    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.169293    2.616694   21.920576    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.471318    3.746272    8.618087    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.810616    0.721503    8.566905    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.874448    4.552531   23.906966    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.711352    2.478768   23.976440    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.347690    3.025537    6.398888    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.379515    5.325265    6.035744    ( 0.0000,  0.0000,  0.0000)
  71 Cl     4.802237    0.795044   23.975404    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:46:30 -4735.450132  -1.36
iter:   2 19:47:27 -4744.441477  -1.77  -1.85
iter:   3 19:48:23 -4729.662310  -2.50  -1.52
iter:   4 19:49:19 -4730.029558  -2.66  -2.18
iter:   5 19:50:17 -4729.120907  -3.40  -2.13
iter:   6 19:51:15 -4729.327200  -3.05  -2.36
iter:   7 19:52:11 -4729.313534c -4.27  -2.31
iter:   8 19:53:21 -4728.825975  -3.51  -2.31
iter:   9 19:54:17 -4728.881501  -3.74  -2.61
iter:  10 19:55:15 -4728.795426c -3.83  -2.55
iter:  11 19:56:11 -4728.809271c -4.48  -2.72
iter:  12 19:57:07 -4728.752045c -4.40  -2.72
iter:  13 19:58:04 -4728.745885c -4.74  -2.93
iter:  14 19:59:00 -4728.746651c -5.24  -3.07
iter:  15 19:59:57 -4728.747662c -5.24  -3.15
iter:  16 20:00:54 -4728.748703c -4.96  -3.21
iter:  17 20:01:50 -4728.742863c -5.34  -3.35
iter:  18 20:02:47 -4728.744433c -5.89  -3.55
iter:  19 20:03:43 -4728.742594c -5.87  -3.62
iter:  20 20:04:39 -4728.742720c -6.61  -3.84
iter:  21 20:05:35 -4728.742372c -6.85  -3.94
iter:  22 20:06:32 -4728.742220c -6.71  -4.12c
iter:  23 20:07:28 -4728.742961c -7.01  -4.19c
iter:  24 20:08:25 -4728.742278c -7.27  -4.11c
iter:  25 20:09:21 -4728.742375c -7.32  -4.29c
iter:  26 20:10:17 -4728.742585c -7.45c -4.42c

Converged after 26 iterations.

Dipole moment: (-15.447067, -16.661540, 0.624889) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +633.097247
Potential:     -631.768059
External:        +0.000000
XC:            -4729.422901
Entropy (-ST):   -0.715234
Local:           -0.291256
--------------------------
Free energy:   -4729.100202
Extrapolated:  -4728.742585

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.21947    1.28238
  0   359      1.25313    1.12133
  0   360      1.31490    0.81525
  0   361      1.41271    0.41112

  1   358      0.93193    1.93881
  1   359      1.01365    1.86662
  1   360      1.12487    1.64299
  1   361      1.35463    0.63249


Fermi level: 1.27752

No gap

Forces in eV/Ang:
  0 Cu    0.33001    0.23044   -0.36899
  1 Cu   -0.08072   -0.05396   -0.51280
  2 Cu    0.11580    0.01435    0.22926
  3 Cu    0.03697    0.02173    0.16015
  4 Cu    0.29232   -0.06591   -0.16857
  5 Cu    0.13040   -0.05214   -0.01675
  6 Cu   -0.34402   -0.09465   -0.39157
  7 Cu    0.00399    0.12072   -0.15191
  8 Cu    0.01096    0.09408   -0.14368
  9 Cu   -0.15097   -0.00070   -0.28537
 10 Cu    0.02407    0.06522   -0.10616
 11 Cu    0.04817    0.00888   -0.16916
 12 Cu    0.02246    0.06306    0.25885
 13 Cu    0.06689    0.04128    0.09431
 14 Cu    0.16256    0.16099    0.58352
 15 Cu   -0.00889   -0.01029    0.01222
 16 Cu   -0.06354   -0.03728    0.06083
 17 Cu    0.17279    0.11021    0.33623
 18 Cu    0.11098   -0.02007    0.17489
 19 Cu   -0.01793    0.11190    0.33633
 20 Cu    0.30671    0.42068    0.34622
 21 Cu   -0.28565   -0.51713    0.37171
 22 Cu    0.00479    0.41767    0.35521
 23 Cu   -0.20807   -0.37967    0.17633
 24 Cu    0.16628   -0.10969   -0.29291
 25 Cu    0.12930   -0.09547    0.36745
 26 Cu    0.13457   -0.05367   -0.17112
 27 Cu   -0.03440    0.01291   -0.32356
 28 Cu    0.00385   -0.03128   -0.07900
 29 Cu    0.08469   -0.07339   -0.16552
 30 Cu   -0.05956   -0.03087    0.16253
 31 Cu    0.00496   -0.08869    0.10205
 32 Cu   -0.03019    0.00778    0.22558
 33 Cu   -0.00304   -0.09793    0.26193
 34 Cu   -0.03608    0.00434   -0.09817
 35 Cu    0.04940   -0.11437   -0.32827
 36 Cu   -0.41656    0.13847    0.12204
 37 Cu   -0.09031    0.10007   -0.02452
 38 Cu    0.06445    0.12571    0.18404
 39 Cu   -0.02919   -0.00179   -0.11624
 40 Cu   -0.04069    0.08938    0.00699
 41 Cu    0.06397    0.04003   -0.00300
 42 Cu   -0.13426    0.07249    0.24618
 43 Cu   -0.02767   -0.04275    0.18671
 44 Cu   -0.09949    0.12434    0.12005
 45 Cu   -0.02817    0.03209    0.15623
 46 Cu   -0.17128    0.10335   -0.19296
 47 Cu    0.21184   -0.23265    0.00417
 48 Cu   -0.46435   -0.02506   -0.34431
 49 Cu   -0.34817   -0.18519   -0.53629
 50 Cu   -0.04077   -0.13237   -0.41111
 51 Cu   -0.01974    0.04678    0.13803
 52 Cu   -0.06633   -0.00305   -0.05020
 53 Cu    0.00129   -0.00200   -0.13517
 54 Cl    0.23430   -0.32170   -0.43954
 55 Cl    0.14979    0.23242   -0.03953
 56 Cl   -0.37373    0.30889    0.26554
 57 Cl   -0.13747   -0.30300    0.05206
 58 Cl    0.91173    0.07051   -0.81514
 59 Cl    0.20346   -0.14940    0.62356
 60 Cl   -0.72047    0.09209    0.25146
 61 Cl    0.09654   -0.04809   -0.00490
 62 Cl   -0.19829   -0.18498   -0.59317
 63 Cl    0.23112    0.03468    0.47491
 64 Cl    0.13270   -0.07325   -0.54451
 65 Cl    0.46392   -0.12280   -0.14495
 66 Cl   -0.04542   -0.07399    0.25512
 67 Cl    0.43369   -0.00696    0.49681
 68 Cl   -0.35349    0.19485    0.27860
 69 Cl   -0.10549    0.50205   -0.49734
 70 Cl   -0.74482   -0.23014   -0.22027
 71 Cl    0.37755   -0.16521    0.36265

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.805264   -0.028803   10.381592    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.271143    2.217279   10.400618    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.289234   -0.009421   10.072770    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.610549    2.266765   10.123689    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.830415    3.053410   12.292260    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.510920    0.792632   12.248483    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.575204    3.020456   12.433494    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.226884    0.717125   12.351658    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.526235    1.472366   14.382279    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.876136    3.784485   14.467404    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.866009    1.508621   14.290663    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.161990    3.804031   14.356979    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.853100   -0.007427   16.291271    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.180998    2.285454   16.308441    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.247219   -0.014938   16.320680    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.593475    2.278906   16.343680    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.918772    3.024839   18.439120    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.482588    0.749381   18.310012    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.524259    3.043183   18.355783    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.186873    0.750220   18.230272    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.326607    1.359606   20.307699    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.889022    3.979117   20.338703    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.814629    1.236193   20.220075    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.310390    3.869045   20.428158    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.656659    4.497940   10.386685    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.837625    4.636618   10.242212    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.235568    5.306525   12.292577    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.847359    5.276638   12.442784    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.156650    6.043779   14.409867    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.480917    6.066780   14.314958    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.497273    4.563974   16.369798    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.866541    4.540337   16.445630    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.183959    5.323713   18.454766    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.763926    5.426442   18.416826    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.149020    6.009676   20.743697    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.442307    6.057132   20.769064    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.603045    0.060681    9.998240    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.901301    2.233313   10.176742    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.123105    3.022051   12.299376    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.799459    0.770862   12.185418    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.114746    1.517829   14.290127    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.418287    3.784192   14.383821    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.550146   -0.057891   16.390933    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.858041    2.242917   16.396518    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.198903    2.995865   18.465117    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.799785    0.742899   18.424143    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.143636    1.471857   20.548275    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.449971    3.826105   20.680321    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.265058    4.675592   10.471042    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.522979    5.348843   12.391948    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.774042    6.067368   14.359558    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.157674    4.550830   16.499626    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.415290    5.310405   18.636221    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.749974    6.057715   20.704354    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.446681    2.445801   21.906106    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.272274    3.860324    8.664813    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.906908    4.671887   23.719765    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.855331    1.300529    6.467846    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.330313    5.777337    6.108391    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.860356    0.656481   24.075472    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.860148    4.570154   23.815362    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.312906    1.424955    6.731171    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.541443    4.975225    6.035104    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.622096    0.619703   24.044239    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.176277    2.614075   21.949008    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.569854    3.691584    8.511991    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.799512    0.671912    8.500180    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.823913    4.510339   23.986973    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.685735    2.487951   24.070380    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.325312    3.025552    6.251288    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.350081    5.289918    5.948747    ( 0.0000,  0.0000,  0.0000)
  71 Cl     4.824078    0.801785   24.066335    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:11:45 -4740.590230  -1.38
iter:   2 20:12:44 -4790.063674  -1.26  -1.72
iter:   3 20:14:00 -4731.260028  -1.75  -1.25
iter:   4 20:14:57 -4732.235081  -2.39  -2.11
iter:   5 20:15:54 -4731.038972  -3.53  -2.03
iter:   6 20:16:50 -4730.131278  -3.55  -2.18
iter:   7 20:17:45 -4730.017844  -4.22  -2.39
iter:   8 20:18:42 -4729.891254c -3.57  -2.42
iter:   9 20:19:39 -4729.909969c -3.39  -2.47
iter:  10 20:20:36 -4729.796908c -3.81  -2.53
iter:  11 20:21:44 -4729.881347c -4.26  -2.73
iter:  12 20:22:41 -4729.782728c -4.22  -2.60
iter:  13 20:23:37 -4729.744627c -4.25  -2.84
iter:  14 20:24:34 -4729.739913c -5.13  -3.15
iter:  15 20:25:29 -4729.756774c -4.69  -3.18
iter:  16 20:26:25 -4729.738522c -5.28  -3.12
iter:  17 20:27:21 -4729.740633c -5.70  -3.52
iter:  18 20:28:16 -4729.736944c -5.43  -3.56
iter:  19 20:29:12 -4729.742784c -5.54  -3.42
iter:  20 20:30:07 -4729.740783c -6.25  -3.50
iter:  21 20:31:03 -4729.737291c -5.94  -3.66
iter:  22 20:31:59 -4729.737784c -6.60  -3.96
iter:  23 20:32:55 -4729.737417c -6.79  -4.16c
iter:  24 20:33:51 -4729.737759c -6.74  -4.07c
iter:  25 20:34:48 -4729.738344c -7.20  -4.31c
iter:  26 20:35:44 -4729.738103c -7.69c -4.52c

Converged after 26 iterations.

Dipole moment: (-16.317390, -18.376670, 0.590843) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +620.456989
Potential:     -621.929888
External:        +0.000000
XC:            -4727.610887
Entropy (-ST):   -0.712707
Local:           -0.297964
--------------------------
Free energy:   -4730.094457
Extrapolated:  -4729.738103

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.19999    1.29797
  0   359      1.22896    1.16101
  0   360      1.31618    0.73294
  0   361      1.38420    0.45322

  1   358      0.89961    1.94775
  1   359      1.00799    1.85306
  1   360      1.09857    1.67200
  1   361      1.33854    0.63257


Fermi level: 1.26145

No gap

Forces in eV/Ang:
  0 Cu    0.07375    0.01956   -0.21028
  1 Cu   -0.09040    0.14553   -0.32579
  2 Cu    0.02229    0.01818    0.18380
  3 Cu   -0.06673    0.09857    0.07540
  4 Cu    0.21813   -0.07754   -0.12728
  5 Cu    0.16512   -0.05782   -0.14013
  6 Cu   -0.22960   -0.09994   -0.33950
  7 Cu    0.00271    0.10235   -0.21332
  8 Cu    0.04207    0.07171   -0.09319
  9 Cu   -0.19901    0.00470   -0.30427
 10 Cu    0.04670    0.03085   -0.02316
 11 Cu    0.08638    0.00862   -0.13101
 12 Cu    0.02998    0.05790    0.30096
 13 Cu    0.07540    0.00846    0.12387
 14 Cu    0.09716    0.05557    0.36839
 15 Cu   -0.02839   -0.05103    0.09563
 16 Cu   -0.08904    0.04236    0.00122
 17 Cu    0.02898    0.01525    0.32524
 18 Cu    0.01819    0.03200    0.10751
 19 Cu    0.01710    0.02957    0.47925
 20 Cu    0.07877    0.04110   -0.02828
 21 Cu   -0.09849   -0.11277    0.08623
 22 Cu   -0.00706    0.19467    0.33449
 23 Cu   -0.10763   -0.00057    0.03284
 24 Cu   -0.01084    0.14251   -0.27603
 25 Cu    0.20339   -0.15208   -0.00658
 26 Cu   -0.02024   -0.00570   -0.19965
 27 Cu   -0.04009    0.09992   -0.33064
 28 Cu   -0.00433   -0.03815   -0.15730
 29 Cu    0.05784   -0.02657    0.00745
 30 Cu   -0.03918   -0.00572    0.13803
 31 Cu    0.05386    0.04066    0.01050
 32 Cu   -0.00256    0.01426    0.33359
 33 Cu    0.05818   -0.17701    0.43870
 34 Cu   -0.07334   -0.04084   -0.16126
 35 Cu    0.06828   -0.14053   -0.36292
 36 Cu   -0.21152   -0.02130    0.10533
 37 Cu    0.00089    0.00165   -0.08876
 38 Cu    0.05860    0.06492    0.02634
 39 Cu   -0.01462   -0.06640   -0.14239
 40 Cu   -0.04675   -0.05032    0.10396
 41 Cu    0.08374    0.09990   -0.08532
 42 Cu   -0.06577    0.07623    0.13218
 43 Cu   -0.04739    0.02126    0.12189
 44 Cu   -0.06506    0.14032    0.11711
 45 Cu    0.07818   -0.03589    0.19232
 46 Cu   -0.07290    0.02873   -0.10591
 47 Cu    0.05105   -0.12175   -0.00900
 48 Cu   -0.33040   -0.14547   -0.67568
 49 Cu   -0.14582   -0.07273   -0.37685
 50 Cu   -0.05703   -0.06703   -0.29996
 51 Cu   -0.11075    0.02190    0.00220
 52 Cu   -0.03154   -0.02292   -0.00998
 53 Cu   -0.02491   -0.02606   -0.11309
 54 Cl    0.30047   -0.23011    0.14125
 55 Cl    0.00862    0.27980    0.01595
 56 Cl   -0.30198    0.22812    0.11880
 57 Cl   -0.27612   -0.53858   -0.00418
 58 Cl    0.03137   -0.06669   -0.70401
 59 Cl   -0.45755   -0.25498    0.58406
 60 Cl   -1.21670    0.03980    0.12303
 61 Cl    0.13103   -0.12637   -0.10113
 62 Cl   -0.01779   -0.23968   -0.52327
 63 Cl    0.15099   -0.05916    0.45804
 64 Cl    0.01208   -0.06664   -0.13227
 65 Cl    0.45626    0.02664    0.42468
 66 Cl    0.08000   -0.01682    0.17025
 67 Cl    0.83874    0.14946    0.47015
 68 Cl   -0.03595    0.14839    0.20681
 69 Cl    0.02555    0.65214   -0.34541
 70 Cl   -0.02269   -0.02084   -0.15243
 71 Cl    0.92411    0.00169    0.33275

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.841471    0.005616   10.366467    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.257975    2.187392   10.318321    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.303505   -0.005103   10.108385    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.618474    2.267926   10.164188    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.860957    3.048491   12.286240    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.516375    0.791856   12.265982    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.546241    3.014717   12.404768    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.227444    0.729359   12.350010    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.524689    1.476471   14.375420    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.873284    3.785054   14.475763    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.864514    1.515036   14.283269    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.159892    3.807208   14.353045    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.851088   -0.002464   16.290364    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.185299    2.293902   16.303359    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.253450   -0.002247   16.343830    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.595986    2.284208   16.335966    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.919970    3.014116   18.444677    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.503634    0.771381   18.317701    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.541468    3.041087   18.371212    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.184145    0.775019   18.237346    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.335233    1.400227   20.358303    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.865828    3.939289   20.381810    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.819378    1.267323   20.240364    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.291690    3.811530   20.437861    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.699825    4.458632   10.347296    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.829589    4.650629   10.328900    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.269040    5.298434   12.290811    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.843974    5.267907   12.436915    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.158356    6.045657   14.418987    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.484682    6.064745   14.306933    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.490525    4.563065   16.377315    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.861892    4.528018   16.461137    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.175984    5.322145   18.457391    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.751937    5.427566   18.422410    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.150543    6.006270   20.734584    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.439006    6.046414   20.737608    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.568916    0.087251   10.022330    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.901989    2.271970   10.171996    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.124285    3.038036   12.330529    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.798447    0.778351   12.185891    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.111191    1.532023   14.288512    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.420496    3.783897   14.397206    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.544352   -0.057997   16.403022    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.859522    2.234539   16.405234    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.188529    3.006170   18.467275    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.776472    0.752988   18.430053    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.139206    1.470598   20.498333    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.476121    3.805389   20.669428    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.212449    4.669046   10.468309    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.492853    5.335475   12.383886    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.779633    6.061338   14.352357    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.163381    4.557421   16.520627    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.403224    5.315476   18.632478    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.753342    6.051644   20.685799    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.495301    2.396555   21.917536    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.242264    3.910716    8.636786    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.872663    4.694860   23.779611    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.835319    1.304067    6.461974    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.353189    5.814033    5.913122    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.915462    0.692628   24.187378    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.837150    4.575797   23.884854    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.343294    1.450462    6.709209    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.501455    4.935650    5.877692    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.654911    0.628275   24.147143    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.183262    2.611456   21.977440    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.668389    3.636897    8.405895    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.788407    0.622321    8.433455    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.773378    4.468147   24.066979    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.660118    2.497135   24.164321    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.302933    3.025567    6.103687    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.320646    5.254570    5.861750    ( 0.0000,  0.0000,  0.0000)
  71 Cl     4.845919    0.808527   24.157266    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:37:11 -4741.418676  -1.38
iter:   2 20:38:06 -4796.213632  -1.24  -1.70
iter:   3 20:39:03 -4731.858055  -1.69  -1.22
iter:   4 20:39:59 -4732.464245  -2.48  -2.10
iter:   5 20:40:55 -4730.923338  -3.64  -2.04
iter:   6 20:41:50 -4730.521757  -3.73  -2.30
iter:   7 20:42:47 -4730.562396  -4.11  -2.38
iter:   8 20:43:42 -4730.215813c -3.09  -2.36
iter:   9 20:44:38 -4730.233313c -4.05  -2.67
iter:  10 20:45:33 -4730.190538c -4.04  -2.68
iter:  11 20:46:29 -4730.198634c -4.09  -2.81
iter:  12 20:47:24 -4730.173622c -4.74  -2.86
iter:  13 20:48:20 -4730.170504c -4.92  -2.98
iter:  14 20:49:21 -4730.164650c -4.61  -3.08
iter:  15 20:50:18 -4730.166174c -5.63  -3.32
iter:  16 20:51:13 -4730.161415c -5.41  -3.49
iter:  17 20:52:09 -4730.161556c -5.91  -3.36
iter:  18 20:53:04 -4730.164325c -5.67  -3.50
iter:  19 20:54:00 -4730.162275c -5.80  -3.79
iter:  20 20:54:56 -4730.162660c -6.56  -3.75
iter:  21 20:55:52 -4730.163811c -6.82  -3.91
iter:  22 20:56:48 -4730.162781c -6.43  -4.21c
iter:  23 20:57:43 -4730.163021c -6.83  -4.13c
iter:  24 20:58:38 -4730.163310c -7.66c -4.28c

Converged after 24 iterations.

Dipole moment: (-17.133734, -20.263879, 0.557796) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +613.463347
Potential:     -616.525013
External:        +0.000000
XC:            -4726.441927
Entropy (-ST):   -0.710179
Local:           -0.304628
--------------------------
Free energy:   -4730.518400
Extrapolated:  -4730.163310

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.18725    1.32795
  0   359      1.21695    1.18968
  0   360      1.32265    0.67566
  0   361      1.37630    0.45961

  1   358      0.87303    1.95722
  1   359      1.01075    1.84054
  1   360      1.08422    1.69401
  1   361      1.33070    0.64014


Fermi level: 1.25535

No gap

Forces in eV/Ang:
  0 Cu   -0.16541   -0.17861   -0.09012
  1 Cu   -0.09530    0.42707   -0.17554
  2 Cu   -0.04403    0.01741    0.12570
  3 Cu   -0.17339    0.18105   -0.03158
  4 Cu    0.13058   -0.10843   -0.06116
  5 Cu    0.19768   -0.05581   -0.25719
  6 Cu   -0.10102   -0.10624   -0.29360
  7 Cu   -0.00465    0.06878   -0.25981
  8 Cu    0.07017    0.05471   -0.04571
  9 Cu   -0.23799    0.01861   -0.30554
 10 Cu    0.07148    0.00005    0.06437
 11 Cu    0.12532    0.00410   -0.09423
 12 Cu    0.03785    0.05438    0.34010
 13 Cu    0.08048   -0.02831    0.14960
 14 Cu    0.04080   -0.04318    0.17573
 15 Cu   -0.04761   -0.09760    0.18017
 16 Cu   -0.11539    0.13328   -0.07044
 17 Cu   -0.08995   -0.07755    0.29613
 18 Cu   -0.07818    0.08966    0.04612
 19 Cu    0.04331   -0.06044    0.58799
 20 Cu   -0.17249   -0.36609   -0.43410
 21 Cu    0.06660    0.27514   -0.18012
 22 Cu   -0.02231   -0.03593    0.29665
 23 Cu    0.00742    0.38407   -0.12633
 24 Cu   -0.30666    0.39782   -0.27552
 25 Cu    0.25116   -0.18873   -0.46252
 26 Cu   -0.14303    0.04567   -0.19632
 27 Cu   -0.04394    0.18336   -0.32152
 28 Cu   -0.01174   -0.04838   -0.23157
 29 Cu    0.04189    0.01620    0.18098
 30 Cu   -0.01857    0.01944    0.11265
 31 Cu    0.09991    0.16218   -0.08018
 32 Cu    0.01669    0.01455    0.41615
 33 Cu    0.11289   -0.23221    0.55837
 34 Cu   -0.10741   -0.07361   -0.19737
 35 Cu    0.09744   -0.15004   -0.37568
 36 Cu    0.00537   -0.21704    0.08122
 37 Cu    0.13143   -0.15709   -0.17824
 38 Cu    0.05077    0.00309   -0.14212
 39 Cu   -0.00151   -0.12020   -0.15707
 40 Cu   -0.05164   -0.18839    0.20506
 41 Cu    0.10034    0.16677   -0.16130
 42 Cu   -0.00534    0.08296    0.02264
 43 Cu   -0.06772    0.08768    0.05488
 44 Cu   -0.02700    0.15695    0.11341
 45 Cu    0.16661   -0.10718    0.21770
 46 Cu    0.02760   -0.04686    0.00199
 47 Cu   -0.11360   -0.01200   -0.02677
 48 Cu   -0.07775   -0.25048   -0.97066
 49 Cu   -0.01173    0.05502   -0.16622
 50 Cu   -0.07858   -0.00476   -0.20156
 51 Cu   -0.20254   -0.00246   -0.14022
 52 Cu    0.01056   -0.04343    0.03091
 53 Cu   -0.05634   -0.04379   -0.08971
 54 Cl    0.43742   -0.16293    0.75650
 55 Cl   -0.06057    0.27474    0.09733
 56 Cl   -0.24584    0.16451    0.00414
 57 Cl   -0.42187   -0.79382   -0.05001
 58 Cl   -0.72369   -0.21622   -0.51583
 59 Cl   -1.25342   -0.33237    0.55056
 60 Cl   -1.73858    0.04501    0.01887
 61 Cl    0.16459   -0.23592   -0.22156
 62 Cl    0.14219   -0.28095   -0.45004
 63 Cl    0.05975   -0.19593    0.44273
 64 Cl   -0.10116   -0.07722    0.28472
 65 Cl    0.41341    0.22033    1.03855
 66 Cl    0.16830    0.02301    0.11791
 67 Cl    1.26878    0.24241    0.46175
 68 Cl    0.27770    0.15473    0.14906
 69 Cl    0.13523    0.78992   -0.24866
 70 Cl    0.59851    0.19389   -0.17576
 71 Cl    1.60441    0.13691    0.29028

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.867040    0.030978   10.346508    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.244219    2.183533   10.238413    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.313602   -0.000272   10.144524    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.615998    2.277106   10.197096    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.892225    3.039014   12.279111    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.529674    0.789324   12.269391    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.516553    3.003843   12.362025    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.227463    0.741714   12.337356    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.526812    1.481345   14.369232    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.860947    3.786731   14.472989    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.866733    1.519823   14.281399    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.163853    3.810233   14.346936    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.850579    0.003955   16.301277    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.192507    2.299802   16.304994    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.257289    0.003554   16.361520    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.596097    2.284548   16.337265    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.915798    3.010824   18.446261    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.528144    0.792241   18.349795    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.551853    3.043703   18.388663    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.182651    0.795429   18.275105    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.334338    1.416607   20.378883    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.847487    3.914907   20.415142    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.818717    1.285856   20.259572    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.276486    3.780695   20.439650    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.718117    4.441388   10.303231    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.825061    4.659673   10.386139    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.293580    5.293164   12.279099    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.840992    5.269251   12.414449    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.159318    6.045710   14.417645    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.488706    6.065114   14.312512    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.484225    4.563697   16.387510    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.862846    4.526782   16.469232    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.169322    5.317613   18.480913    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.746262    5.419032   18.452077    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.146878    5.999472   20.717388    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.440814    6.030326   20.692874    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.546001    0.096999   10.049395    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.909886    2.298970   10.157597    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.127427    3.052558   12.348837    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.797936    0.781328   12.178625    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.105590    1.533541   14.298367    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.426655    3.791762   14.402078    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.541598   -0.055119   16.410547    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.857639    2.232400   16.413399    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.179021    3.022175   18.474153    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.759467    0.757960   18.448089    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.139721    1.464870   20.453956    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.487889    3.791242   20.656441    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.172082    4.653982   10.430040    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.459781    5.324443   12.364447    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.782319    6.058534   14.344449    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.158052    4.562510   16.530306    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.393813    5.317498   18.631646    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.753326    6.044500   20.665393    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.557442    2.349339   21.966260    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.223885    3.964288    8.607153    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.832355    4.723715   23.832175    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.795623    1.268206    6.451518    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.321240    5.832491    5.716555    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.895716    0.712454   24.311465    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.735893    4.584191   23.946635    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.379544    1.458918    6.676476    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.477028    4.885814    5.718967    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.686126    0.624546   24.259410    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.187145    2.606628   22.023498    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.757947    3.597532    8.360865    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.785637    0.582551    8.382518    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.785119    4.440757   24.157920    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.656598    2.508458   24.251620    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.291391    3.064692    5.962454    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.340662    5.234792    5.780066    ( 0.0000,  0.0000,  0.0000)
  71 Cl     4.948213    0.821776   24.250926    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:00:05 -4734.790727  -1.41
iter:   2 21:01:00 -4735.353974  -2.27  -1.92
iter:   3 21:01:56 -4736.289696  -2.05  -1.86
iter:   4 21:02:52 -4731.581096  -2.71  -1.85
iter:   5 21:03:48 -4731.243423  -3.42  -2.31
iter:   6 21:04:44 -4731.233043c -4.04  -2.40
iter:   7 21:05:40 -4731.032228c -3.52  -2.44
iter:   8 21:06:40 -4731.026005c -3.88  -2.54
iter:   9 21:07:45 -4731.008075c -5.03  -2.55
iter:  10 21:08:41 -4730.978448c -4.02  -2.61
iter:  11 21:09:38 -4730.959905c -4.39  -2.86
iter:  12 21:10:34 -4730.967338c -4.62  -2.82
iter:  13 21:11:31 -4731.037140c -4.13  -2.85
iter:  14 21:12:27 -4730.972286c -4.82  -2.80
iter:  15 21:13:24 -4730.963462c -5.45  -3.17
iter:  16 21:14:21 -4730.954977c -5.67  -3.32
iter:  17 21:15:18 -4730.951742c -5.61  -3.52
iter:  18 21:16:15 -4730.959033c -5.57  -3.45
iter:  19 21:17:12 -4730.953051c -5.74  -3.51
iter:  20 21:18:08 -4730.953148c -6.63  -3.85
iter:  21 21:19:05 -4730.954044c -6.58  -3.90
iter:  22 21:20:01 -4730.953886c -6.92  -4.07c
iter:  23 21:20:58 -4730.953724c -7.11  -4.12c
iter:  24 21:21:55 -4730.955400c -6.89  -4.20c
iter:  25 21:22:53 -4730.954084c -7.07  -4.15c
iter:  26 21:23:51 -4730.954324c -7.67c -4.37c

Converged after 26 iterations.

Dipole moment: (-17.434357, -22.089825, 0.246484) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +599.127451
Potential:     -605.877924
External:        +0.000000
XC:            -4723.540549
Entropy (-ST):   -0.687303
Local:           -0.319651
--------------------------
Free energy:   -4731.297976
Extrapolated:  -4730.954324

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.20639    1.36774
  0   359      1.24081    1.21054
  0   360      1.35250    0.66832
  0   361      1.43497    0.36066

  1   358      0.87172    1.96798
  1   359      1.03328    1.84867
  1   360      1.09814    1.72924
  1   361      1.36123    0.63003


Fermi level: 1.28355

No gap

Forces in eV/Ang:
  0 Cu   -0.33551   -0.29452   -0.01173
  1 Cu   -0.07407    0.54604   -0.05899
  2 Cu   -0.07773    0.01327    0.03003
  3 Cu   -0.18107    0.18803   -0.09736
  4 Cu    0.00948   -0.09860    0.00114
  5 Cu    0.15696   -0.02782   -0.21554
  6 Cu    0.07265   -0.06616   -0.20169
  7 Cu   -0.00656    0.04176   -0.24646
  8 Cu    0.05655    0.04499   -0.05854
  9 Cu   -0.21417    0.02276   -0.31683
 10 Cu    0.07643   -0.02443    0.11534
 11 Cu    0.14723   -0.00601   -0.07071
 12 Cu    0.08346    0.03970    0.39725
 13 Cu    0.06155   -0.08090    0.18747
 14 Cu    0.02890   -0.07297    0.18145
 15 Cu   -0.05624   -0.09590    0.21391
 16 Cu   -0.11174    0.18912   -0.10486
 17 Cu   -0.27419   -0.22649    0.00017
 18 Cu   -0.13385    0.10133   -0.01520
 19 Cu    0.06685   -0.18876    0.33864
 20 Cu   -0.05000   -0.32695   -0.20983
 21 Cu    0.11342    0.23936   -0.09988
 22 Cu    0.03508   -0.02922    0.51788
 23 Cu    0.00278    0.44490   -0.02694
 24 Cu   -0.52636    0.57167   -0.19150
 25 Cu    0.26331   -0.20166   -0.80992
 26 Cu   -0.20433    0.09303   -0.07516
 27 Cu   -0.05890    0.18500   -0.25618
 28 Cu   -0.04483   -0.02577   -0.24922
 29 Cu    0.05191    0.02258    0.16148
 30 Cu    0.01186    0.04570    0.12563
 31 Cu    0.10502    0.20569   -0.10882
 32 Cu    0.02914    0.07015    0.28067
 33 Cu    0.14439   -0.18815    0.42916
 34 Cu   -0.11483   -0.06179   -0.15537
 35 Cu    0.09145   -0.10289   -0.26772
 36 Cu    0.14947   -0.29208    0.06414
 37 Cu    0.12377   -0.37856   -0.12068
 38 Cu    0.01996   -0.06978   -0.22451
 39 Cu    0.03255   -0.12384   -0.09824
 40 Cu   -0.00621   -0.20187    0.14043
 41 Cu    0.07495    0.14174   -0.18201
 42 Cu   -0.03185    0.10908    0.01952
 43 Cu   -0.07194    0.11859    0.03658
 44 Cu   -0.00970    0.12766    0.06638
 45 Cu    0.24858   -0.14892    0.08740
 46 Cu   -0.00383   -0.04163    0.22804
 47 Cu   -0.14981   -0.00044    0.01791
 48 Cu    0.20551   -0.19029   -0.84504
 49 Cu    0.06706    0.14816    0.01663
 50 Cu   -0.10311    0.01473   -0.18928
 51 Cu   -0.22730   -0.00412   -0.21676
 52 Cu    0.04931   -0.04664   -0.00388
 53 Cu   -0.07963   -0.02920   -0.03123
 54 Cl    0.37236   -0.16832    0.52902
 55 Cl   -0.12858    0.25307    0.04766
 56 Cl   -0.11677    0.01030   -0.03981
 57 Cl   -0.72759   -0.82600   -0.03883
 58 Cl   -0.51850   -0.09373   -0.35833
 59 Cl    0.80021   -0.18191    0.44366
 60 Cl   -0.02335   -0.09904    0.18579
 61 Cl    0.38290   -0.29267   -0.31861
 62 Cl    0.03743   -0.34664   -0.39291
 63 Cl   -0.00483   -0.13729    0.45709
 64 Cl   -0.14965   -0.10490    0.26533
 65 Cl    0.35905    0.31005    1.05899
 66 Cl    0.24442    0.05470   -0.03007
 67 Cl   -0.56371    0.35936    0.22617
 68 Cl    0.36110    0.18502    0.15106
 69 Cl    0.26691    0.81111   -0.23614
 70 Cl    0.40783    0.10415   -0.26348
 71 Cl   -0.43247    0.08965    0.37171

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.873817    0.043479   10.339996    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.235990    2.193548   10.195341    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.318936    0.004362   10.170222    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.610152    2.288137   10.218800    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.910276    3.031326   12.280751    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.539734    0.789141   12.270987    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.502277    2.994912   12.337740    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.227971    0.749875   12.329557    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.530151    1.484418   14.366903    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.849088    3.788921   14.469651    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.869297    1.522375   14.284012    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.169191    3.813018   14.344015    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.851725    0.009198   16.315892    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.198184    2.301914   16.308040    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.259706    0.004795   16.375380    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.595090    2.282827   16.341724    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.910768    3.013822   18.441021    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.535258    0.800044   18.363629    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.555357    3.048993   18.393498    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.180666    0.802281   18.294278    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.329890    1.418258   20.381091    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.838179    3.903740   20.432020    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.816099    1.285464   20.270938    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.268768    3.770597   20.436861    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.718624    4.444277   10.285102    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.812521    4.671754   10.417767    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.305771    5.293373   12.276193    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.839467    5.274421   12.404286    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.159522    6.045241   14.415693    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.491864    6.066774   14.321666    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.479985    4.566921   16.396836    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.865547    4.532024   16.473265    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.164615    5.318970   18.498970    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.744374    5.417668   18.473232    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.141992    5.992074   20.705242    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.442927    6.017931   20.659821    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.542080    0.094772   10.071294    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.922007    2.305749   10.147529    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.129853    3.060680   12.360165    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.798300    0.780616   12.173561    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.101460    1.529544   14.308582    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.431894    3.800996   14.404572    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.540016   -0.051720   16.415928    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.855830    2.233567   16.419307    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.175365    3.034950   18.476356    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.754546    0.756631   18.456927    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.141429    1.457257   20.426280    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.489544    3.784951   20.648327    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.170009    4.649398   10.408583    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.439667    5.322553   12.358274    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.781966    6.057967   14.337229    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.149136    4.566615   16.534014    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.388233    5.318470   18.633872    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.750969    6.039500   20.653001    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.617809    2.307119   21.987437    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.194557    4.019239    8.591443    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.797186    4.737761   23.889712    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.741029    1.228893    6.407126    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.284643    5.851801    5.520882    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.933660    0.733913   24.442579    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.691780    4.575545   24.023144    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.425358    1.465753    6.614268    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.460231    4.814492    5.545239    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.716751    0.629604   24.383378    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.177622    2.602836   22.044610    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.818146    3.587320    8.360016    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.797259    0.541452    8.358369    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.726023    4.417933   24.254099    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.663463    2.514989   24.350544    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.293440    3.102139    5.810832    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.359606    5.207351    5.657830    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.005296    0.851513   24.360631    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:25:19 -4732.708756  -1.73
iter:   2 21:26:20 -4732.273574  -2.77  -2.21
iter:   3 21:27:16 -4732.207921  -3.18  -2.37
iter:   4 21:28:12 -4731.751454  -3.22  -2.29
iter:   5 21:29:08 -4731.831792  -3.52  -2.63
iter:   6 21:30:05 -4731.713872c -4.63  -2.43
iter:   7 21:31:00 -4731.727431c -3.71  -2.60
iter:   8 21:31:56 -4731.663472c -4.41  -2.83
iter:   9 21:32:52 -4731.650610c -4.89  -3.02
iter:  10 21:33:40 -4731.707914c -4.46  -3.03
iter:  11 21:34:32 -4731.664017c -4.32  -2.87
iter:  12 21:35:19 -4731.678045c -5.07  -3.20
iter:  13 21:36:14 -4731.664910c -5.53  -3.16
iter:  14 21:37:15 -4731.650751c -5.30  -3.32
iter:  15 21:38:11 -4731.652082c -6.70  -3.63
iter:  16 21:39:07 -4731.653453c -6.00  -3.74
iter:  17 21:40:03 -4731.650932c -5.82  -3.86
iter:  18 21:40:59 -4731.653490c -6.20  -3.69
iter:  19 21:41:56 -4731.652177c -6.92  -4.11c
iter:  20 21:42:52 -4731.651764c -7.16  -4.17c
iter:  21 21:43:47 -4731.653249c -6.88  -4.13c
iter:  22 21:44:43 -4731.652772c -7.67c -4.42c

Converged after 22 iterations.

Dipole moment: (-14.884795, -23.054502, -0.153297) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +596.607995
Potential:     -604.097420
External:        +0.000000
XC:            -4723.534813
Entropy (-ST):   -0.663092
Local:           -0.296988
--------------------------
Free energy:   -4731.984318
Extrapolated:  -4731.652772

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.28323    1.41348
  0   359      1.32082    1.24666
  0   360      1.43180    0.70591
  0   361      1.56454    0.25273

  1   358      0.94576    1.97199
  1   359      1.11525    1.85640
  1   360      1.19073    1.71741
  1   361      1.44391    0.65162


Fermi level: 1.37119

No gap

Forces in eV/Ang:
  0 Cu   -0.36231   -0.31085   -0.01278
  1 Cu   -0.04124    0.52306   -0.01507
  2 Cu   -0.07978    0.00822   -0.04114
  3 Cu   -0.12250    0.15147   -0.10755
  4 Cu   -0.06334   -0.05980   -0.00291
  5 Cu    0.11895   -0.00464   -0.14607
  6 Cu    0.17529   -0.01588   -0.17076
  7 Cu   -0.01331    0.02729   -0.22902
  8 Cu    0.03295    0.03855   -0.06842
  9 Cu   -0.17135    0.01371   -0.30177
 10 Cu    0.07205   -0.03813    0.14891
 11 Cu    0.14796   -0.01873   -0.04327
 12 Cu    0.10596    0.02091    0.35139
 13 Cu    0.03959   -0.09032    0.18537
 14 Cu   -0.00005   -0.08177    0.13641
 15 Cu   -0.05457   -0.05503    0.18293
 16 Cu   -0.09343    0.16767   -0.06636
 17 Cu   -0.31670   -0.26231   -0.12963
 18 Cu   -0.15257    0.07568   -0.00209
 19 Cu    0.08059   -0.21252    0.21922
 20 Cu    0.07139   -0.22087    0.00333
 21 Cu    0.10607    0.14535   -0.01737
 22 Cu    0.08457    0.02962    0.59168
 23 Cu   -0.02598    0.38923    0.07645
 24 Cu   -0.55270    0.56952   -0.14419
 25 Cu    0.35997   -0.24678   -0.93720
 26 Cu   -0.22427    0.09229    0.00097
 27 Cu   -0.05925    0.15020   -0.25418
 28 Cu   -0.07656    0.00813   -0.21095
 29 Cu    0.05462    0.03188    0.13515
 30 Cu    0.03284    0.05490    0.11461
 31 Cu    0.08299    0.20268   -0.13225
 32 Cu    0.02742    0.07291    0.15772
 33 Cu    0.15935   -0.18764    0.32012
 34 Cu   -0.10561   -0.04001   -0.10257
 35 Cu    0.06960   -0.07202   -0.16754
 36 Cu    0.14826   -0.21166    0.04738
 37 Cu    0.02176   -0.42241   -0.03256
 38 Cu   -0.00971   -0.10709   -0.24745
 39 Cu    0.05809   -0.09759   -0.02680
 40 Cu    0.03487   -0.16785    0.07955
 41 Cu    0.04511    0.08284   -0.15635
 42 Cu   -0.04422    0.10790   -0.00725
 43 Cu   -0.06484    0.12548    0.01457
 44 Cu   -0.01690    0.08996    0.04961
 45 Cu    0.24397   -0.13564    0.00159
 46 Cu   -0.00223   -0.03515    0.34850
 47 Cu   -0.15080   -0.00502    0.05144
 48 Cu    0.15980   -0.12356   -0.66424
 49 Cu    0.09908    0.18483    0.13241
 50 Cu   -0.09325    0.02936   -0.13897
 51 Cu   -0.20328   -0.00159   -0.25318
 52 Cu    0.07282   -0.04548   -0.06112
 53 Cu   -0.08946   -0.02048    0.02800
 54 Cl    0.24964   -0.15975    0.46110
 55 Cl   -0.10487    0.18015   -0.07673
 56 Cl   -0.09762   -0.02588   -0.09070
 57 Cl   -0.95623   -0.78574    0.03887
 58 Cl   -0.19520    0.06544   -0.24497
 59 Cl    0.99951   -0.13307    0.33358
 60 Cl   -0.16878   -0.12767    0.15265
 61 Cl    0.54444   -0.30014   -0.34945
 62 Cl    0.13596   -0.09412   -0.33909
 63 Cl   -0.05884   -0.21913    0.43003
 64 Cl   -0.11451   -0.10507    0.32042
 65 Cl    0.29972    0.25687    0.77945
 66 Cl    0.27128    0.09698   -0.14780
 67 Cl   -0.37979    0.29478    0.17515
 68 Cl    0.35528    0.34681    0.08603
 69 Cl    0.22651    0.52346   -0.18239
 70 Cl    0.11959   -0.01905   -0.20774
 71 Cl   -0.63406    0.10807    0.37191

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.880594    0.055979   10.333484    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.227761    2.203564   10.152270    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.324269    0.008997   10.195919    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.604306    2.299167   10.240505    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.928328    3.023638   12.282392    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.549793    0.788958   12.272583    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.488000    2.985980   12.313455    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.228480    0.758037   12.321757    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.533490    1.487491   14.364574    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.837228    3.791111   14.466313    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.871861    1.524927   14.286625    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.174529    3.815803   14.341094    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.852870    0.014442   16.330507    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203861    2.304025   16.311086    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.262123    0.006035   16.389241    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.594083    2.281107   16.346182    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.905737    3.016819   18.435780    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.542371    0.807847   18.377463    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.558861    3.054283   18.398334    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.178681    0.809133   18.313451    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.325441    1.419909   20.383298    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.828871    3.892573   20.448899    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.813482    1.285072   20.282304    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.261049    3.760499   20.434073    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.719131    4.447166   10.266973    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.799980    4.683835   10.449395    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.317963    5.293581   12.273287    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.837942    5.279592   12.394123    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.159725    6.044772   14.413741    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.495022    6.068434   14.330819    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.475745    4.570146   16.406163    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.868248    4.537265   16.477298    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.159908    5.320327   18.517027    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.742486    5.416303   18.494387    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.137107    5.984675   20.693095    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.445040    6.005536   20.626767    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.538160    0.092545   10.093194    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.934129    2.312528   10.137460    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.132278    3.068802   12.371494    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.798664    0.779904   12.168498    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.097329    1.525547   14.318797    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.437134    3.810229   14.407067    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.538433   -0.048321   16.421309    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.854021    2.234734   16.425216    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.171708    3.047726   18.478558    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.749625    0.755301   18.465765    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.143137    1.449643   20.398604    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.491199    3.778659   20.640212    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.167936    4.644813   10.387126    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.419553    5.320664   12.352101    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.781613    6.057400   14.330008    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.140220    4.570721   16.537723    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.382653    5.319442   18.636098    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.748611    6.034499   20.640609    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.678177    2.264898   22.008614    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.165230    4.074189    8.575732    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.762018    4.751807   23.947250    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.686435    1.189580    6.362734    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.248046    5.871111    5.325210    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.971604    0.755371   24.573693    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.647667    4.566898   24.099653    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.471173    1.472588    6.552060    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.443434    4.743170    5.371511    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.747375    0.634662   24.507347    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.168099    2.599045   22.065722    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.878345    3.577108    8.359167    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.808881    0.500353    8.334220    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.666926    4.395108   24.350278    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.670329    2.521520   24.449468    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.295488    3.139587    5.659210    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.378550    5.179911    5.535594    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.062380    0.881251   24.470337    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:46:12 -4733.242924  -1.70
iter:   2 21:47:16 -4732.645089  -2.75  -2.21
iter:   3 21:48:11 -4732.570290  -3.35  -2.42
iter:   4 21:49:06 -4732.332954c -3.38  -2.36
iter:   5 21:50:02 -4732.471098c -3.27  -2.60
iter:   6 21:50:57 -4732.399391c -4.53  -2.39
iter:   7 21:51:56 -4732.164517c -3.87  -2.43
iter:   8 21:52:51 -4732.152957c -4.22  -2.90
iter:   9 21:53:48 -4732.149738c -5.20  -2.99
iter:  10 21:54:43 -4732.151422c -4.67  -3.04
iter:  11 21:55:39 -4732.149194c -4.74  -3.17
iter:  12 21:56:35 -4732.157847c -5.10  -3.29
iter:  13 21:57:30 -4732.150662c -5.44  -3.30
iter:  14 21:58:25 -4732.147817c -5.92  -3.56
iter:  15 21:59:21 -4732.144679c -5.82  -3.72
iter:  16 22:00:16 -4732.147503c -6.25  -3.67
iter:  17 22:01:12 -4732.148350c -6.47  -3.95
iter:  18 22:02:08 -4732.147903c -7.30  -3.99
iter:  19 22:03:03 -4732.146221c -6.42  -4.06c
iter:  20 22:03:58 -4732.148227c -6.67  -4.10c
iter:  21 22:04:54 -4732.147312c -7.56c -4.17c

Converged after 21 iterations.

Dipole moment: (-12.213841, -24.146589, -0.605028) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +597.018494
Potential:     -604.501532
External:        +0.000000
XC:            -4724.049252
Entropy (-ST):   -0.631787
Local:           -0.299129
--------------------------
Free energy:   -4732.463206
Extrapolated:  -4732.147312

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.37096    1.45301
  0   359      1.41110    1.28006
  0   360      1.51850    0.75578
  0   361      1.67623    0.22295

  1   358      1.03482    1.97422
  1   359      1.20105    1.87119
  1   360      1.29830    1.69198
  1   361      1.53387    0.68498


Fermi level: 1.46865

No gap

Forces in eV/Ang:
  0 Cu   -0.38440   -0.32688   -0.02126
  1 Cu   -0.00797    0.50381    0.03450
  2 Cu   -0.07935    0.00069   -0.12062
  3 Cu   -0.05455    0.11343   -0.12074
  4 Cu   -0.14391   -0.01977   -0.00921
  5 Cu    0.08424    0.01782   -0.07578
  6 Cu    0.28478    0.03543   -0.14497
  7 Cu   -0.02135    0.00150   -0.20166
  8 Cu    0.00870    0.03211   -0.08070
  9 Cu   -0.12802    0.00576   -0.28634
 10 Cu    0.06835   -0.05122    0.17995
 11 Cu    0.14660   -0.03125   -0.01814
 12 Cu    0.12772    0.00307    0.30768
 13 Cu    0.01790   -0.09936    0.18435
 14 Cu   -0.02720   -0.08858    0.09600
 15 Cu   -0.05382   -0.01543    0.15372
 16 Cu   -0.07478    0.14957   -0.02715
 17 Cu   -0.34968   -0.30196   -0.27491
 18 Cu   -0.17052    0.04993    0.01284
 19 Cu    0.09185   -0.23773    0.09954
 20 Cu    0.19322   -0.13687    0.20274
 21 Cu    0.10918    0.04781    0.06770
 22 Cu    0.13027    0.08207    0.67129
 23 Cu   -0.04996    0.33992    0.17673
 24 Cu   -0.58299    0.56462   -0.09867
 25 Cu    0.46642   -0.29989   -1.07492
 26 Cu   -0.23874    0.08885    0.07754
 27 Cu   -0.05928    0.11725   -0.25278
 28 Cu   -0.10702    0.04090   -0.17559
 29 Cu    0.05637    0.04163    0.10775
 30 Cu    0.05372    0.06295    0.10366
 31 Cu    0.06207    0.20022   -0.15468
 32 Cu    0.02013    0.07111    0.02032
 33 Cu    0.18160   -0.19029    0.19471
 34 Cu   -0.09560   -0.01766   -0.03899
 35 Cu    0.04661   -0.03279   -0.03103
 36 Cu    0.14277   -0.12875    0.01457
 37 Cu   -0.08217   -0.46396    0.04942
 38 Cu   -0.04077   -0.14762   -0.26942
 39 Cu    0.08085   -0.06900    0.05265
 40 Cu    0.07428   -0.13546    0.01920
 41 Cu    0.01796    0.02610   -0.13228
 42 Cu   -0.05596    0.10715   -0.03300
 43 Cu   -0.05772    0.13227   -0.00626
 44 Cu   -0.02420    0.05218    0.03689
 45 Cu    0.23275   -0.12505   -0.08841
 46 Cu   -0.00565   -0.02186    0.48687
 47 Cu   -0.15547   -0.00993    0.08776
 48 Cu    0.11584   -0.04651   -0.47870
 49 Cu    0.11648    0.22903    0.26182
 50 Cu   -0.08437    0.04335   -0.09550
 51 Cu   -0.18091    0.00105   -0.28784
 52 Cu    0.09724   -0.04402   -0.11923
 53 Cu   -0.10138   -0.00792    0.09871
 54 Cl    0.13550   -0.13477    0.40120
 55 Cl   -0.07977    0.11516   -0.18959
 56 Cl   -0.08843   -0.05714   -0.13784
 57 Cl   -0.89943   -0.70286    0.05674
 58 Cl    0.19965    0.24370   -0.20200
 59 Cl    1.16574   -0.08724    0.22396
 60 Cl   -0.31777   -0.13818    0.11355
 61 Cl    0.47555   -0.30179   -0.34455
 62 Cl    0.61616    0.67156   -0.39195
 63 Cl   -0.10056   -0.30071    0.39685
 64 Cl   -0.09011   -0.09811    0.35815
 65 Cl    0.25044    0.18617    0.48118
 66 Cl    0.27229    0.13113   -0.24995
 67 Cl   -0.17766    0.23349    0.12650
 68 Cl    0.34584    0.50227    0.01271
 69 Cl   -0.22530   -0.31423   -0.02868
 70 Cl   -0.24633   -0.15788   -0.11912
 71 Cl   -0.81456    0.10189    0.37023

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.880383    0.061820   10.317196    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.218425    2.230103   10.092970    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.328886    0.013863   10.219285    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.598470    2.313042   10.261516    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.944701    3.014684   12.278772    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.564289    0.789061   12.273141    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.480393    2.978017   12.270743    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.227450    0.767313   12.302874    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.536076    1.492435   14.356680    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.820703    3.793165   14.451640    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.877383    1.525680   14.296115    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.185863    3.816982   14.336468    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.859331    0.019909   16.354755    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.210548    2.303224   16.321823    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.262132    0.004328   16.405450    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.591310    2.280660   16.355272    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.898207    3.022827   18.433887    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.547555    0.810660   18.392230    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.557494    3.059866   18.411971    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.180894    0.812503   18.346437    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.335852    1.425728   20.408686    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.818143    3.871252   20.482819    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.816106    1.296225   20.322882    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.246509    3.754028   20.444101    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.698866    4.464744   10.233763    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.806254    4.684233   10.446831    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.326716    5.294800   12.270181    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.833923    5.287519   12.363407    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.154809    6.047469   14.405486    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.500885    6.071845   14.343363    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.473528    4.575113   16.420114    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.872547    4.548690   16.475413    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.154889    5.320073   18.537047    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.747003    5.403053   18.525636    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.128705    5.977478   20.677999    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.448966    5.990703   20.589081    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.533631    0.090102   10.119351    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.938213    2.306575   10.128805    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.132512    3.073080   12.372506    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.802980    0.779874   12.165712    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.096679    1.518399   14.328631    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.442779    3.818722   14.405557    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.534201   -0.040556   16.424626    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.849616    2.240772   16.431198    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.163856    3.063647   18.484701    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.746959    0.752420   18.474846    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.144980    1.441443   20.387448    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.488246    3.769778   20.633255    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.158115    4.637955   10.348266    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.393106    5.322993   12.347269    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.780060    6.059004   14.322054    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.125168    4.575173   16.529910    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.380333    5.318768   18.630258    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.742519    6.028614   20.629809    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.741023    2.217211   22.059561    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.149520    4.126794    8.531458    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.723428    4.772237   23.993705    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.595436    1.118349    6.339723    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.237223    5.904193    5.128262    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.026639    0.772672   24.706379    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.575569    4.561502   24.173261    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.535237    1.464957    6.489691    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.456436    4.721640    5.194159    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.772847    0.618910   24.640483    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.164537    2.590818   22.119683    ( 0.0000,  0.0000,  0.0000)
  65 Cl     7.952482    3.555542    8.347983    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.824282    0.469565    8.283829    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.619693    4.380112   24.443581    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.691067    2.552446   24.537751    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.277514    3.158773    5.517779    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.375461    5.147914    5.432156    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.107967    0.907289   24.586328    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:06:21 -4734.600357  -1.56
iter:   2 22:07:16 -4733.367246  -2.57  -2.08
iter:   3 22:08:12 -4733.241034  -3.10  -2.31
iter:   4 22:09:07 -4733.377277c -3.10  -2.38
iter:   5 22:10:03 -4732.954066  -4.03  -2.24
iter:   6 22:10:58 -4732.828841  -3.37  -2.46
iter:   7 22:11:54 -4732.788179c -3.68  -2.59
iter:   8 22:12:50 -4732.778834c -4.67  -2.86
iter:   9 22:13:55 -4732.741612c -4.10  -2.90
iter:  10 22:14:51 -4732.739155c -5.05  -3.24
iter:  11 22:15:48 -4732.749900c -4.99  -3.31
iter:  12 22:16:44 -4732.740057c -5.36  -3.20
iter:  13 22:17:40 -4732.737858c -5.37  -3.47
iter:  14 22:18:36 -4732.737015c -5.73  -3.69
iter:  15 22:19:32 -4732.736752c -6.55  -3.85
iter:  16 22:20:33 -4732.736677c -5.90  -3.91
iter:  17 22:21:30 -4732.738444c -6.20  -4.00
iter:  18 22:22:36 -4732.737375c -7.05  -3.86
iter:  19 22:23:32 -4732.737438c -6.39  -4.08c
iter:  20 22:24:28 -4732.737229c -6.88  -4.20c
iter:  21 22:25:24 -4732.736623c -7.13  -4.31c
iter:  22 22:26:21 -4732.736699c -7.21  -4.34c
iter:  23 22:27:17 -4732.736813c -7.89c -4.61c

Converged after 23 iterations.

Dipole moment: (-8.978439, -25.402087, -0.873343) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +589.559743
Potential:     -598.830792
External:        +0.000000
XC:            -4722.837732
Entropy (-ST):   -0.610367
Local:           -0.322849
--------------------------
Free energy:   -4733.041997
Extrapolated:  -4732.736813

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.39710    1.45785
  0   359      1.43619    1.29054
  0   360      1.53857    0.79040
  0   361      1.70219    0.22574

  1   358      1.05864    1.97511
  1   359      1.21484    1.88661
  1   360      1.33937    1.65456
  1   361      1.55480    0.71427


Fermi level: 1.49602

No gap

Forces in eV/Ang:
  0 Cu   -0.28723   -0.23614   -0.18300
  1 Cu    0.00219    0.34570    0.05165
  2 Cu   -0.08591    0.00050   -0.21415
  3 Cu    0.00015    0.05666   -0.18885
  4 Cu   -0.21001    0.06045   -0.00130
  5 Cu    0.04834    0.03543    0.00023
  6 Cu    0.34782    0.09431   -0.07461
  7 Cu   -0.03550   -0.00167   -0.14631
  8 Cu   -0.02109    0.03476   -0.09027
  9 Cu   -0.06402    0.00327   -0.26086
 10 Cu    0.06522   -0.04127    0.16486
 11 Cu    0.11850   -0.05077    0.00051
 12 Cu    0.12384   -0.01787    0.25031
 13 Cu   -0.00717   -0.08328    0.16835
 14 Cu   -0.03619   -0.06242    0.05077
 15 Cu   -0.04949    0.02617    0.11463
 16 Cu   -0.05058    0.09628    0.02077
 17 Cu   -0.27700   -0.28403   -0.25532
 18 Cu   -0.17818    0.00354    0.03975
 19 Cu    0.06742   -0.22727    0.04655
 20 Cu    0.25416   -0.08646    0.30483
 21 Cu    0.10953   -0.04955    0.15490
 22 Cu    0.10846    0.07570    0.55270
 23 Cu   -0.08274    0.24503    0.28305
 24 Cu   -0.50549    0.47882   -0.05605
 25 Cu    0.39234   -0.27385   -0.97404
 26 Cu   -0.28288    0.06761    0.13693
 27 Cu   -0.06930    0.06655   -0.16838
 28 Cu   -0.13505    0.06334   -0.13036
 29 Cu    0.06116    0.03150    0.04957
 30 Cu    0.07476    0.05055    0.07886
 31 Cu    0.03123    0.14628   -0.15095
 32 Cu    0.00972    0.04838   -0.13528
 33 Cu    0.19700   -0.17203    0.00235
 34 Cu   -0.06509    0.00787    0.01472
 35 Cu    0.02547    0.04532    0.16258
 36 Cu    0.09022   -0.05691   -0.08108
 37 Cu   -0.16709   -0.36586    0.04587
 38 Cu   -0.05618   -0.15781   -0.24908
 39 Cu    0.08718   -0.05684    0.14437
 40 Cu    0.10073   -0.06940   -0.03028
 41 Cu   -0.01029   -0.03721   -0.11207
 42 Cu   -0.07421    0.10012   -0.05069
 43 Cu   -0.04612    0.12606   -0.02830
 44 Cu   -0.02956   -0.01437    0.02851
 45 Cu    0.20495   -0.07861   -0.13627
 46 Cu   -0.01610    0.00112    0.57157
 47 Cu   -0.12950   -0.02254    0.13686
 48 Cu    0.14243    0.03960   -0.25916
 49 Cu    0.23964    0.17273    0.14671
 50 Cu   -0.07113    0.03809   -0.05486
 51 Cu   -0.12517   -0.00438   -0.26612
 52 Cu    0.11293   -0.04660   -0.15466
 53 Cu   -0.10704    0.00341    0.16349
 54 Cl    0.03874   -0.08297    0.23074
 55 Cl   -0.07068    0.06498   -0.24633
 56 Cl   -0.10775   -0.09410   -0.14264
 57 Cl    1.06627   -0.75495   -0.13637
 58 Cl   -0.21604    0.10693   -0.10676
 59 Cl    0.99172   -0.06868    0.19260
 60 Cl    0.01338   -0.18008    0.16020
 61 Cl   -1.37184    0.04445   -0.17125
 62 Cl    0.55325    0.64342   -0.36817
 63 Cl    0.11878    0.03663    0.37745
 64 Cl   -0.06552   -0.04768    0.19959
 65 Cl    0.19186    0.07166    0.27738
 66 Cl    0.22084    0.14687   -0.05281
 67 Cl   -0.45440    0.20316    0.05748
 68 Cl    0.21033    0.29943    0.00628
 69 Cl   -0.27632   -0.54664    0.04476
 70 Cl    0.18296   -0.00039   -0.16186
 71 Cl   -0.75706    0.09604    0.38887

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.868940    0.059180   10.292358    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.212071    2.269424   10.047363    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.329746    0.018840   10.229964    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.592741    2.327605   10.270147    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.949366    3.010306   12.276828    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.579181    0.791141   12.274135    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.488433    2.974652   12.230038    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.224968    0.774973   12.281725    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.537838    1.498239   14.346681    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.803195    3.795307   14.427722    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.885319    1.524723   14.311778    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.201042    3.815850   14.332636    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.869934    0.024056   16.386395    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.216139    2.299364   16.338408    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.260011   -0.000296   16.420770    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.586611    2.281470   16.367857    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.888921    3.032118   18.432471    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.544613    0.803015   18.400962    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.548059    3.064952   18.425395    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.184317    0.805850   18.379461    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.355407    1.424870   20.436639    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.812461    3.848818   20.518021    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.819152    1.302459   20.370913    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.230961    3.760349   20.463929    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.658852    4.501632   10.208951    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.820335    4.677186   10.409374    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.321610    5.298775   12.273669    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.828324    5.298045   12.329483    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.144645    6.052530   14.394018    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.508561    6.076444   14.357734    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.474754    4.581954   16.435914    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.877795    4.565640   16.466993    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.150412    5.321120   18.549744    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.759870    5.385440   18.551903    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.118331    5.971051   20.666139    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.453681    5.979677   20.564416    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.535407    0.084401   10.138873    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.935377    2.285907   10.121672    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.130749    3.070724   12.363767    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.810334    0.777502   12.169709    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.100044    1.508604   14.337378    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.447399    3.825135   14.400175    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.527788   -0.029591   16.424985    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.843840    2.251987   16.435500    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.156543    3.076822   18.491275    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.753032    0.746682   18.477717    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.146678    1.433327   20.401642    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.477345    3.762875   20.633254    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.164130    4.638513   10.311908    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.378117    5.330423   12.342266    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.775930    6.062539   14.313586    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.106052    4.578908   16.512013    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.383356    5.315802   18.619531    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.731926    6.024131   20.628489    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.801206    2.170532   22.107349    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.133821    4.176523    8.479913    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.680084    4.787330   24.036454    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.587285    1.018572    6.296032    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.209871    5.935856    4.932688    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.092746    0.784749   24.847150    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.505033    4.545512   24.254628    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.507134    1.465326    6.417368    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.493065    4.718608    5.001620    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.809289    0.614369   24.788457    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.156624    2.583015   22.167957    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.015184    3.543494    8.356855    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.849773    0.446081    8.250037    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.554016    4.371702   24.541122    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.718258    2.586194   24.626756    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.251390    3.153181    5.380210    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.390079    5.116937    5.312955    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.152185    0.942871   24.718569    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:28:45 -4734.729731  -1.56
iter:   2 22:29:41 -4734.339790  -2.45  -2.11
iter:   3 22:30:36 -4733.781327  -3.21  -2.27
iter:   4 22:31:32 -4733.640889  -3.58  -2.36
iter:   5 22:32:29 -4734.098758  -2.86  -2.46
iter:   6 22:33:25 -4733.815569  -3.85  -2.24
iter:   7 22:34:21 -4733.462455  -4.06  -2.36
iter:   8 22:35:18 -4733.414422  -4.03  -2.64
iter:   9 22:36:14 -4733.409420c -4.85  -2.97
iter:  10 22:37:10 -4733.440143c -4.66  -3.03
iter:  11 22:38:05 -4733.405760c -4.54  -2.90
iter:  12 22:39:01 -4733.405441c -5.21  -3.25
iter:  13 22:39:56 -4733.401101c -4.90  -3.48
iter:  14 22:40:52 -4733.403576c -5.74  -3.53
iter:  15 22:41:48 -4733.403413c -5.72  -3.47
iter:  16 22:42:44 -4733.403430c -6.68  -3.88
iter:  17 22:43:41 -4733.403833c -5.72  -3.94
iter:  18 22:44:37 -4733.403434c -7.16  -4.17c
iter:  19 22:45:32 -4733.403363c -6.80  -4.26c
iter:  20 22:46:28 -4733.403311c -6.42  -4.35c
iter:  21 22:47:25 -4733.403300c -7.42c -4.53c

Converged after 21 iterations.

Dipole moment: (-13.007197, -26.195536, -0.915949) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +574.960541
Potential:     -587.808416
External:        +0.000000
XC:            -4719.903277
Entropy (-ST):   -0.616625
Local:           -0.343835
--------------------------
Free energy:   -4733.711612
Extrapolated:  -4733.403300

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.36816    1.43753
  0   359      1.40279    1.28767
  0   360      1.50205    0.80234
  0   361      1.66312    0.23605

  1   358      1.02906    1.97399
  1   359      1.17568    1.89198
  1   360      1.32077    1.60823
  1   361      1.51449    0.74337


Fermi level: 1.46199

No gap

Forces in eV/Ang:
  0 Cu   -0.14792   -0.09050   -0.27173
  1 Cu    0.00321    0.12336    0.06640
  2 Cu   -0.08792    0.00713   -0.25362
  3 Cu    0.04804   -0.01953   -0.24237
  4 Cu   -0.19968    0.14105   -0.01835
  5 Cu    0.01622    0.03530    0.02601
  6 Cu    0.29569    0.14146   -0.00982
  7 Cu   -0.04851    0.02203   -0.10479
  8 Cu   -0.04803    0.03883   -0.08460
  9 Cu    0.01749   -0.00502   -0.20653
 10 Cu    0.05307   -0.01289    0.11488
 11 Cu    0.05865   -0.06673    0.02236
 12 Cu    0.08494   -0.02875    0.13367
 13 Cu   -0.03147   -0.03970    0.12634
 14 Cu   -0.03667   -0.00458   -0.03257
 15 Cu   -0.03879    0.06330    0.05460
 16 Cu   -0.01604    0.00715    0.09333
 17 Cu   -0.15465   -0.18212   -0.08092
 18 Cu   -0.15789   -0.05661    0.10612
 19 Cu    0.04009   -0.15069    0.06366
 20 Cu    0.23201   -0.02243    0.32035
 21 Cu    0.07748   -0.10117    0.18711
 22 Cu    0.07725    0.05624    0.30573
 23 Cu   -0.08848    0.11479    0.31658
 24 Cu   -0.29344    0.30224   -0.04679
 25 Cu    0.29255   -0.21719   -0.68246
 26 Cu   -0.30544    0.02919    0.12665
 27 Cu   -0.06534    0.00772   -0.08697
 28 Cu   -0.12901    0.06944   -0.08936
 29 Cu    0.04934    0.01505   -0.01082
 30 Cu    0.08263    0.01278    0.02300
 31 Cu   -0.01243    0.04439   -0.13039
 32 Cu    0.00739   -0.00319   -0.20982
 33 Cu    0.16774   -0.16514   -0.14337
 34 Cu   -0.01248    0.02659    0.05681
 35 Cu   -0.00053    0.09251    0.30506
 36 Cu    0.00734    0.03785   -0.16944
 37 Cu   -0.23714   -0.14843    0.01043
 38 Cu   -0.05132   -0.12089   -0.19362
 39 Cu    0.07728   -0.03722    0.18566
 40 Cu    0.10615    0.02072   -0.05861
 41 Cu   -0.03974   -0.09193   -0.09076
 42 Cu   -0.07896    0.07899   -0.07004
 43 Cu   -0.03024    0.10060   -0.05847
 44 Cu   -0.04334   -0.09748    0.03542
 45 Cu    0.14900    0.00959   -0.10675
 46 Cu    0.02856   -0.00809    0.46127
 47 Cu   -0.08635   -0.02456    0.15454
 48 Cu    0.02059    0.12214   -0.00892
 49 Cu    0.35535    0.05965   -0.04016
 50 Cu   -0.04942    0.02026    0.00957
 51 Cu   -0.02793   -0.02381   -0.20419
 52 Cu    0.11075   -0.04582   -0.15427
 53 Cu   -0.09172   -0.00072    0.17959
 54 Cl   -0.07136   -0.01659    0.22025
 55 Cl   -0.03103    0.00416   -0.30759
 56 Cl   -0.12323   -0.07878   -0.14089
 57 Cl    0.40015   -0.38535   -0.07510
 58 Cl   -0.17443    0.10568   -0.04351
 59 Cl    0.68910   -0.04060    0.15599
 60 Cl    0.09793   -0.16833    0.17532
 61 Cl   -0.58419   -0.02085   -0.16879
 62 Cl   -0.01385   -0.06079   -0.16751
 63 Cl    0.27295    0.24532    0.33822
 64 Cl   -0.02458    0.00118    0.13489
 65 Cl    0.12923   -0.13775   -0.02224
 66 Cl    0.17364    0.16438    0.08228
 67 Cl   -0.44660    0.13911    0.01828
 68 Cl    0.07523    0.18013   -0.01067
 69 Cl    0.17355   -0.00894   -0.02046
 70 Cl    0.19820    0.02214   -0.13567
 71 Cl   -0.55735    0.06092    0.36874

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.857497    0.056540   10.267519    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.205718    2.308745   10.001755    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.330606    0.023816   10.240642    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.587013    2.342168   10.278778    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.954030    3.005927   12.274884    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.594073    0.793221   12.275130    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.496473    2.971287   12.189334    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.222486    0.782633   12.260576    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.539600    1.504043   14.336682    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.785686    3.797449   14.403805    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.893254    1.523766   14.327440    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.216222    3.814717   14.328803    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.880536    0.028204   16.418035    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.221730    2.295504   16.354993    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.257890   -0.004919   16.436091    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.581912    2.282281   16.380441    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.879634    3.041410   18.431055    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.541671    0.795370   18.409694    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.538625    3.070037   18.438819    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.187739    0.799197   18.412484    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.374962    1.424011   20.464592    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.806780    3.826383   20.553222    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.822199    1.308692   20.418945    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.215413    3.766670   20.483757    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.618838    4.538521   10.184140    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.834416    4.670139   10.371917    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.316504    5.302751   12.277157    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.822726    5.308572   12.295559    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.134480    6.057592   14.382551    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.516238    6.081043   14.372104    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.475979    4.588796   16.451714    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.883043    4.582589   16.458574    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.145935    5.322167   18.562440    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.772737    5.367828   18.578170    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.107957    5.964624   20.654279    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.458396    5.968651   20.539752    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.537184    0.078700   10.158395    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.932542    2.265240   10.114540    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.128987    3.068369   12.355028    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.817688    0.775130   12.173705    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.103409    1.498809   14.346124    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.452020    3.831548   14.394794    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.521375   -0.018626   16.425344    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.838064    2.263202   16.439802    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.149230    3.089998   18.497849    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.759105    0.740944   18.480588    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.148376    1.425210   20.415835    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.466444    3.755971   20.633252    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.170146    4.639071   10.275549    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.363128    5.337852   12.337263    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.771800    6.066074   14.305118    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.086935    4.582642   16.494117    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.386379    5.312836   18.608804    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.721333    6.019648   20.627170    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.861389    2.123854   22.155137    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.118122    4.226252    8.428368    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.636740    4.802423   24.079203    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.579135    0.918796    6.252342    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.182519    5.967520    4.737113    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.158853    0.796826   24.987920    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.434497    4.529523   24.335995    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.479031    1.465695    6.345045    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.529694    4.715576    4.809080    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.845732    0.609828   24.936431    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.148711    2.575211   22.216230    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.077886    3.531445    8.365727    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.875263    0.422597    8.216246    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.488339    4.363291   24.638663    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.745450    2.619942   24.715762    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.225267    3.147588    5.242641    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.404697    5.085960    5.193755    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.196403    0.978453   24.850810    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:48:52 -4735.004993  -1.58
iter:   2 22:49:47 -4734.835327  -2.47  -2.12
iter:   3 22:50:43 -4734.115522  -3.19  -2.24
iter:   4 22:51:39 -4733.986581  -3.70  -2.36
iter:   5 22:52:36 -4733.959288c -3.19  -2.45
iter:   6 22:53:32 -4733.938076c -3.65  -2.44
iter:   7 22:54:29 -4733.800325c -3.89  -2.49
iter:   8 22:55:25 -4733.810899c -4.43  -2.85
iter:   9 22:56:22 -4733.793670c -3.94  -2.83
iter:  10 22:57:18 -4733.777275c -4.45  -2.87
iter:  11 22:58:15 -4733.771646c -5.16  -3.15
iter:  12 22:59:12 -4733.770605c -4.72  -3.14
iter:  13 23:00:08 -4733.775044c -4.52  -3.12
iter:  14 23:01:05 -4733.768642c -5.85  -3.35
iter:  15 23:02:02 -4733.766774c -5.37  -3.61
iter:  16 23:02:59 -4733.765784c -5.75  -3.80
iter:  17 23:03:55 -4733.765694c -6.40  -3.88
iter:  18 23:04:53 -4733.766077c -6.40  -3.98
iter:  19 23:05:49 -4733.766125c -6.83  -4.21c
iter:  20 23:06:46 -4733.766380c -6.47  -4.28c
iter:  21 23:07:42 -4733.765708c -6.99  -4.40c
iter:  22 23:08:40 -4733.766323c -7.10  -4.29c
iter:  23 23:09:47 -4733.766366c -7.86c -4.65c

Converged after 23 iterations.

Dipole moment: (-17.233090, -27.182674, -0.954337) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +562.743576
Potential:     -578.615463
External:        +0.000000
XC:            -4717.227776
Entropy (-ST):   -0.623980
Local:           -0.354712
--------------------------
Free energy:   -4734.078356
Extrapolated:  -4733.766366

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.33744    1.42404
  0   359      1.37134    1.27578
  0   360      1.46565    0.81374
  0   361      1.62301    0.24900

  1   358      0.99931    1.97287
  1   359      1.13711    1.89653
  1   360      1.29811    1.57115
  1   361      1.47468    0.77054


Fermi level: 1.42796

No gap

Forces in eV/Ang:
  0 Cu   -0.01373    0.04190   -0.35497
  1 Cu    0.00772   -0.07629    0.08033
  2 Cu   -0.09426    0.01622   -0.29546
  3 Cu    0.09971   -0.10036   -0.29453
  4 Cu   -0.18561    0.22014   -0.03488
  5 Cu   -0.02094    0.03342    0.05090
  6 Cu    0.24098    0.19214    0.04897
  7 Cu   -0.06018    0.03986   -0.05756
  8 Cu   -0.07174    0.03681   -0.07934
  9 Cu    0.10459   -0.00891   -0.15829
 10 Cu    0.04005    0.01424    0.06315
 11 Cu   -0.01086   -0.07554    0.04268
 12 Cu    0.04383   -0.04292    0.01642
 13 Cu   -0.05438    0.00480    0.08249
 14 Cu   -0.03306    0.05288   -0.11869
 15 Cu   -0.03084    0.09347   -0.00771
 16 Cu    0.02077   -0.06931    0.15611
 17 Cu   -0.05144   -0.08904    0.07042
 18 Cu   -0.13680   -0.11077    0.16802
 19 Cu    0.01750   -0.07975    0.07397
 20 Cu    0.20931    0.02672    0.33146
 21 Cu    0.05356   -0.13651    0.21014
 22 Cu    0.05457    0.01943    0.09268
 23 Cu   -0.08483    0.00027    0.34598
 24 Cu   -0.11191    0.15009   -0.03555
 25 Cu    0.20003   -0.15642   -0.42556
 26 Cu   -0.31998   -0.00954    0.10946
 27 Cu   -0.06265   -0.05456   -0.01329
 28 Cu   -0.11881    0.07551   -0.04946
 29 Cu    0.03004   -0.00051   -0.06663
 30 Cu    0.08615   -0.02023   -0.03008
 31 Cu   -0.05268   -0.05248   -0.11220
 32 Cu   -0.00067   -0.05719   -0.29452
 33 Cu    0.13957   -0.16212   -0.31652
 34 Cu    0.04693    0.04505    0.11661
 35 Cu   -0.02665    0.14583    0.47342
 36 Cu   -0.05958    0.11021   -0.27170
 37 Cu   -0.28056    0.02825   -0.03148
 38 Cu   -0.05026   -0.08632   -0.14388
 39 Cu    0.06721   -0.01672    0.22753
 40 Cu    0.10772    0.10218   -0.08583
 41 Cu   -0.06590   -0.14126   -0.07434
 42 Cu   -0.07721    0.05489   -0.09117
 43 Cu   -0.01641    0.07263   -0.08922
 44 Cu   -0.05774   -0.18134    0.03843
 45 Cu    0.09240    0.09342   -0.07729
 46 Cu    0.06934   -0.02259    0.34842
 47 Cu   -0.05041   -0.01834    0.16954
 48 Cu   -0.09182    0.23928    0.26228
 49 Cu    0.45604   -0.04131   -0.19175
 50 Cu   -0.02761    0.00461    0.07039
 51 Cu    0.06514   -0.03897   -0.14521
 52 Cu    0.10561   -0.03906   -0.15440
 53 Cu   -0.07907   -0.00266    0.19705
 54 Cl   -0.18625    0.04901    0.22705
 55 Cl    0.01173   -0.04673   -0.36550
 56 Cl   -0.12952   -0.03400   -0.15233
 57 Cl   -0.22981   -0.03258   -0.04968
 58 Cl   -0.23456    0.05683    0.01753
 59 Cl    0.36961   -0.03455    0.13159
 60 Cl    0.20091   -0.13652    0.18347
 61 Cl    0.14745   -0.16554   -0.16638
 62 Cl   -0.50035   -0.64622    0.02659
 63 Cl    0.40878    0.42583    0.29021
 64 Cl    0.01513    0.05418    0.09082
 65 Cl    0.06882   -0.35377   -0.34140
 66 Cl    0.12009    0.18747    0.20677
 67 Cl   -0.45287    0.10940   -0.01929
 68 Cl   -0.06302    0.02342   -0.00918
 69 Cl    0.57550    0.42791   -0.13135
 70 Cl    0.28221    0.10149   -0.15186
 71 Cl   -0.33665    0.01718    0.33783

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.852690    0.061064   10.233324    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.199883    2.331315    9.962394    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.329171    0.029143   10.240833    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.588414    2.349144   10.277771    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.953804    3.012518   12.271757    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.605284    0.796231   12.280570    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.509069    2.976535   12.158446    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.217958    0.792007   12.243029    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.537676    1.510531   14.325565    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.777034    3.798730   14.381098    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.900811    1.524792   14.341365    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.226477    3.811021   14.328122    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.889487    0.030229   16.440801    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.224059    2.294716   16.369645    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.255090   -0.004246   16.443403    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.577335    2.288058   16.387957    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.873843    3.043466   18.437521    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.540388    0.789706   18.422200    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.527537    3.068716   18.457896    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.190865    0.795114   18.443105    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.396606    1.426646   20.500585    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.802633    3.801612   20.589913    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.826113    1.314562   20.455161    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.198732    3.765851   20.512162    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.591540    4.566941   10.159523    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.853996    4.660158   10.339186    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.302457    5.304204   12.285084    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.815410    5.313286   12.270230    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.121937    6.065133   14.374023    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.523503    6.084635   14.380200    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.479704    4.592983   16.462768    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.883734    4.591332   16.449297    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.141154    5.319543   18.559896    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.786864    5.346460   18.585449    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.102632    5.960665   20.649743    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.459723    5.964677   20.538916    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.530490    0.084670   10.163137    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.918334    2.257480   10.107402    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.125626    3.065290   12.347382    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.826030    0.773694   12.187297    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.109965    1.497943   14.349692    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.452807    3.830288   14.389919    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.513003   -0.008401   16.422279    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.833386    2.273843   16.439747    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.139818    3.093034   18.504850    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.764223    0.742592   18.480373    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.153437    1.416803   20.432839    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.459497    3.747327   20.639666    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.161088    4.651239   10.262968    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.369480    5.339559   12.323894    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.768732    6.068528   14.302664    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.076545    4.584588   16.477511    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.391556    5.309647   18.594148    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.710096    6.014954   20.632906    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.910276    2.082088   22.203088    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.097662    4.275811    8.374575    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.590587    4.815255   24.119678    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.548384    0.844025    6.205831    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.146991    6.000096    4.543009    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.215937    0.810726   25.129708    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.369969    4.509813   24.423410    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.481334    1.462483    6.268999    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.527179    4.666634    4.624676    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.900237    0.629398   25.088374    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.140617    2.571826   22.258736    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.146689    3.499288    8.347887    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.901032    0.400578    8.195502    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.419185    4.351617   24.735014    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.760544    2.646749   24.807745    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.229790    3.164037    5.095155    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.427930    5.061057    5.065096    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.243197    1.014371   24.990949    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:11:22 -4735.692326  -1.66
iter:   2 23:12:27 -4735.367892  -2.25  -2.03
iter:   3 23:13:23 -4734.631311  -3.20  -2.28
iter:   4 23:14:23 -4734.508974  -3.66  -2.40
iter:   5 23:15:20 -4734.267833  -3.77  -2.49
iter:   6 23:16:31 -4734.786210  -3.16  -2.58
iter:   7 23:17:27 -4734.569604  -4.57  -2.21
iter:   8 23:18:44 -4734.390850  -5.21  -2.30
iter:   9 23:19:42 -4734.200201  -3.76  -2.41
iter:  10 23:20:40 -4734.206651c -4.36  -2.82
iter:  11 23:21:37 -4734.178677c -4.46  -2.87
iter:  12 23:22:34 -4734.163039c -4.94  -2.91
iter:  13 23:23:31 -4734.154222c -4.70  -3.09
iter:  14 23:24:28 -4734.156371c -4.92  -3.35
iter:  15 23:25:25 -4734.153322c -5.54  -3.52
iter:  16 23:26:22 -4734.151611c -5.53  -3.54
iter:  17 23:27:20 -4734.152698c -6.61  -3.51
iter:  18 23:28:17 -4734.151800c -6.75  -3.62
iter:  19 23:29:14 -4734.152129c -5.93  -3.58
iter:  20 23:30:11 -4734.152896c -6.13  -3.62
iter:  21 23:31:09 -4734.152342c -6.69  -3.87
iter:  22 23:32:06 -4734.153317c -6.21  -3.88
iter:  23 23:33:03 -4734.153333c -6.57  -4.00
iter:  24 23:34:00 -4734.153092c -6.80  -4.15c
iter:  25 23:34:58 -4734.153154c -7.91c -4.48c

Converged after 25 iterations.

Dipole moment: (-19.066714, -28.092029, -1.051255) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +555.632786
Potential:     -573.094539
External:        +0.000000
XC:            -4715.996187
Entropy (-ST):   -0.631701
Local:           -0.379364
--------------------------
Free energy:   -4734.469005
Extrapolated:  -4734.153154

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.32609    1.41012
  0   359      1.36198    1.25082
  0   360      1.44643    0.83554
  0   361      1.60135    0.26452

  1   358      0.98210    1.97352
  1   359      1.11693    1.90175
  1   360      1.28739    1.55751
  1   361      1.45214    0.80788


Fermi level: 1.41324

No gap

Forces in eV/Ang:
  0 Cu   -0.00325    0.09599   -0.26839
  1 Cu    0.02771   -0.12692    0.11034
  2 Cu   -0.10949    0.04412   -0.24756
  3 Cu    0.04939   -0.10949   -0.32003
  4 Cu   -0.15388    0.21004   -0.03897
  5 Cu   -0.02981    0.01512   -0.02228
  6 Cu    0.13932    0.19411    0.07726
  7 Cu   -0.05364    0.02819   -0.02900
  8 Cu   -0.07054    0.03356   -0.05188
  9 Cu    0.14571   -0.00066   -0.09591
 10 Cu    0.02451    0.04007    0.00915
 11 Cu   -0.05598   -0.06711    0.04983
 12 Cu   -0.00585   -0.02502   -0.03890
 13 Cu   -0.06267    0.02642    0.06725
 14 Cu   -0.01225    0.08746   -0.15716
 15 Cu   -0.01705    0.07162   -0.00233
 16 Cu    0.02907   -0.09415    0.16891
 17 Cu    0.01395   -0.05307    0.12032
 18 Cu   -0.11203   -0.12117    0.18937
 19 Cu    0.02041   -0.04650    0.07998
 20 Cu    0.15145    0.01986    0.27383
 21 Cu    0.03629   -0.07860    0.17294
 22 Cu    0.06274   -0.00908   -0.00471
 23 Cu   -0.03118   -0.00185    0.28176
 24 Cu   -0.05056    0.04431   -0.04012
 25 Cu    0.06429   -0.07634   -0.29428
 26 Cu   -0.26820   -0.01101    0.04936
 27 Cu   -0.04618   -0.04075    0.03335
 28 Cu   -0.05048    0.03857   -0.08821
 29 Cu   -0.00373   -0.01670   -0.08815
 30 Cu    0.06987   -0.05605   -0.07367
 31 Cu   -0.06190   -0.11196   -0.08688
 32 Cu    0.02682   -0.08629   -0.19548
 33 Cu    0.05880   -0.12673   -0.27950
 34 Cu    0.06824    0.03067    0.12511
 35 Cu   -0.01493    0.09177    0.44579
 36 Cu   -0.01657    0.08656   -0.27790
 37 Cu   -0.20221    0.14069   -0.07314
 38 Cu   -0.01830   -0.04840   -0.14631
 39 Cu    0.03024   -0.00229    0.14179
 40 Cu    0.08324    0.12537   -0.07378
 41 Cu   -0.07641   -0.11848   -0.08788
 42 Cu   -0.05419    0.04248   -0.08041
 43 Cu   -0.02244    0.05412   -0.09648
 44 Cu   -0.04412   -0.21250    0.04560
 45 Cu    0.04604    0.12203   -0.01360
 46 Cu    0.06867   -0.03021    0.25886
 47 Cu   -0.05577    0.01407    0.14982
 48 Cu   -0.09284    0.09347    0.11746
 49 Cu    0.41820   -0.05974   -0.18979
 50 Cu   -0.03177   -0.00484    0.11537
 51 Cu    0.12441   -0.06236   -0.10197
 52 Cu    0.08978   -0.03793   -0.09431
 53 Cu   -0.04717   -0.01301    0.14863
 54 Cl   -0.25350    0.09370    0.24013
 55 Cl    0.08090   -0.09553   -0.32763
 56 Cl   -0.11865    0.04928   -0.21136
 57 Cl   -0.03575   -0.04638   -0.03620
 58 Cl   -0.13893    0.09285    0.01093
 59 Cl    0.22148   -0.02748    0.11128
 60 Cl    0.18480   -0.06142    0.16423
 61 Cl   -0.02522   -0.09893   -0.12803
 62 Cl   -0.20388   -0.29105   -0.04698
 63 Cl    0.41228    0.37168    0.26087
 64 Cl    0.02924    0.06677    0.07445
 65 Cl    0.02813   -0.33401   -0.14666
 66 Cl    0.10841    0.20341    0.22391
 67 Cl   -0.33373    0.09825   -0.02812
 68 Cl   -0.09336    0.01130   -0.03038
 69 Cl    0.23150    0.02397   -0.03568
 70 Cl    0.18972    0.07428   -0.11781
 71 Cl   -0.27945   -0.03422    0.31538

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.847882    0.065587   10.199129    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.194048    2.353885    9.923033    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.327737    0.034470   10.241024    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.589815    2.356120   10.276763    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.953578    3.019109   12.268629    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.616495    0.799242   12.286010    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.521665    2.981783   12.127559    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.213430    0.801381   12.225483    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.535751    1.517019   14.314447    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.768383    3.800011   14.358391    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.908368    1.525818   14.355290    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.236732    3.807325   14.327441    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.898438    0.032255   16.463567    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.226389    2.293927   16.384296    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.252291   -0.003573   16.450715    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.572758    2.293835   16.395473    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.868051    3.045523   18.443988    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.539106    0.784041   18.434706    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.516449    3.067395   18.476974    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.193991    0.791031   18.473727    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.418250    1.429281   20.536578    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.798487    3.776841   20.626603    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.830027    1.320433   20.491378    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.182050    3.765032   20.540566    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.564242    4.595361   10.134906    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.873577    4.650176   10.306456    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.288410    5.305658   12.293010    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.808093    5.318001   12.244902    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.109393    6.072675   14.365494    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.530769    6.088227   14.388297    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.483430    4.597170   16.473821    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.884424    4.600074   16.440021    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.136373    5.316919   18.557352    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.800990    5.325092   18.592728    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.097307    5.956707   20.645207    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.461050    5.960703   20.538080    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.523797    0.090640   10.167879    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.904127    2.249721   10.100265    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.122265    3.062211   12.339737    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.834372    0.772257   12.200889    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.116521    1.497077   14.353259    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.453593    3.829027   14.385044    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.504630    0.001824   16.419213    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.828708    2.284485   16.439691    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.130406    3.096070   18.511851    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.769342    0.744239   18.480157    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.158499    1.408395   20.449843    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.452550    3.738683   20.646080    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.152031    4.663408   10.250386    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.375832    5.341265   12.310525    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.765663    6.070982   14.300211    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.066155    4.586534   16.460905    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.396734    5.306459   18.579492    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.698858    6.010259   20.638642    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.959164    2.040323   22.251038    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.077202    4.325370    8.320781    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.544434    4.828087   24.160154    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.517634    0.769255    6.159320    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.111464    6.032672    4.348904    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.273021    0.824627   25.271495    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.305441    4.490103   24.510825    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.483637    1.459272    6.192953    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.524664    4.617692    4.440272    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.954742    0.648968   25.240317    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.132523    2.568441   22.301242    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.215491    3.467130    8.330048    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.926800    0.378559    8.174758    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.350031    4.339943   24.831365    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.775638    2.673556   24.899729    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.234312    3.180486    4.947669    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.451163    5.036155    4.936437    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.289992    1.050289   25.131088    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:36:27 -4735.967625  -1.65
iter:   2 23:37:24 -4736.081411  -2.19  -2.00
iter:   3 23:38:25 -4735.062377  -3.00  -2.21
iter:   4 23:39:32 -4734.879678  -3.47  -2.34
iter:   5 23:40:32 -4734.563989  -3.74  -2.45
iter:   6 23:41:28 -4735.156281  -3.07  -2.55
iter:   7 23:42:25 -4734.935954  -4.24  -2.15
iter:   8 23:43:22 -4734.706957  -5.16  -2.22
iter:   9 23:44:19 -4734.485347  -3.64  -2.33
iter:  10 23:45:15 -4734.553205c -3.76  -2.67
iter:  11 23:46:13 -4734.427047c -3.89  -2.50
iter:  12 23:47:09 -4734.387932c -4.24  -2.85
iter:  13 23:48:05 -4734.411226c -4.55  -3.00
iter:  14 23:49:00 -4734.415376c -5.15  -3.14
iter:  15 23:49:56 -4734.397999c -4.94  -3.04
iter:  16 23:50:52 -4734.387489c -5.23  -3.37
iter:  17 23:51:47 -4734.390154c -5.81  -3.59
iter:  18 23:52:43 -4734.386534c -5.59  -3.60
iter:  19 23:53:39 -4734.390037c -5.71  -3.64
iter:  20 23:54:34 -4734.387305c -6.49  -3.77
iter:  21 23:55:38 -4734.388445c -6.22  -3.90
iter:  22 23:56:35 -4734.387859c -6.37  -3.98
iter:  23 23:57:31 -4734.388710c -6.76  -4.23c
iter:  24 23:58:29 -4734.387876c -7.11  -4.14c
iter:  25 23:59:26 -4734.387614c -7.21  -4.49c
iter:  26 00:00:16 -4734.387607c -8.24c -4.64c

Converged after 26 iterations.

Dipole moment: (-21.299806, -29.165815, -1.128346) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +550.005078
Potential:     -568.752231
External:        +0.000000
XC:            -4714.904241
Entropy (-ST):   -0.642854
Local:           -0.414786
--------------------------
Free energy:   -4734.709034
Extrapolated:  -4734.387607

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.31085    1.39994
  0   359      1.34936    1.22701
  0   360      1.42345    0.86146
  0   361      1.57514    0.28474

  1   358      0.96101    1.97440
  1   359      1.09665    1.90417
  1   360      1.27265    1.54734
  1   361      1.42582    0.84986


Fermi level: 1.39556

No gap

Forces in eV/Ang:
  0 Cu    0.01027    0.14544   -0.19840
  1 Cu    0.05126   -0.18118    0.12783
  2 Cu   -0.12581    0.07128   -0.20582
  3 Cu    0.00885   -0.11952   -0.35198
  4 Cu   -0.12375    0.20385   -0.04458
  5 Cu   -0.04685    0.00081   -0.08645
  6 Cu    0.03617    0.19878    0.10716
  7 Cu   -0.04475    0.01819    0.00329
  8 Cu   -0.06657    0.02693   -0.02147
  9 Cu    0.19090    0.00792   -0.03448
 10 Cu    0.00592    0.06590   -0.03465
 11 Cu   -0.10549   -0.05515    0.06301
 12 Cu   -0.05467   -0.00988   -0.08719
 13 Cu   -0.07227    0.04993    0.05658
 14 Cu    0.00904    0.11984   -0.19046
 15 Cu   -0.00458    0.05047    0.00652
 16 Cu    0.03789   -0.11646    0.18435
 17 Cu    0.07203   -0.01969    0.16043
 18 Cu   -0.08487   -0.13019    0.21334
 19 Cu    0.02290   -0.01645    0.08091
 20 Cu    0.09340    0.01257    0.22240
 21 Cu    0.02617   -0.02354    0.13573
 22 Cu    0.07373   -0.03589   -0.08791
 23 Cu    0.02394   -0.00934    0.22838
 24 Cu    0.01266   -0.05696   -0.04996
 25 Cu   -0.06072   -0.00097   -0.17831
 26 Cu   -0.21117   -0.01523   -0.01604
 27 Cu   -0.03537   -0.02682    0.07900
 28 Cu    0.01868    0.00347   -0.11862
 29 Cu   -0.04171   -0.03225   -0.10159
 30 Cu    0.05072   -0.08750   -0.10902
 31 Cu   -0.06940   -0.16772   -0.05843
 32 Cu    0.05074   -0.11062   -0.10764
 33 Cu   -0.02263   -0.08542   -0.25765
 34 Cu    0.09317    0.01759    0.15172
 35 Cu   -0.00704    0.03837    0.42929
 36 Cu    0.02239    0.06256   -0.29819
 37 Cu   -0.12227    0.23484   -0.11810
 38 Cu    0.01351   -0.01550   -0.14510
 39 Cu   -0.00435    0.01620    0.05800
 40 Cu    0.05843    0.14794   -0.06003
 41 Cu   -0.08618   -0.09806   -0.09564
 42 Cu   -0.02831    0.02776   -0.06581
 43 Cu   -0.02779    0.03476   -0.09923
 44 Cu   -0.02882   -0.24961    0.05539
 45 Cu    0.00111    0.14803    0.04865
 46 Cu    0.06139   -0.03196    0.17949
 47 Cu   -0.06400    0.04223    0.13565
 48 Cu   -0.08383   -0.04940   -0.02955
 49 Cu    0.37961   -0.07653   -0.18226
 50 Cu   -0.03690   -0.01221    0.16476
 51 Cu    0.18091   -0.08140   -0.05675
 52 Cu    0.07194   -0.03330   -0.04527
 53 Cu   -0.01658   -0.02193    0.10942
 54 Cl   -0.31372    0.13133    0.28799
 55 Cl    0.13640   -0.13499   -0.28875
 56 Cl   -0.11483    0.13490   -0.21281
 57 Cl    0.12022   -0.05636   -0.03378
 58 Cl   -0.06900    0.10096    0.02454
 59 Cl    0.09161   -0.03233    0.09192
 60 Cl    0.15283    0.04733    0.16424
 61 Cl   -0.15430   -0.03050   -0.11587
 62 Cl    0.19994    0.17146   -0.16948
 63 Cl    0.40565    0.30996    0.23706
 64 Cl    0.04354    0.08106    0.09707
 65 Cl   -0.00176   -0.30421   -0.00998
 66 Cl    0.09187    0.21482    0.22219
 67 Cl   -0.23675    0.08576   -0.02715
 68 Cl   -0.12857   -0.02675   -0.02202
 69 Cl   -0.20207   -0.42872    0.12942
 70 Cl    0.15833    0.07731   -0.08736
 71 Cl   -0.17571   -0.11904    0.29162

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.841354    0.076881   10.160614    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.191255    2.367583    9.892918    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.318036    0.044490   10.233360    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.588914    2.357655   10.256120    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.948720    3.035596   12.262531    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.625770    0.801042   12.281320    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.531361    2.997407   12.103516    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.206915    0.811844   12.207548    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.530835    1.525197   14.303001    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.770320    3.802184   14.333795    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.915874    1.531625   14.365294    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.239917    3.801138   14.329785    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.902611    0.034846   16.482515    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.224901    2.296443   16.402604    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.251925    0.005261   16.449036    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.568144    2.300422   16.405136    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.863907    3.041513   18.460165    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.541138    0.776773   18.457251    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.501338    3.059341   18.507992    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.198861    0.786019   18.510881    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.440794    1.429233   20.578720    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.796550    3.756838   20.665610    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.838121    1.321879   20.521051    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.169971    3.767346   20.576767    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.538514    4.619602   10.105524    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.886215    4.641844   10.265217    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.263401    5.306886   12.296230    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.798925    5.323243   12.224904    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.100977    6.078186   14.346888    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.534567    6.089176   14.390562    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.488983    4.595190   16.478075    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.881697    4.598018   16.428427    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.135911    5.308285   18.555638    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.811107    5.299628   18.590928    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.097377    5.952723   20.648276    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.463227    5.955657   20.557027    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.520184    0.096795   10.156138    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.887372    2.256861   10.085331    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.121491    3.059543   12.323109    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.840776    0.770953   12.212515    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.124817    1.504116   14.355114    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.449957    3.824584   14.372971    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.495365    0.013677   16.413995    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.821846    2.296589   16.434595    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.120084    3.084969   18.522850    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.775135    0.753841   18.486196    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.166346    1.398182   20.473216    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.441500    3.733272   20.659188    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.140257    4.666307   10.224861    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.402590    5.339013   12.287482    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.759369    6.071873   14.305936    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.066882    4.583081   16.442409    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.405140    5.301357   18.565283    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.687791    6.003811   20.647526    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.991339    2.005824   22.320163    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.066699    4.368118    8.255991    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.492052    4.851178   24.186697    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.485571    0.685239    6.111323    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.076038    6.069502    4.157658    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.329991    0.834532   25.418289    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.245211    4.475864   24.606266    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.483355    1.454709    6.110122    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.546020    4.587792    4.243676    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.029436    0.682590   25.404219    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.125774    2.569769   22.351478    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.281704    3.427460    8.324964    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.963309    0.371499    8.165730    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.274181    4.335234   24.926787    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.783537    2.699263   24.990132    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.216675    3.165280    4.812872    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.476106    5.012824    4.803062    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.331604    1.078251   25.285941    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:02:05 -4738.576201  -1.55
iter:   2 00:02:53 -4737.710077  -1.83  -1.81
iter:   3 00:03:40 -4735.569471  -2.78  -2.07
iter:   4 00:04:27 -4735.421364  -3.40  -2.32
iter:   5 00:05:14 -4735.111600  -3.58  -2.37
iter:   6 00:06:01 -4735.232232c -2.88  -2.43
iter:   7 00:06:49 -4734.929913c -4.07  -2.19
iter:   8 00:07:36 -4734.819264  -4.93  -2.34
iter:   9 00:08:23 -4734.695509c -3.84  -2.43
iter:  10 00:09:10 -4734.668791c -4.73  -2.92
iter:  11 00:09:57 -4734.668380c -5.18  -2.97
iter:  12 00:10:44 -4734.717776c -4.41  -3.06
iter:  13 00:11:38 -4734.686909c -4.94  -3.02
iter:  14 00:12:25 -4734.675805c -5.69  -3.33
iter:  15 00:13:12 -4734.671352c -6.14  -3.53
iter:  16 00:13:59 -4734.674253c -5.57  -3.65
iter:  17 00:14:46 -4734.670923c -6.53  -3.77
iter:  18 00:15:34 -4734.673031c -5.70  -3.94
iter:  19 00:16:21 -4734.672621c -6.84  -3.97
iter:  20 00:17:09 -4734.670025c -6.25  -4.02c
iter:  21 00:18:07 -4734.671805c -6.60  -3.96
iter:  22 00:18:55 -4734.671347c -7.70c -4.34c

Converged after 22 iterations.

Dipole moment: (-24.798878, -30.840701, -1.191280) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +539.566136
Potential:     -560.636863
External:        +0.000000
XC:            -4712.820362
Entropy (-ST):   -0.654398
Local:           -0.453060
--------------------------
Free energy:   -4734.998547
Extrapolated:  -4734.671347

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.30565    1.38894
  0   359      1.34887    1.19203
  0   360      1.41199    0.87941
  0   361      1.55710    0.31066

  1   358      0.96313    1.97177
  1   359      1.08888    1.90413
  1   360      1.25640    1.57621
  1   361      1.40877    0.89533


Fermi level: 1.38776

No gap

Forces in eV/Ang:
  0 Cu   -0.00259    0.11383   -0.07864
  1 Cu    0.07018   -0.17860    0.15596
  2 Cu   -0.12177    0.07415   -0.15884
  3 Cu    0.01746   -0.12864   -0.29096
  4 Cu   -0.09683    0.12130   -0.08903
  5 Cu   -0.06832    0.00949   -0.11272
  6 Cu   -0.05189    0.15710    0.11899
  7 Cu   -0.00445    0.00143    0.00882
  8 Cu   -0.04600    0.01893    0.00467
  9 Cu    0.17278    0.01529    0.02021
 10 Cu   -0.02766    0.04983   -0.07650
 11 Cu   -0.10477   -0.01817    0.04535
 12 Cu   -0.06690   -0.01234   -0.12602
 13 Cu   -0.07008    0.03972    0.04603
 14 Cu    0.01423    0.08668   -0.12874
 15 Cu    0.01368    0.01456    0.01366
 16 Cu    0.02994   -0.10692    0.17377
 17 Cu    0.09469   -0.02800    0.10854
 18 Cu   -0.03196   -0.10541    0.16379
 19 Cu    0.02893   -0.02711    0.00510
 20 Cu    0.05456    0.01879    0.20930
 21 Cu    0.02611   -0.00313    0.10826
 22 Cu    0.08365    0.02100   -0.01194
 23 Cu    0.04748   -0.04145    0.19259
 24 Cu    0.05504   -0.11273   -0.03773
 25 Cu   -0.11402    0.04570   -0.13514
 26 Cu   -0.09761   -0.00433   -0.07979
 27 Cu    0.01496   -0.01432    0.03207
 28 Cu    0.07328   -0.01443   -0.11128
 29 Cu   -0.06894   -0.02941   -0.11794
 30 Cu    0.02141   -0.09062   -0.10902
 31 Cu   -0.04379   -0.15314    0.00341
 32 Cu    0.06677   -0.08117   -0.03367
 33 Cu   -0.08162   -0.02464   -0.15359
 34 Cu    0.08141   -0.00747    0.13481
 35 Cu    0.01834   -0.01749    0.31416
 36 Cu    0.05799    0.03326   -0.25357
 37 Cu   -0.08069    0.23579   -0.09599
 38 Cu    0.03562    0.01461   -0.15284
 39 Cu   -0.05472    0.06830   -0.03656
 40 Cu    0.02576    0.12384   -0.08176
 41 Cu   -0.07543   -0.06536   -0.08952
 42 Cu    0.00206    0.00282   -0.01984
 43 Cu   -0.03919    0.01168   -0.06201
 44 Cu   -0.00692   -0.21481    0.05063
 45 Cu   -0.02773    0.10282    0.05625
 46 Cu   -0.02783    0.00862    0.23743
 47 Cu   -0.04590    0.04134    0.12152
 48 Cu   -0.07637   -0.03735    0.01451
 49 Cu    0.20138   -0.05322   -0.16583
 50 Cu   -0.02763    0.00407    0.16252
 51 Cu    0.18609   -0.06034   -0.00263
 52 Cu    0.03266   -0.03210    0.00075
 53 Cu    0.03000   -0.01816    0.05692
 54 Cl   -0.31198    0.13021    0.10169
 55 Cl    0.16653   -0.15863   -0.15898
 56 Cl   -0.11522    0.19610   -0.26819
 57 Cl    0.15667   -0.00408   -0.02765
 58 Cl   -0.02679    0.08751    0.05481
 59 Cl   -0.10206   -0.04199    0.06451
 60 Cl   -0.00187    0.14025    0.10658
 61 Cl   -0.16495    0.00530   -0.09820
 62 Cl   -0.14308   -0.20703    0.00959
 63 Cl    0.34002    0.18414    0.21803
 64 Cl    0.05183    0.03699   -0.03939
 65 Cl   -0.02937   -0.29583   -0.06282
 66 Cl    0.08935    0.20262    0.16489
 67 Cl   -0.00213    0.07472   -0.00801
 68 Cl   -0.11467    0.00301   -0.03884
 69 Cl    0.10671   -0.03882    0.01569
 70 Cl    0.16067    0.10482   -0.06047
 71 Cl   -0.02037   -0.14565    0.23897

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.834827    0.088174   10.122099    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.188462    2.381282    9.862802    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.308335    0.054510   10.225696    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.588013    2.359190   10.235476    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.943863    3.052083   12.256433    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.635045    0.802842   12.276629    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.541058    3.013031   12.079472    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.200399    0.822307   12.189614    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.525919    1.533376   14.291554    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.772257    3.804357   14.309198    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.923380    1.537433   14.375299    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.243103    3.794952   14.332129    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.906784    0.037438   16.501463    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.223414    2.298958   16.420913    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.251558    0.014095   16.447356    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.563530    2.307009   16.414798    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.859763    3.037503   18.476342    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.543169    0.769505   18.479796    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.486228    3.051287   18.539010    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.203732    0.781008   18.548035    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.463339    1.429185   20.620862    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.794613    3.736835   20.704617    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.846216    1.323326   20.550725    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.157892    3.769659   20.612967    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.512786    4.643844   10.076143    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.898854    4.633511   10.223978    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.238392    5.308114   12.299450    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.789757    5.328484   12.204907    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.092562    6.083698   14.328281    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.538365    6.090126   14.392827    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.494536    4.593210   16.482328    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.878970    4.595963   16.416833    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.135448    5.299651   18.553924    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.821224    5.274164   18.589129    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.097447    5.948738   20.651345    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.465403    5.950610   20.575974    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.516571    0.102950   10.144398    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.870617    2.264002   10.070397    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.120717    3.056876   12.306482    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.847180    0.769649   12.224140    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.133113    1.511156   14.356969    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.446321    3.820142   14.360897    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.486101    0.025530   16.408777    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.814983    2.308692   16.429499    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.109761    3.073869   18.533848    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.780928    0.763444   18.492235    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.174193    1.387969   20.496589    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.430450    3.727862   20.672296    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.128484    4.669207   10.199336    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.429348    5.336761   12.264438    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.753075    6.072763   14.311662    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.067610    4.579628   16.423912    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.413546    5.296255   18.551074    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.676724    5.997363   20.656409    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.023515    1.971325   22.389287    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.056196    4.410865    8.191201    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.439670    4.874269   24.213241    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.453507    0.601224    6.063325    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.040612    6.106331    3.966411    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.386961    0.844437   25.565082    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.184981    4.461626   24.701707    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.483072    1.450147    6.027290    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.567375    4.557892    4.047080    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.104130    0.716213   25.568122    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.119024    2.571097   22.401715    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.347918    3.387790    8.319881    ( 0.0000,  0.0000,  0.0000)
  66 Cl     3.999817    0.364439    8.156702    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.198332    4.330525   25.022209    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.791435    2.724970   25.080534    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.199039    3.150074    4.678076    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.501050    4.989493    4.669687    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.373216    1.106213   25.440793    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:20:08 -4739.115365  -1.55
iter:   2 00:20:55 -4742.891575  -1.68  -1.77
iter:   3 00:21:43 -4735.977316  -2.36  -1.72
iter:   4 00:22:30 -4736.028863  -2.90  -2.22
iter:   5 00:23:17 -4735.318063  -3.65  -2.23
iter:   6 00:24:05 -4734.907952  -2.93  -2.43
iter:   7 00:24:52 -4734.851108  -4.02  -2.47
iter:   8 00:25:40 -4734.824952c -4.09  -2.62
iter:   9 00:26:27 -4734.836447c -4.23  -2.92
iter:  10 00:27:15 -4734.838591c -4.35  -3.01
iter:  11 00:28:02 -4734.855089c -4.54  -3.08
iter:  12 00:28:50 -4734.829844c -5.41  -3.00
iter:  13 00:29:37 -4734.807098c -4.99  -3.23
iter:  14 00:30:24 -4734.817050c -6.27  -3.55
iter:  15 00:31:11 -4734.806810c -5.05  -3.44
iter:  16 00:31:59 -4734.809663c -6.23  -3.84
iter:  17 00:32:46 -4734.806087c -6.05  -3.98
iter:  18 00:33:34 -4734.811108c -6.23  -3.90
iter:  19 00:34:21 -4734.808353c -6.65  -3.88
iter:  20 00:35:10 -4734.809053c -6.96  -4.28c
iter:  21 00:36:14 -4734.808369c -7.03  -4.28c
iter:  22 00:37:22 -4734.808211c -7.36  -4.51c
iter:  23 00:38:27 -4734.808467c -7.07  -4.60c
iter:  24 00:39:28 -4734.808572c -8.28c -4.76c

Converged after 24 iterations.

Dipole moment: (-29.280611, -32.792579, -1.245382) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +530.107986
Potential:     -553.261710
External:        +0.000000
XC:            -4710.830322
Entropy (-ST):   -0.666513
Local:           -0.491270
--------------------------
Free energy:   -4735.141828
Extrapolated:  -4734.808572

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.30153    1.38188
  0   359      1.34905    1.16319
  0   360      1.40321    0.89424
  0   361      1.54111    0.33842

  1   358      0.98623    1.96250
  1   359      1.08768    1.89986
  1   360      1.23972    1.61150
  1   361      1.39308    0.94457


Fermi level: 1.38198

No gap

Forces in eV/Ang:
  0 Cu   -0.01302    0.08311    0.03307
  1 Cu    0.09335   -0.18457    0.18384
  2 Cu   -0.12150    0.08156   -0.10598
  3 Cu    0.03441   -0.14833   -0.20206
  4 Cu   -0.07083    0.03271   -0.13168
  5 Cu   -0.09325    0.02323   -0.13785
  6 Cu   -0.14024    0.11789    0.13361
  7 Cu    0.03540   -0.01017    0.01604
  8 Cu   -0.02447    0.00891    0.02968
  9 Cu    0.15402    0.02293    0.07088
 10 Cu   -0.06184    0.03485   -0.11272
 11 Cu   -0.10399    0.02144    0.02817
 12 Cu   -0.08226   -0.01404   -0.15835
 13 Cu   -0.06949    0.03433    0.03694
 14 Cu    0.01775    0.05584   -0.07151
 15 Cu    0.03080   -0.01904    0.01976
 16 Cu    0.02137   -0.10079    0.17287
 17 Cu    0.11715   -0.03706    0.06589
 18 Cu    0.01906   -0.08009    0.13037
 19 Cu    0.03347   -0.03874   -0.06331
 20 Cu    0.01551    0.01839    0.19581
 21 Cu    0.02916    0.02685    0.07647
 22 Cu    0.09055    0.07268    0.06233
 23 Cu    0.06857   -0.07235    0.16138
 24 Cu    0.10996   -0.17180   -0.02946
 25 Cu   -0.16802    0.09481   -0.09308
 26 Cu    0.02796    0.00601   -0.13722
 27 Cu    0.05906   -0.00094   -0.01250
 28 Cu    0.12747   -0.03115   -0.10567
 29 Cu   -0.09797   -0.02754   -0.13321
 30 Cu   -0.01099   -0.08927   -0.11161
 31 Cu   -0.01849   -0.13989    0.05970
 32 Cu    0.08269   -0.05159    0.03856
 33 Cu   -0.13524    0.04124   -0.05614
 34 Cu    0.06578   -0.03472    0.12408
 35 Cu    0.04219   -0.07205    0.21321
 36 Cu    0.09171    0.00573   -0.20530
 37 Cu   -0.03502    0.23961   -0.07728
 38 Cu    0.06018    0.04242   -0.16174
 39 Cu   -0.10129    0.11958   -0.12647
 40 Cu   -0.00488    0.10002   -0.10128
 41 Cu   -0.06257   -0.03233   -0.08374
 42 Cu    0.03463   -0.02109    0.02126
 43 Cu   -0.04613   -0.01594   -0.02995
 44 Cu    0.01988   -0.18778    0.05539
 45 Cu   -0.05664    0.05482    0.06924
 46 Cu   -0.11309    0.04693    0.29823
 47 Cu   -0.02766    0.04046    0.10728
 48 Cu   -0.07369   -0.03898    0.04586
 49 Cu    0.02475   -0.02912   -0.15329
 50 Cu   -0.02048    0.01987    0.15905
 51 Cu    0.18921   -0.03562    0.04331
 52 Cu   -0.00848   -0.02694    0.04617
 53 Cu    0.07528   -0.01678    0.00633
 54 Cl   -0.31025    0.12724   -0.06698
 55 Cl    0.19712   -0.18671   -0.03373
 56 Cl   -0.12844    0.23091   -0.29594
 57 Cl    0.11715    0.05247   -0.03109
 58 Cl   -0.09624    0.01039    0.09282
 59 Cl   -0.30068   -0.06240    0.07316
 60 Cl   -0.15852    0.22402    0.06318
 61 Cl   -0.10883    0.00785   -0.08479
 62 Cl   -0.49177   -0.58367    0.18567
 63 Cl    0.28774    0.08861    0.21705
 64 Cl    0.05695    0.00481   -0.16043
 65 Cl   -0.09038   -0.25774   -0.12976
 66 Cl    0.08517    0.19756    0.09257
 67 Cl    0.23873    0.07266    0.03152
 68 Cl   -0.10491    0.04614   -0.04222
 69 Cl    0.42621    0.32157   -0.15065
 70 Cl    0.23862    0.17769   -0.09443
 71 Cl    0.14541   -0.17352    0.21590

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.814882    0.097053   10.094580    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.200078    2.382115    9.871427    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.281247    0.073461   10.197582    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.590251    2.342614   10.181664    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.924363    3.073197   12.234021    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.631961    0.807069   12.251523    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.539974    3.045157   12.076625    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.198229    0.829082   12.173045    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.517766    1.542451   14.283198    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.793376    3.808950   14.288764    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.923676    1.546217   14.372993    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.234525    3.790465   14.337674    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.902203    0.037529   16.503207    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.212470    2.303382   16.446395    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.253240    0.028392   16.437251    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.562097    2.310348   16.429127    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.857861    3.023823   18.513345    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.551190    0.749956   18.502423    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.469945    3.033613   18.583692    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.215335    0.765124   18.574544    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.490166    1.425784   20.683258    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.801462    3.728094   20.743118    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.865667    1.330370   20.590250    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.158331    3.776206   20.667365    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.489940    4.656317   10.045838    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.901893    4.628500   10.144326    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.210203    5.312074   12.287164    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.787239    5.335572   12.182452    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.099129    6.085254   14.293250    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.530019    6.087548   14.377900    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.500257    4.580232   16.472525    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.874730    4.578666   16.409492    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.147340    5.285914   18.556099    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.817467    5.250667   18.581972    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.104969    5.941810   20.671810    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.473458    5.937742   20.626902    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.527911    0.106969   10.101538    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.847253    2.288251   10.050184    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.126747    3.055144   12.262890    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.841802    0.781561   12.220215    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.142428    1.528684   14.344536    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.434273    3.810973   14.335104    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.480694    0.035809   16.405488    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.801790    2.320552   16.419988    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.102908    3.038016   18.552055    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.785842    0.777148   18.503887    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.166152    1.385840   20.571375    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.412997    3.728835   20.702032    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.114911    4.668102   10.177368    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.463886    5.335234   12.227526    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.742556    6.076561   14.335756    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.090647    4.570582   16.405563    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.423659    5.286832   18.541489    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.674138    5.990362   20.669869    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.006382    1.959544   22.448887    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.079914    4.421903    8.131382    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.380307    4.920328   24.186849    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.432202    0.522378    6.022376    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.011248    6.142349    3.835771    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.422237    0.838789   25.690855    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.120764    4.473133   24.788316    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.468666    1.436174    5.942459    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.545412    4.491265    3.909742    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.202278    0.754955   25.732381    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.118079    2.573111   22.433697    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.390878    3.330472    8.314635    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.049080    0.392305    8.160917    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.154015    4.345763   25.098730    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.790511    2.762456   25.141801    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.221462    3.156129    4.566103    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.541843    4.989066    4.550637    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.400953    1.109442   25.599658    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:40:42 -4761.535895  -1.24
iter:   2 00:41:29 -4824.817353  -0.62  -1.39
iter:   3 00:42:17 -4751.702015  -0.86  -1.22
iter:   4 00:43:05 -4753.914453  -1.57  -1.67
iter:   5 00:43:52 -4741.380955  -2.92  -1.47
iter:   6 00:44:39 -4736.388561  -2.72  -1.82
iter:   7 00:45:26 -4735.731004  -3.17  -2.18
iter:   8 00:46:13 -4735.336251  -2.81  -2.26
iter:   9 00:46:59 -4735.221327  -3.75  -2.42
iter:  10 00:47:46 -4735.140321c -3.74  -2.55
iter:  11 00:48:33 -4735.125712c -4.66  -2.74
iter:  12 00:49:20 -4735.138758c -3.97  -2.78
iter:  13 00:50:07 -4735.137266c -4.47  -2.89
iter:  14 00:50:54 -4735.134584c -4.28  -2.86
iter:  15 00:51:41 -4735.092007c -4.61  -3.05
iter:  16 00:52:28 -4735.098769c -5.00  -3.19
iter:  17 00:53:16 -4735.097289c -4.91  -3.26
iter:  18 00:54:03 -4735.095586c -5.55  -3.37
iter:  19 00:54:50 -4735.095585c -5.99  -3.43
iter:  20 00:55:38 -4735.092382c -5.99  -3.48
iter:  21 00:56:25 -4735.093327c -6.51  -3.52
iter:  22 00:57:12 -4735.093891c -5.74  -3.56
iter:  23 00:57:59 -4735.091284c -6.09  -3.73
iter:  24 00:58:47 -4735.093717c -6.36  -3.71
iter:  25 00:59:34 -4735.094348c -6.64  -3.99
iter:  26 01:00:22 -4735.095010c -6.54  -4.06c
iter:  27 01:01:09 -4735.094520c -7.14  -4.19c
iter:  28 01:01:57 -4735.093860c -7.52c -4.29c

Converged after 28 iterations.

Dipole moment: (-36.831835, -34.835618, -1.355169) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +523.218485
Potential:     -548.003551
External:        +0.000000
XC:            -4709.443436
Entropy (-ST):   -0.669144
Local:           -0.530786
--------------------------
Free energy:   -4735.428432
Extrapolated:  -4735.093860

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.30568    1.38156
  0   359      1.36240    1.11776
  0   360      1.40982    0.88177
  0   361      1.53967    0.35419

  1   358      0.99725    1.95986
  1   359      1.09246    1.89919
  1   360      1.21427    1.69571
  1   361      1.38944    0.98310


Fermi level: 1.38606

No gap

Forces in eV/Ang:
  0 Cu    0.06146    0.01049    0.05652
  1 Cu    0.05363   -0.17345    0.19201
  2 Cu   -0.07040    0.01835   -0.03483
  3 Cu    0.07028   -0.11587   -0.02236
  4 Cu    0.01441   -0.08454   -0.17559
  5 Cu   -0.08718    0.02476   -0.09804
  6 Cu   -0.16720    0.02882    0.12133
  7 Cu    0.05992    0.00975   -0.02309
  8 Cu    0.00438    0.01704    0.05532
  9 Cu    0.03471    0.02731    0.07627
 10 Cu   -0.07437   -0.02210   -0.12428
 11 Cu   -0.05061    0.05906   -0.05108
 12 Cu   -0.03989   -0.05891   -0.16782
 13 Cu   -0.04730   -0.01096   -0.00288
 14 Cu    0.01240   -0.01889    0.04496
 15 Cu    0.02687   -0.05606   -0.00357
 16 Cu    0.00192   -0.06290    0.13773
 17 Cu    0.05653    0.00668    0.20846
 18 Cu    0.07898   -0.02257    0.04317
 19 Cu   -0.00861   -0.04014   -0.03005
 20 Cu   -0.13039   -0.02208    0.03764
 21 Cu    0.00651    0.07037    0.00593
 22 Cu   -0.00388   -0.03159   -0.07176
 23 Cu    0.06146   -0.08237    0.05775
 24 Cu    0.17391   -0.15216    0.01673
 25 Cu   -0.21224    0.11321    0.04449
 26 Cu    0.12071    0.03781   -0.15948
 27 Cu    0.05526    0.00937   -0.02683
 28 Cu    0.08773   -0.01065   -0.01143
 29 Cu   -0.05279   -0.00966   -0.12744
 30 Cu   -0.02308   -0.03088   -0.05552
 31 Cu    0.02776   -0.06205    0.13553
 32 Cu    0.05207   -0.00938    0.10091
 33 Cu   -0.07745    0.05775    0.06670
 34 Cu    0.01818   -0.02883    0.04097
 35 Cu    0.05569   -0.00465    0.01754
 36 Cu    0.04578   -0.03400   -0.07623
 37 Cu    0.00283    0.20506   -0.01999
 38 Cu    0.02952    0.07114   -0.09834
 39 Cu   -0.12492    0.11623   -0.14018
 40 Cu   -0.05312    0.02138   -0.09332
 41 Cu    0.01508    0.02326   -0.04160
 42 Cu    0.03259   -0.04733    0.06964
 43 Cu   -0.00928   -0.05106    0.03643
 44 Cu    0.03810   -0.05171    0.06671
 45 Cu   -0.01969   -0.05092    0.10847
 46 Cu    0.06091   -0.04781    0.01392
 47 Cu    0.03998    0.03025    0.05789
 48 Cu   -0.04432   -0.01895    0.01365
 49 Cu   -0.13170    0.03071   -0.13821
 50 Cu    0.01012    0.02698   -0.02626
 51 Cu    0.07615    0.02688    0.11947
 52 Cu   -0.05632   -0.04159    0.10939
 53 Cu    0.11075   -0.03265   -0.06207
 54 Cl   -0.28281    0.13410    0.06525
 55 Cl    0.18805   -0.19717   -0.02943
 56 Cl   -0.11551    0.19884   -0.34265
 57 Cl   -0.23158    0.22794   -0.08078
 58 Cl    0.23500    0.24748   -0.07585
 59 Cl   -0.39115   -0.07176    0.09264
 60 Cl    0.08123    0.25205    0.04428
 61 Cl    0.25597   -0.13529   -0.08801
 62 Cl    0.24164    0.17180   -0.17455
 63 Cl    0.21416    0.15630    0.18119
 64 Cl    0.05979    0.03137   -0.01612
 65 Cl   -0.16510   -0.12530   -0.30310
 66 Cl    0.03367    0.14757   -0.00622
 67 Cl   -0.01928    0.06066    0.01344
 68 Cl   -0.07773   -0.01879   -0.01743
 69 Cl   -0.32493   -0.41569    0.18875
 70 Cl   -0.11823   -0.09908    0.08333
 71 Cl    0.28752   -0.14631    0.20728

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.806043    0.104566   10.075730    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.210951    2.367907    9.888261    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.254544    0.088788   10.174932    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.599955    2.321402   10.143001    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.911709    3.081578   12.201420    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.623085    0.813155   12.226190    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.526675    3.072096   12.083787    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.201708    0.836987   12.156489    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.511924    1.551700   14.280810    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.810326    3.815112   14.278413    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.917909    1.550523   14.361746    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.225167    3.792367   14.336887    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.896751    0.031996   16.492141    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.200496    2.305357   16.466020    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.255449    0.037122   16.435973    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.562867    2.308504   16.439931    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.855979    3.008454   18.553610    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.558121    0.734206   18.535624    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.464225    3.018814   18.621397    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.223419    0.748951   18.593220    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.498253    1.420866   20.737708    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.807807    3.727033   20.775225    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.881886    1.335818   20.622543    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.161412    3.771914   20.716399    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.487976    4.654881   10.020071    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.893029    4.631425   10.084359    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.198561    5.318968   12.265982    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.788720    5.341825   12.163129    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.109582    6.086855   14.266439    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.520564    6.085418   14.356124    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.502836    4.569031   16.462044    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.874342    4.561728   16.416300    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.159672    5.275799   18.564671    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.810160    5.235758   18.583504    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.111309    5.933275   20.689042    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.484131    5.928338   20.665353    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.537447    0.109301   10.063419    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.828213    2.325511   10.033459    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.132886    3.059849   12.222249    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.827471    0.800303   12.207594    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.145130    1.543401   14.326986    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.427391    3.806218   14.312223    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.478202    0.040185   16.409390    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.791074    2.325570   16.416462    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.100113    3.008117   18.572069    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.789147    0.781950   18.521188    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.167111    1.378374   20.627687    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.405623    3.729354   20.730421    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.093129    4.665133   10.155435    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.482390    5.339013   12.190673    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.735418    6.081977   14.349139    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.112630    4.567395   16.401951    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.426035    5.275803   18.542828    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.681082    5.981106   20.674374    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.978786    1.954118   22.505190    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.100862    4.426796    8.085364    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.317808    4.970510   24.144648    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.400333    0.476366    5.973165    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.988800    6.194453    3.693379    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.442536    0.834067   25.817679    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.078023    4.499788   24.872790    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.474177    1.417012    5.859678    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.545398    4.438809    3.757140    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.303766    0.807751   25.896432    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.118717    2.575883   22.458468    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.426228    3.277533    8.280837    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.096240    0.420273    8.159797    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.101113    4.359382   25.173731    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.782219    2.790313   25.205248    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.212525    3.126525    4.471215    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.575005    4.975008    4.446375    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.435892    1.104326   25.760938    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:03:11 -4750.547403  -1.35
iter:   2 01:03:58 -4763.696500  -1.19  -1.52
iter:   3 01:04:47 -4736.788961  -2.00  -1.49
iter:   4 01:05:35 -4736.485572  -3.42  -2.26
iter:   5 01:06:23 -4736.311437  -3.05  -2.35
iter:   6 01:07:12 -4735.699601  -3.13  -2.29
iter:   7 01:08:00 -4735.588142  -3.01  -2.53
iter:   8 01:08:48 -4735.476331c -4.17  -2.34
iter:   9 01:09:38 -4735.411480c -3.90  -2.60
iter:  10 01:10:35 -4735.337438c -4.22  -2.78
iter:  11 01:11:23 -4735.307588c -4.76  -2.96
iter:  12 01:12:11 -4735.352756c -4.77  -2.95
iter:  13 01:12:59 -4735.322726c -4.61  -2.99
iter:  14 01:13:47 -4735.311645c -5.06  -3.30
iter:  15 01:14:35 -4735.310933c -5.93  -3.30
iter:  16 01:15:24 -4735.320831c -5.56  -3.45
iter:  17 01:16:12 -4735.312580c -5.86  -3.46
iter:  18 01:17:00 -4735.314109c -5.89  -3.69
iter:  19 01:17:49 -4735.313328c -6.28  -3.77
iter:  20 01:18:37 -4735.314643c -6.31  -3.85
iter:  21 01:19:25 -4735.315108c -6.62  -4.05c
iter:  22 01:20:13 -4735.313949c -6.93  -4.14c
iter:  23 01:21:01 -4735.314834c -7.21  -4.23c
iter:  24 01:21:50 -4735.314547c -7.86c -4.37c

Converged after 24 iterations.

Dipole moment: (-42.000139, -34.953636, -1.377459) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +513.457362
Potential:     -540.352008
External:        +0.000000
XC:            -4707.507625
Entropy (-ST):   -0.666096
Local:           -0.579229
--------------------------
Free energy:   -4735.647595
Extrapolated:  -4735.314547

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.29955    1.37103
  0   359      1.35956    1.08933
  0   360      1.40337    0.87124
  0   361      1.53163    0.35263

  1   358      0.99703    1.95643
  1   359      1.08556    1.89757
  1   360      1.16544    1.78574
  1   361      1.37544    1.01016


Fermi level: 1.37748

No gap

Forces in eV/Ang:
  0 Cu    0.09697   -0.07981    0.03942
  1 Cu    0.00305   -0.07793    0.16961
  2 Cu    0.01645   -0.03902   -0.00959
  3 Cu    0.01189   -0.01173    0.01974
  4 Cu    0.06745   -0.10209   -0.13588
  5 Cu   -0.06175    0.00283   -0.05653
  6 Cu   -0.10936   -0.02637    0.08320
  7 Cu    0.03482    0.00043   -0.01798
  8 Cu    0.01051    0.01586    0.06883
  9 Cu   -0.04071    0.02662    0.06424
 10 Cu   -0.05585   -0.04333   -0.10882
 11 Cu   -0.03127    0.06535   -0.09647
 12 Cu   -0.02374   -0.06203   -0.09883
 13 Cu   -0.02409   -0.04856   -0.03274
 14 Cu    0.01672   -0.05813    0.09147
 15 Cu    0.01095   -0.07726   -0.01284
 16 Cu    0.00408   -0.02052    0.06560
 17 Cu    0.04466    0.02124    0.15535
 18 Cu    0.08631    0.00894   -0.02026
 19 Cu   -0.04797   -0.02771   -0.01443
 20 Cu   -0.15143   -0.05621   -0.06736
 21 Cu   -0.00742    0.03404   -0.01670
 22 Cu   -0.06013   -0.12798   -0.15246
 23 Cu    0.08886   -0.03666   -0.04314
 24 Cu    0.09377   -0.09123    0.01853
 25 Cu   -0.16195    0.06811    0.06764
 26 Cu    0.12117    0.06056   -0.14768
 27 Cu    0.04105    0.02492   -0.01597
 28 Cu    0.04078    0.00398    0.04852
 29 Cu   -0.01363    0.00992   -0.09209
 30 Cu   -0.02149    0.01903   -0.00249
 31 Cu    0.04795    0.00928    0.12693
 32 Cu    0.01060   -0.01980    0.11232
 33 Cu   -0.01082    0.04284    0.08721
 34 Cu    0.00372   -0.00717    0.02041
 35 Cu    0.04153    0.02573   -0.06301
 36 Cu    0.01606   -0.05911    0.01189
 37 Cu    0.06399    0.11669    0.00966
 38 Cu   -0.02037    0.08409   -0.02358
 39 Cu   -0.09930    0.08744   -0.12048
 40 Cu   -0.07987   -0.03964   -0.05053
 41 Cu    0.07951    0.06626   -0.00538
 42 Cu    0.03222   -0.05507    0.08118
 43 Cu    0.04031   -0.06736    0.08195
 44 Cu    0.04568    0.05627    0.06475
 45 Cu   -0.00899   -0.11998    0.11385
 46 Cu    0.06700   -0.04379   -0.03257
 47 Cu    0.05997    0.01556    0.04532
 48 Cu    0.06314   -0.06001   -0.10289
 49 Cu   -0.20262    0.05728   -0.09688
 50 Cu    0.03343    0.01397   -0.14512
 51 Cu   -0.02713    0.03337    0.12768
 52 Cu   -0.05529   -0.05314    0.13509
 53 Cu    0.10560   -0.01830   -0.06285
 54 Cl   -0.20824    0.11774    0.00111
 55 Cl    0.17205   -0.18359    0.11898
 56 Cl   -0.12703    0.12432   -0.41483
 57 Cl    0.05963    0.08553   -0.04872
 58 Cl    0.06813    0.09582    0.00453
 59 Cl   -0.13065   -0.03277    0.07132
 60 Cl   -0.00923    0.22491   -0.03279
 61 Cl   -0.03393    0.02812   -0.06972
 62 Cl    0.11997    0.04623   -0.10428
 63 Cl    0.08988    0.14154    0.15404
 64 Cl    0.05263    0.05110    0.14139
 65 Cl   -0.21170    0.00238   -0.18957
 66 Cl   -0.02830    0.10541   -0.00082
 67 Cl    0.04183    0.04231    0.02584
 68 Cl   -0.01093    0.07158   -0.07106
 69 Cl   -0.20237   -0.25687    0.14191
 70 Cl    0.04369    0.02102    0.01694
 71 Cl    0.11249   -0.15752    0.17388

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.808759    0.093279   10.067581    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.225790    2.334589    9.960071    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.227670    0.095745   10.136589    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.611509    2.293536   10.090911    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.900693    3.079747   12.148290    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.598567    0.818743   12.188608    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.502350    3.100265   12.121969    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.210049    0.840368   12.143372    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.505882    1.561645   14.291370    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.828737    3.824390   14.280190    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.901793    1.548055   14.329811    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.205637    3.803055   14.322554    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.884730    0.014944   16.458474    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.181463    2.299109   16.478363    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.261080    0.038241   16.442688    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.565912    2.294187   16.446728    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.858155    2.988174   18.605890    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.564396    0.715414   18.577969    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.470191    3.002055   18.652057    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.225004    0.724472   18.595863    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.483374    1.405427   20.776996    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.818719    3.740374   20.791056    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.894742    1.325576   20.631731    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.185304    3.767747   20.758403    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.501748    4.636985   10.007603    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.866885    4.637553   10.017898    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.197104    5.335634   12.221716    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.797563    5.349512   12.151551    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.128403    6.087753   14.246790    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.506249    6.083149   14.313661    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.503846    4.557969   16.445176    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.879635    4.541462   16.440963    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.176916    5.261944   18.582046    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.800580    5.229294   18.585791    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.122425    5.927516   20.717881    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.499833    5.928036   20.714482    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.552164    0.102785   10.011868    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.816501    2.379482   10.021386    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.135112    3.074242   12.173185    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.796585    0.832265   12.176581    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.136547    1.554868   14.296798    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.430254    3.807823   14.286196    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.482049    0.033836   16.424306    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.788140    2.318555   16.422922    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.107428    2.978579   18.600838    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.795157    0.768734   18.552068    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.173169    1.370726   20.695998    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.407423    3.735598   20.771673    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.077396    4.647712   10.114956    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.486225    5.352812   12.144697    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.733059    6.088473   14.342945    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.136899    4.565633   16.417862    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.422890    5.255855   18.566391    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.706463    5.972366   20.675686    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.884922    1.989488   22.540507    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.159305    4.377944    8.079744    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.253799    5.031878   24.004434    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.388722    0.467835    5.941326    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.987122    6.240161    3.667537    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.435359    0.812465   25.883521    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.064949    4.566840   24.910278    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.470881    1.398208    5.796595    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.535514    4.384492    3.698502    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.403148    0.883631   26.016276    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.129734    2.585405   22.478846    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.401583    3.238725    8.238874    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.132758    0.485049    8.182905    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.082340    4.393979   25.200849    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.766000    2.824667   25.202671    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.206144    3.080699    4.468321    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.614831    4.987828    4.401947    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.443895    1.055845   25.888405    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:23:04 -4763.608489  -1.16
iter:   2 01:23:52 -4804.737112  -0.82  -1.37
iter:   3 01:24:40 -4739.047327  -1.38  -1.35
iter:   4 01:25:28 -4738.435482  -2.45  -2.02
iter:   5 01:26:17 -4737.034436  -2.67  -2.07
iter:   6 01:27:06 -4736.397081  -3.29  -2.25
iter:   7 01:27:55 -4735.765020  -2.59  -2.39
iter:   8 01:28:45 -4735.700676  -3.81  -2.56
iter:   9 01:29:34 -4735.628087c -3.67  -2.65
iter:  10 01:30:21 -4735.638678c -4.04  -2.62
iter:  11 01:31:09 -4735.591016c -4.02  -2.79
iter:  12 01:31:57 -4735.576374c -4.38  -2.84
iter:  13 01:32:46 -4735.588855c -4.27  -2.99
iter:  14 01:33:34 -4735.585155c -4.66  -3.12
iter:  15 01:34:22 -4735.587627c -5.04  -3.08
iter:  16 01:35:10 -4735.581422c -4.89  -3.27
iter:  17 01:35:58 -4735.580462c -5.20  -3.42
iter:  18 01:36:46 -4735.581879c -5.78  -3.60
iter:  19 01:37:34 -4735.580111c -6.25  -3.73
iter:  20 01:38:22 -4735.582163c -5.94  -3.75
iter:  21 01:39:10 -4735.582410c -6.32  -3.86
iter:  22 01:39:58 -4735.581470c -6.35  -3.95
iter:  23 01:40:47 -4735.581709c -6.45  -4.17c
iter:  24 01:41:35 -4735.581760c -6.80  -4.34c
iter:  25 01:42:23 -4735.581989c -7.40c -4.42c

Converged after 25 iterations.

Dipole moment: (-44.197376, -31.835367, -1.399881) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +507.203636
Potential:     -535.550221
External:        +0.000000
XC:            -4706.302548
Entropy (-ST):   -0.646937
Local:           -0.609386
--------------------------
Free energy:   -4735.905457
Extrapolated:  -4735.581989

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.31302    1.35202
  0   359      1.37448    1.06039
  0   360      1.41602    0.85381
  0   361      1.54903    0.32914

  1   358      1.00213    1.95810
  1   359      1.08687    1.90488
  1   360      1.11952    1.87053
  1   361      1.38486    1.00855


Fermi level: 1.38657

No gap

Forces in eV/Ang:
  0 Cu    0.04340   -0.13549    0.04981
  1 Cu   -0.06630    0.08844    0.06266
  2 Cu    0.12183   -0.05372    0.02632
  3 Cu   -0.07385    0.09313    0.01852
  4 Cu    0.05831   -0.02981   -0.00485
  5 Cu   -0.00054   -0.00170   -0.01929
  6 Cu    0.02895   -0.06990   -0.00724
  7 Cu   -0.03734   -0.02347    0.04070
  8 Cu    0.00064    0.00563    0.06735
  9 Cu   -0.09193    0.01353    0.05966
 10 Cu   -0.01099   -0.02634   -0.04724
 11 Cu   -0.00244    0.03252   -0.07097
 12 Cu    0.01340   -0.02767    0.03100
 13 Cu    0.03300   -0.06807   -0.06406
 14 Cu    0.00061   -0.09242    0.06382
 15 Cu   -0.01266   -0.04903   -0.01856
 16 Cu    0.01757    0.03535   -0.06328
 17 Cu    0.01280    0.02919    0.00030
 18 Cu    0.05959    0.00753   -0.10885
 19 Cu   -0.04788    0.00092   -0.00321
 20 Cu   -0.10601   -0.07121   -0.18548
 21 Cu   -0.01930   -0.06168   -0.01352
 22 Cu   -0.09266   -0.04328   -0.00559
 23 Cu    0.04554   -0.01153   -0.10899
 24 Cu   -0.03188    0.02523    0.06675
 25 Cu   -0.04132   -0.01818    0.11185
 26 Cu    0.01738    0.04960   -0.09504
 27 Cu    0.03367    0.00840   -0.04639
 28 Cu   -0.02529    0.01325    0.10031
 29 Cu    0.02823    0.02779    0.01001
 30 Cu   -0.02185    0.02967    0.05016
 31 Cu    0.03563    0.08686    0.03671
 32 Cu   -0.02719   -0.04833    0.09139
 33 Cu    0.06028   -0.00258    0.10915
 34 Cu    0.01164   -0.00771    0.01407
 35 Cu    0.01011    0.02654   -0.14767
 36 Cu    0.01637   -0.06128    0.15097
 37 Cu    0.07359   -0.12468    0.05162
 38 Cu   -0.03956    0.07029    0.10838
 39 Cu    0.00013    0.02346   -0.07444
 40 Cu   -0.06829   -0.07098    0.03013
 41 Cu    0.08884    0.07168    0.04067
 42 Cu    0.03466   -0.05414    0.04443
 43 Cu    0.07134   -0.05325    0.11619
 44 Cu    0.03054    0.12953    0.04622
 45 Cu   -0.00979   -0.12509    0.08678
 46 Cu   -0.00360    0.01950   -0.02588
 47 Cu    0.09840   -0.02962    0.09132
 48 Cu    0.17522    0.04236   -0.07829
 49 Cu   -0.18541    0.01979   -0.04821
 50 Cu    0.04044    0.00363   -0.16011
 51 Cu   -0.11136   -0.01436    0.06349
 52 Cu   -0.01451   -0.04864    0.12334
 53 Cu    0.04960   -0.00015    0.00434
 54 Cl   -0.01752    0.07694   -0.02507
 55 Cl    0.09854   -0.13706    0.05120
 56 Cl   -0.14560    0.08144   -0.52340
 57 Cl    0.20113   -0.02777   -0.03724
 58 Cl    0.24887    0.24156   -0.09875
 59 Cl    0.08938    0.00559    0.10698
 60 Cl    0.00806    0.16387   -0.04967
 61 Cl   -0.18252    0.11151   -0.07830
 62 Cl   -0.00595   -0.07365   -0.01526
 63 Cl   -0.05691    0.20121    0.10174
 64 Cl    0.02309   -0.03224    0.13952
 65 Cl   -0.17306    0.05470   -0.17369
 66 Cl   -0.09925    0.05436   -0.21730
 67 Cl   -0.07297    0.01064    0.04424
 68 Cl    0.06078    0.07329   -0.04487
 69 Cl   -0.03894   -0.08819    0.06475
 70 Cl   -0.15746   -0.14883    0.12697
 71 Cl    0.04690   -0.10958    0.13483

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.816061    0.076547   10.055026    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.228290    2.319505   10.007060    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.217858    0.099905   10.109686    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.611267    2.281193   10.046294    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.899164    3.078618   12.102501    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.581692    0.823702   12.153831    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.484165    3.118485   12.141228    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.210870    0.843403   12.133004    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.499658    1.572252   14.304385    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.834698    3.834062   14.284584    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.889053    1.545733   14.300339    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.189761    3.814006   14.304612    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.876672   -0.000034   16.438542    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.170177    2.288190   16.485595    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.265316    0.031384   16.453350    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.566365    2.279149   16.452834    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.861170    2.973785   18.645807    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.574887    0.703611   18.616962    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.479446    2.986568   18.674669    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.223867    0.706479   18.609226    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.466331    1.388825   20.804730    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.822966    3.736164   20.817448    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.901295    1.325615   20.660798    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.204001    3.757449   20.791969    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.505103    4.626852    9.991180    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.847610    4.637839    9.969510    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.195232    5.353558   12.173207    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.807157    5.357186   12.127900    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.140487    6.090807   14.236397    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.497666    6.084572   14.281773    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.502433    4.550166   16.437713    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.886766    4.533129   16.462488    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.188077    5.241456   18.608897    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.799096    5.216325   18.603958    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.133426    5.919471   20.742868    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.514322    5.925530   20.738060    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.564096    0.094283    9.986178    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.812004    2.413722   10.010851    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.133742    3.094699   12.142679    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.773222    0.862404   12.143276    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.123772    1.559142   14.276664    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.440591    3.816053   14.266851    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.487779    0.025231   16.439921    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.791026    2.309671   16.440230    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.113056    2.966230   18.632756    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.796214    0.748518   18.590400    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.175375    1.366321   20.754430    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.419467    3.733975   20.818561    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.068396    4.633832   10.057242    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.471642    5.363796   12.096895    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.734498    6.094828   14.325785    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.146080    4.560918   16.433571    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.420021    5.233520   18.595633    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.730424    5.962901   20.677705    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.818161    2.015728   22.586668    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.213370    4.338183    8.061575    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.170131    5.102754   23.837173    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.387815    0.439672    5.907078    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.002757    6.318368    3.577238    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.453152    0.799657   25.990073    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.032465    4.642430   24.959969    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.456189    1.391112    5.718457    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.516677    4.314797    3.602971    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.496432    0.972144   26.168738    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.141373    2.584336   22.519543    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.397737    3.191704    8.180839    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.152860    0.537399    8.164612    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.047022    4.421198   25.253826    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.761159    2.867793   25.220515    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.199630    3.044841    4.429733    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.640533    4.977646    4.354494    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.466125    1.006080   26.046755    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:43:38 -4757.080277  -1.25
iter:   2 01:44:25 -4807.350344  -0.79  -1.45
iter:   3 01:45:13 -4747.699901  -1.15  -1.32
iter:   4 01:46:01 -4751.826732  -1.68  -1.76
iter:   5 01:46:49 -4742.500444  -3.02  -1.56
iter:   6 01:47:37 -4742.003127  -3.31  -1.78
iter:   7 01:48:24 -4737.256719  -2.77  -1.86
iter:   8 01:49:12 -4736.623266  -3.39  -2.28
iter:   9 01:50:00 -4736.120164  -3.25  -2.36
iter:  10 01:50:47 -4736.072267  -3.27  -2.55
iter:  11 01:51:40 -4735.861659c -3.74  -2.44
iter:  12 01:52:29 -4735.806471c -3.89  -2.71
iter:  13 01:53:16 -4735.794747c -4.71  -2.61
iter:  14 01:54:04 -4735.829108c -4.13  -2.82
iter:  15 01:54:52 -4735.796824c -4.13  -2.82
iter:  16 01:55:41 -4735.785561c -5.38  -3.05
iter:  17 01:56:29 -4735.764105c -4.64  -3.18
iter:  18 01:57:17 -4735.784175c -5.13  -3.27
iter:  19 01:58:05 -4735.772693c -4.90  -3.34
iter:  20 01:58:52 -4735.771949c -6.01  -3.45
iter:  21 01:59:40 -4735.771750c -6.24  -3.65
iter:  22 02:00:27 -4735.772328c -6.16  -3.86
iter:  23 02:01:15 -4735.771952c -7.27  -4.10c
iter:  24 02:02:03 -4735.771578c -6.47  -4.14c
iter:  25 02:02:50 -4735.771264c -7.05  -4.24c
iter:  26 02:03:38 -4735.771935c -7.59c -4.37c

Converged after 26 iterations.

Dipole moment: (-45.925949, -28.047922, -1.351652) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +496.511993
Potential:     -527.443020
External:        +0.000000
XC:            -4703.884755
Entropy (-ST):   -0.626491
Local:           -0.642908
--------------------------
Free energy:   -4736.085181
Extrapolated:  -4735.771935

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.31409    1.33408
  0   359      1.37216    1.05703
  0   360      1.41988    0.82046
  0   361      1.55295    0.31058

  1   358      0.98411    1.96384
  1   359      1.03061    1.94304
  1   360      1.11480    1.87260
  1   361      1.38316    1.00207


Fermi level: 1.38358

No gap

Forces in eV/Ang:
  0 Cu    0.05955   -0.07689   -0.03206
  1 Cu   -0.06736    0.12074   -0.11240
  2 Cu    0.15998   -0.05755    0.00023
  3 Cu   -0.08759    0.12242    0.03015
  4 Cu   -0.02445    0.04665    0.12312
  5 Cu    0.02814    0.02921    0.03356
  6 Cu    0.13362   -0.06770   -0.04918
  7 Cu   -0.07288   -0.04700    0.10546
  8 Cu    0.00735   -0.01555    0.03828
  9 Cu   -0.08730   -0.00167    0.04191
 10 Cu    0.00412    0.00220    0.02249
 11 Cu    0.02416    0.01388   -0.01810
 12 Cu    0.04805    0.00000    0.11302
 13 Cu    0.05743   -0.05684   -0.06486
 14 Cu   -0.01548   -0.09276    0.05305
 15 Cu   -0.01571   -0.00291   -0.01781
 16 Cu    0.02632    0.05623   -0.14225
 17 Cu   -0.04846    0.03023   -0.10911
 18 Cu    0.02666   -0.00479   -0.15016
 19 Cu   -0.05641    0.00905   -0.00703
 20 Cu    0.00741   -0.05670   -0.18767
 21 Cu    0.00024   -0.10296   -0.00414
 22 Cu   -0.11887   -0.03375    0.03686
 23 Cu    0.00615   -0.00799   -0.11533
 24 Cu   -0.08939    0.09216    0.09035
 25 Cu    0.07497   -0.06534    0.07291
 26 Cu   -0.06333    0.01639    0.00464
 27 Cu   -0.00006   -0.02805   -0.02487
 28 Cu   -0.06144    0.00097    0.10642
 29 Cu    0.04652    0.02518    0.05746
 30 Cu   -0.01952    0.02104    0.08749
 31 Cu    0.00040    0.09396   -0.03200
 32 Cu   -0.03472   -0.03725    0.00766
 33 Cu    0.08813   -0.00695    0.05981
 34 Cu    0.01204   -0.02683    0.08954
 35 Cu   -0.01688    0.03332   -0.14261
 36 Cu   -0.08751   -0.00692    0.09695
 37 Cu    0.06175   -0.29571    0.04510
 38 Cu   -0.02721    0.02588    0.16371
 39 Cu    0.07748   -0.03606    0.01690
 40 Cu   -0.02906   -0.04945    0.06721
 41 Cu    0.03301    0.04463    0.06978
 42 Cu    0.02865   -0.05313    0.01488
 43 Cu    0.07354   -0.04604    0.11433
 44 Cu    0.03366    0.09690    0.03318
 45 Cu    0.02753   -0.08917    0.01401
 46 Cu   -0.06855    0.05967   -0.01369
 47 Cu    0.07920   -0.04006    0.14199
 48 Cu    0.24753    0.09598   -0.05860
 49 Cu   -0.09461   -0.01587    0.04287
 50 Cu    0.02131    0.00659   -0.13898
 51 Cu   -0.12010   -0.04137    0.01898
 52 Cu    0.01426   -0.02229    0.06935
 53 Cu   -0.00352    0.01687    0.11024
 54 Cl    0.09203    0.02944   -0.13533
 55 Cl    0.00674   -0.09362    0.05157
 56 Cl   -0.16775    0.04414   -0.68745
 57 Cl   -0.18878    0.14369   -0.10016
 58 Cl   -0.45839   -0.46004    0.29287
 59 Cl    0.16436    0.02617    0.13110
 60 Cl    0.16230    0.10432   -0.03451
 61 Cl    0.20855   -0.08419   -0.04996
 62 Cl    0.08152    0.01530   -0.04780
 63 Cl   -0.15633    0.43525   -0.05098
 64 Cl    0.03104   -0.06042    0.10485
 65 Cl   -0.16417    0.10925   -0.09937
 66 Cl   -0.12830    0.00062   -0.14203
 67 Cl   -0.27310    0.00323    0.02329
 68 Cl    0.05414   -0.08222    0.05537
 69 Cl   -0.10807   -0.14216    0.10747
 70 Cl    0.53112    0.52751   -0.27018
 71 Cl    0.11245   -0.09356    0.07421

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.823995    0.057391   10.049901    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.229926    2.309347   10.055081    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.216976    0.099369   10.084256    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.608268    2.274549   10.009220    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.892900    3.080436   12.072358    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.566207    0.829713   12.126270    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.476964    3.130469   12.164124    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.208797    0.841036   12.134297    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.495197    1.578850   14.319161    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.837663    3.841495   14.293432    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.877277    1.543584   14.275493    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.176289    3.824045   14.289982    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.871368   -0.013132   16.423523    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.162772    2.276347   16.486067    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.268247    0.020834   16.463702    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.566685    2.266210   16.455334    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.865990    2.964533   18.670399    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.577741    0.693834   18.637924    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.489064    2.973335   18.680630    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.219644    0.690340   18.610571    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.450707    1.371406   20.810288    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.828393    3.732311   20.829678    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.900749    1.322858   20.680672    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.222780    3.750255   20.810468    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.507212    4.620715    9.993243    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.833613    4.635566    9.934120    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.189736    5.369229   12.134310    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.816729    5.361086   12.113200    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.149176    6.092126   14.235119    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.491491    6.086282   14.256342    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.500120    4.543994   16.433655    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892191    4.529559   16.479369    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.196868    5.224444   18.628833    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.800721    5.210037   18.617553    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.144063    5.912305   20.771057    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.524967    5.926970   20.755301    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.571512    0.086603    9.965973    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.811277    2.425245   10.008088    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.132024    3.111744   12.126034    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.756653    0.885312   12.115761    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.111588    1.560801   14.261856    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.449501    3.824156   14.255223    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.495161    0.013684   16.453827    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.797733    2.298699   16.459815    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.121938    2.958292   18.658912    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.800117    0.726865   18.619875    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.172235    1.367784   20.803816    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.433390    3.732883   20.865506    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.076594    4.629404   10.015286    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.457817    5.372752   12.063357    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.736633    6.100213   14.305306    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.150152    4.554473   16.449518    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.418425    5.214480   18.625239    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.751313    5.957568   20.686923    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.756771    2.047286   22.599391    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.259469    4.291305    8.060897    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.100282    5.158925   23.658383    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.380143    0.438671    5.872282    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.001825    6.352034    3.554604    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.460406    0.786340   26.060481    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.023099    4.710159   24.985747    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.455884    1.380496    5.659487    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.509909    4.263475    3.552306    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.557624    1.068116   26.265978    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.151620    2.580272   22.537076    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.365768    3.171595    8.137022    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.164520    0.586501    8.157021    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.018138    4.445348   25.283989    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.755896    2.892858   25.223525    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.190787    3.001066    4.428814    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.679604    4.998448    4.315429    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.490317    0.958265   26.158637    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:04:53 -4752.253535  -1.50
iter:   2 02:05:41 -4808.556587  -0.79  -1.48
iter:   3 02:06:28 -4750.475994  -1.06  -1.31
iter:   4 02:07:16 -4752.989119  -1.63  -1.72
iter:   5 02:08:04 -4743.798928  -3.09  -1.52
iter:   6 02:08:51 -4742.042561  -3.60  -1.74
iter:   7 02:09:39 -4737.499424  -2.82  -1.86
iter:   8 02:10:27 -4736.918193  -3.53  -2.26
iter:   9 02:11:14 -4736.343845  -3.25  -2.37
iter:  10 02:12:01 -4736.208465  -3.43  -2.58
iter:  11 02:12:49 -4736.060590c -3.70  -2.57
iter:  12 02:13:36 -4736.020802c -4.19  -2.82
iter:  13 02:14:24 -4736.033467c -4.66  -2.77
iter:  14 02:15:12 -4736.031330c -3.99  -2.91
iter:  15 02:16:00 -4736.017285c -4.49  -3.00
iter:  16 02:16:47 -4736.006865c -4.92  -3.04
iter:  17 02:17:35 -4735.998736c -5.08  -3.22
iter:  18 02:18:22 -4735.994605c -5.29  -3.34
iter:  19 02:19:10 -4735.994467c -5.51  -3.40
iter:  20 02:19:57 -4735.993141c -6.01  -3.52
iter:  21 02:20:45 -4735.994987c -6.18  -3.71
iter:  22 02:21:34 -4735.993317c -6.43  -3.80
iter:  23 02:22:22 -4735.993343c -6.39  -3.95
iter:  24 02:23:10 -4735.993240c -7.06  -4.11c
iter:  25 02:23:58 -4735.993094c -6.99  -4.19c
iter:  26 02:24:45 -4735.992921c -7.16  -4.33c
iter:  27 02:25:33 -4735.992944c -7.62c -4.50c

Converged after 27 iterations.

Dipole moment: (-44.004964, -24.611816, -1.238488) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +493.819132
Potential:     -525.431538
External:        +0.000000
XC:            -4703.421883
Entropy (-ST):   -0.598788
Local:           -0.659262
--------------------------
Free energy:   -4736.292338
Extrapolated:  -4735.992944

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.33689    1.32193
  0   359      1.39358    1.05030
  0   360      1.44628    0.78998
  0   361      1.58109    0.28999

  1   358      0.93952    1.98089
  1   359      1.01286    1.96062
  1   360      1.14848    1.85538
  1   361      1.40767    0.97991


Fermi level: 1.40365

No gap

Forces in eV/Ang:
  0 Cu    0.06347    0.01981   -0.09463
  1 Cu   -0.05333    0.12942   -0.28024
  2 Cu    0.15970   -0.05147   -0.01739
  3 Cu   -0.09020    0.13427    0.02494
  4 Cu   -0.07250    0.09405    0.22237
  5 Cu    0.05742    0.04538    0.06561
  6 Cu    0.16807   -0.06091   -0.08516
  7 Cu   -0.08795   -0.04670    0.14988
  8 Cu    0.01097   -0.02700    0.01604
  9 Cu   -0.07744   -0.01611    0.03754
 10 Cu    0.01578    0.02519    0.08903
 11 Cu    0.05208   -0.00706    0.04056
 12 Cu    0.07092    0.02050    0.14725
 13 Cu    0.07060   -0.03728   -0.05824
 14 Cu   -0.02707   -0.08196    0.01576
 15 Cu   -0.01304    0.03263   -0.01609
 16 Cu    0.02531    0.05718   -0.17327
 17 Cu   -0.07232    0.04471   -0.13320
 18 Cu    0.00319   -0.01303   -0.15541
 19 Cu   -0.05137    0.01808    0.03226
 20 Cu    0.07104   -0.03919   -0.20593
 21 Cu    0.00313   -0.09116   -0.01130
 22 Cu   -0.13997   -0.05650   -0.00275
 23 Cu   -0.01920    0.00494   -0.13290
 24 Cu   -0.08940    0.10887    0.09262
 25 Cu    0.16800   -0.09278    0.05234
 26 Cu   -0.09718   -0.02687    0.09454
 27 Cu   -0.04469   -0.04853    0.00640
 28 Cu   -0.08693   -0.00737    0.10650
 29 Cu    0.05557    0.01994    0.09644
 30 Cu   -0.01284    0.00109    0.10310
 31 Cu   -0.03057    0.07453   -0.07971
 32 Cu   -0.03868   -0.03013   -0.03700
 33 Cu    0.10046   -0.02271    0.04520
 34 Cu    0.00703   -0.05145    0.19299
 35 Cu   -0.03761    0.02831   -0.13365
 36 Cu   -0.14758    0.04023    0.06333
 37 Cu    0.05809   -0.34438    0.02549
 38 Cu   -0.01707   -0.01289    0.18039
 39 Cu    0.12638   -0.08561    0.08517
 40 Cu    0.00840   -0.02681    0.09946
 41 Cu   -0.02715    0.01742    0.09880
 42 Cu    0.01856   -0.04551   -0.01958
 43 Cu    0.05938   -0.03560    0.08713
 44 Cu    0.02914    0.06319    0.02790
 45 Cu    0.03594   -0.04281   -0.03800
 46 Cu   -0.06040    0.05038   -0.06732
 47 Cu    0.05188   -0.03035    0.17787
 48 Cu    0.22595    0.08767   -0.03663
 49 Cu   -0.01572   -0.03808    0.10556
 50 Cu    0.00080    0.01555   -0.08927
 51 Cu   -0.10876   -0.05622   -0.01072
 52 Cu    0.03628    0.00530    0.02778
 53 Cu   -0.03527    0.01024    0.19095
 54 Cl    0.17987    0.00128   -0.09771
 55 Cl   -0.06350   -0.03864    0.01152
 56 Cl   -0.19318    0.07825   -0.96322
 57 Cl   -0.07989    0.04624   -0.10076
 58 Cl   -0.24338   -0.26671    0.15222
 59 Cl    0.39991    0.06456    0.15261
 60 Cl    0.06747    0.08905   -0.03467
 61 Cl    0.09012   -0.02098   -0.07524
 62 Cl   -0.09457   -0.14797    0.07356
 63 Cl   -0.25704    0.50109   -0.13412
 64 Cl    0.03044   -0.06124    0.15792
 65 Cl   -0.13228    0.11628   -0.02189
 66 Cl   -0.14166   -0.05052   -0.10719
 67 Cl   -0.18737   -0.02654    0.02046
 68 Cl    0.04435   -0.15825    0.13294
 69 Cl    0.09631    0.05371   -0.03045
 70 Cl    0.28990    0.30518   -0.14436
 71 Cl   -0.00770   -0.11348    0.00567

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                              
                                              
                                              
                                              
                                              
                                              
                   Cl   Cl                    
                Cl   Cl      Cll              
                                Cl            
                                              
                Cl                            
                        Cl    Cu     Cu       
                   Cu     Cu    Cu            
               Cu    Cu     Cu                
                    Cu    Cu     Cu           
               Cu     Cu    Cu                
           Cu    Cu     Cu                    
                Cu     Cu    Cu               
            Cu    Cu     Cu                   
       Cu           Cu  Cu    Cu     Cu       
              Cu   Cu     Cu    Cu            
               Cu    Cu     Cu                
                    Cu     Cu    Cu           
               Cu     Cu    Cu                
           Cu    Cu     Cu                    
                Cu     Cu    Cu               
            Cu    Cu     Cu                   
       Cu     Cu    Cu                        
                             Cl               
                 Cl                           
                                              
                                              
        Cl             Cl Cl  Cl              
              Cl  Cl                          
                                              
                                              
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.831929    0.038234   10.044775    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.231562    2.299190   10.103101    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.216094    0.098833   10.058826    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.605269    2.267905    9.972145    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.886637    3.082253   12.042216    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.550722    0.835724   12.098708    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.469763    3.142452   12.187019    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.206724    0.838669   12.135590    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.490736    1.585449   14.333937    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.840627    3.848928   14.302280    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.865501    1.541435   14.250647    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.162816    3.834084   14.275353    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.866064   -0.026231   16.408505    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.155367    2.264503   16.486538    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.271179    0.010284   16.474054    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.567005    2.253272   16.457835    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.870810    2.955281   18.694992    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.580595    0.684057   18.658886    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.498682    2.960102   18.686591    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.215421    0.674201   18.611915    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.435084    1.353986   20.815846    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.833819    3.728458   20.841909    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.900203    1.320100   20.700547    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.241558    3.743060   20.828968    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.509320    4.614578    9.995306    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.819617    4.633293    9.898729    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.184240    5.384899   12.095414    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.826301    5.364986   12.098501    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.157865    6.093445   14.233841    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.485316    6.087993   14.230910    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.497807    4.537823   16.429597    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.897616    4.525989   16.496251    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.205659    5.207431   18.648769    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.802346    5.203749   18.631148    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.154699    5.905140   20.799245    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.535612    5.928411   20.772541    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.578927    0.078922    9.945768    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.810551    2.436768   10.005325    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.130306    3.128788   12.109388    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.740083    0.908221   12.088246    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.099404    1.562460   14.247048    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.458410    3.832259   14.243595    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.502544    0.002137   16.467734    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.804440    2.287726   16.479399    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.130820    2.950355   18.685068    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.804020    0.705212   18.649350    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.169095    1.369247   20.853201    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.447314    3.731791   20.912451    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.084793    4.624975    9.973331    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.443993    5.381708   12.029819    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.738768    6.105598   14.284827    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.154224    4.548028   16.465464    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.416829    5.195441   18.654845    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.772202    5.952236   20.696141    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.695382    2.078845   22.612114    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.305568    4.244426    8.060220    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.030433    5.215097   23.479593    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.372471    0.437670    5.837486    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.000894    6.385700    3.531970    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.467659    0.773023   26.130890    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.013733    4.777887   25.011524    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.455579    1.369881    5.600516    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.503141    4.212153    3.501640    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.618816    1.164088   26.363217    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.161868    2.576207   22.554610    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.333799    3.151485    8.093205    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.176180    0.635602    8.149430    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.989254    4.469497   25.314152    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.750633    2.917923   25.226534    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.181943    2.957290    4.427895    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.718675    5.019251    4.276365    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.514508    0.910451   26.270519    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:26:58 -4751.624211  -1.49
iter:   2 02:27:49 -4801.621606  -0.86  -1.50
iter:   3 02:28:37 -4748.655470  -1.14  -1.33
iter:   4 02:29:26 -4749.619760  -1.71  -1.75
iter:   5 02:30:14 -4742.586304  -3.17  -1.57
iter:   6 02:31:03 -4740.279961  -3.63  -1.80
iter:   7 02:31:52 -4737.205280  -2.96  -1.96
iter:   8 02:32:40 -4736.661368  -3.40  -2.31
iter:   9 02:33:29 -4736.351511  -3.33  -2.45
iter:  10 02:34:17 -4736.316086c -3.68  -2.65
iter:  11 02:35:06 -4736.191403c -3.63  -2.61
iter:  12 02:35:55 -4736.169065c -4.45  -2.88
iter:  13 02:36:43 -4736.175094c -4.31  -2.93
iter:  14 02:37:32 -4736.162628c -4.46  -3.00
iter:  15 02:38:20 -4736.158072c -4.48  -3.11
iter:  16 02:39:08 -4736.148195c -5.24  -3.08
iter:  17 02:39:56 -4736.153410c -5.10  -3.26
iter:  18 02:40:46 -4736.149620c -5.30  -3.32
iter:  19 02:41:35 -4736.147476c -5.55  -3.55
iter:  20 02:42:24 -4736.147931c -5.99  -3.65
iter:  21 02:43:14 -4736.147213c -6.17  -3.88
iter:  22 02:44:03 -4736.146372c -6.35  -3.93
iter:  23 02:44:52 -4736.146728c -7.05  -4.12c
iter:  24 02:45:41 -4736.146680c -6.90  -4.21c
iter:  25 02:46:30 -4736.147009c -6.82  -4.21c
iter:  26 02:47:20 -4736.146899c -7.68c -4.36c

Converged after 26 iterations.

Dipole moment: (-42.166331, -21.472354, -1.072029) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +492.575705
Potential:     -524.617025
External:        +0.000000
XC:            -4703.144525
Entropy (-ST):   -0.573823
Local:           -0.674144
--------------------------
Free energy:   -4736.433811
Extrapolated:  -4736.146899

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.37583    1.31738
  0   359      1.43189    1.04840
  0   360      1.49050    0.76014
  0   361      1.62656    0.27180

  1   358      0.95166    1.98520
  1   359      0.98120    1.98017
  1   360      1.19804    1.83897
  1   361      1.44890    0.96341


Fermi level: 1.44158

No gap

Forces in eV/Ang:
  0 Cu    0.06671    0.11974   -0.15772
  1 Cu   -0.02151    0.13487   -0.49123
  2 Cu    0.16157   -0.04322   -0.03758
  3 Cu   -0.08594    0.14482    0.02431
  4 Cu   -0.13936    0.15279    0.34254
  5 Cu    0.08686    0.06404    0.09976
  6 Cu    0.20390   -0.04874   -0.12280
  7 Cu   -0.10606   -0.05958    0.20639
  8 Cu    0.01450   -0.03791   -0.01047
  9 Cu   -0.06464   -0.02869    0.02590
 10 Cu    0.02600    0.04875    0.14766
 11 Cu    0.08079   -0.02642    0.10036
 12 Cu    0.09519    0.04089    0.17641
 13 Cu    0.08272   -0.01857   -0.04756
 14 Cu   -0.03775   -0.06960   -0.01537
 15 Cu   -0.01012    0.06661   -0.01634
 16 Cu    0.02493    0.05853   -0.20451
 17 Cu   -0.09378    0.06113   -0.16149
 18 Cu   -0.02061   -0.02157   -0.15920
 19 Cu   -0.04374    0.02767    0.07015
 20 Cu    0.14683   -0.01376   -0.23711
 21 Cu    0.00306   -0.08299   -0.03971
 22 Cu   -0.16891   -0.07600   -0.05573
 23 Cu   -0.04488    0.01840   -0.16177
 24 Cu   -0.08876    0.12726    0.09453
 25 Cu    0.26857   -0.12502    0.03714
 26 Cu   -0.13315   -0.07205    0.18565
 27 Cu   -0.09678   -0.06924    0.04638
 28 Cu   -0.11186   -0.01501    0.10000
 29 Cu    0.06571    0.01454    0.12543
 30 Cu   -0.00617   -0.02038    0.11924
 31 Cu   -0.06134    0.05091   -0.12270
 32 Cu   -0.04431   -0.02391   -0.08322
 33 Cu    0.11486   -0.03919    0.03085
 34 Cu   -0.00245   -0.07541    0.29138
 35 Cu   -0.06369    0.02286   -0.13959
 36 Cu   -0.21081    0.09187    0.02209
 37 Cu    0.05547   -0.39311   -0.00261
 38 Cu   -0.00683   -0.05553    0.19598
 39 Cu    0.17796   -0.13817    0.15522
 40 Cu    0.04614   -0.00237    0.12234
 41 Cu   -0.09216   -0.01038    0.11784
 42 Cu    0.00771   -0.03465   -0.05602
 43 Cu    0.04567   -0.02518    0.05733
 44 Cu    0.02234    0.02896    0.01798
 45 Cu    0.04051    0.00705   -0.09678
 46 Cu   -0.05775    0.04184   -0.12589
 47 Cu    0.02591   -0.03213    0.16597
 48 Cu    0.20102    0.07862   -0.01367
 49 Cu    0.06551   -0.06294    0.16888
 50 Cu   -0.01945    0.02700   -0.05189
 51 Cu   -0.09870   -0.07052   -0.03947
 52 Cu    0.05737    0.03483   -0.01581
 53 Cu   -0.05898    0.00772    0.24573
 54 Cl    0.26694   -0.02789   -0.05048
 55 Cl   -0.13569    0.02030   -0.01130
 56 Cl   -0.20721    0.10080   -1.15464
 57 Cl    0.03517   -0.04329   -0.09004
 58 Cl   -0.01088   -0.03970   -0.00009
 59 Cl    0.65718    0.10497    0.18891
 60 Cl   -0.05183    0.10004   -0.01616
 61 Cl   -0.02521    0.04305   -0.09067
 62 Cl   -0.26877   -0.30523    0.20554
 63 Cl   -0.36255    0.60343   -0.24104
 64 Cl    0.01450   -0.04817    0.23530
 65 Cl   -0.09604    0.12766    0.06759
 66 Cl   -0.15519   -0.11183   -0.05150
 67 Cl   -0.07265   -0.06500    0.03410
 68 Cl    0.03806   -0.28570    0.28226
 69 Cl    0.28645    0.23275   -0.16725
 70 Cl    0.03444    0.04966   -0.00414
 71 Cl   -0.15122   -0.14077   -0.05765

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                              
                                              
                                              
                                              
                                              
                                              
                   Cl   Cl                    
                Cl   Cl      Cll              
                                Cl            
                                              
                                              
                Cl      Cl    Cu     Cu       
                   Cu     Cu    Cu            
                     Cu     Cu                
              Cu    Cu    Cu     Cu           
               Cu     Cu    Cu                
           Cu    Cu     Cu                    
                Cu     Cu    Cu               
            Cu    Cu     Cu                   
       Cu           Cu  Cu    Cu     Cu       
              Cu   Cu     Cu    Cu            
               Cu    Cu    Cu                 
                    Cu     Cu    Cu           
               Cu     Cu    Cu                
           Cu    Cu     Cu                    
                Cu     Cu    Cu               
            Cu    Cu     Cu                   
       Cu     Cu    Cu                        
                             Cl               
                 Cl                           
                                              
                                              
        Cl             Cl Cl  Cl              
              Cl  Cl                          
                                              
                                              
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.841311    0.026541   10.035366    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.232936    2.292887   10.130244    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.218572    0.097896   10.036728    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.601105    2.265196    9.941592    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.878676    3.086508   12.023524    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.539585    0.842598   12.077121    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.466435    3.151570   12.202681    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.202991    0.835784   12.140856    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.487463    1.590491   14.346323    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.841469    3.854834   14.310587    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.855721    1.540703   14.232747    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.153409    3.842467   14.265071    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.863654   -0.036609   16.398968    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.150772    2.254156   16.486341    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.272732   -0.000340   16.482931    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.567231    2.243535   16.459865    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.875156    2.948240   18.712477    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.581764    0.677761   18.675969    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.506835    2.948368   18.689312    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.210877    0.661223   18.616642    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.424711    1.339063   20.816166    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.837885    3.723357   20.852651    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.895922    1.315554   20.715735    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.256367    3.736473   20.841646    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.510058    4.611363    9.997888    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.812596    4.629698    9.870112    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.178113    5.396577   12.065911    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.831995    5.367114   12.086124    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.163114    6.094258   14.234703    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.481357    6.089853   14.211845    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.495514    4.531934   16.428982    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.900979    4.523695   16.508712    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.212255    5.192184   18.665338    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.805869    5.197149   18.645211    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.163373    5.896561   20.830726    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.543587    5.929353   20.782941    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.580042    0.074782    9.928911    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.811695    2.439849   10.001803    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.128900    3.142559   12.098842    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.729367    0.925329   12.067696    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.089852    1.563909   14.237115    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.463749    3.839308   14.236294    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.509079   -0.008506   16.478608    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.810818    2.277714   16.497497    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.138836    2.944166   18.708580    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.807771    0.686885   18.673199    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.166543    1.370020   20.890784    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.459476    3.730309   20.956177    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.094176    4.621199    9.934763    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.432030    5.388223   12.004411    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.740163    6.111316   14.266348    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.155653    4.541374   16.478804    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.416293    5.179884   18.680093    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.789223    5.947168   20.709049    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.650126    2.103963   22.625360    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.341846    4.206762    8.056886    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.963238    5.268583   23.298972    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.366954    0.432463    5.803087    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.004930    6.421059    3.498768    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.486299    0.764678   26.203592    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.998830    4.840052   25.037796    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.453868    1.362530    5.543549    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.494068    4.162186    3.452363    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.665631    1.260431   26.448896    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.170988    2.571821   22.577677    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.307959    3.134469    8.057198    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.182650    0.673021    8.141757    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.962868    4.487418   25.346230    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.747504    2.932863   25.241430    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.176912    2.921890    4.415760    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.747968    5.032504    4.238869    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.539085    0.866688   26.372312    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:48:35 -4749.701416  -1.64
iter:   2 02:49:24 -4808.510069  -0.84  -1.53
iter:   3 02:50:12 -4754.546363  -1.03  -1.30
iter:   4 02:51:00 -4750.064387  -1.58  -1.66
iter:   5 02:51:48 -4741.634636  -2.94  -1.57
iter:   6 02:52:37 -4737.789587  -2.97  -1.88
iter:   7 02:53:27 -4737.070861  -3.50  -2.20
iter:   8 02:54:16 -4736.560505  -3.28  -2.34
iter:   9 02:55:04 -4736.476142  -3.38  -2.54
iter:  10 02:55:53 -4736.401082c -4.17  -2.65
iter:  11 02:56:43 -4736.372171c -4.08  -2.79
iter:  12 02:57:31 -4736.353132c -4.10  -2.90
iter:  13 02:58:18 -4736.340128c -4.27  -2.98
iter:  14 02:59:06 -4736.337296c -4.79  -3.13
iter:  15 02:59:54 -4736.334784c -4.59  -3.28
iter:  16 03:00:41 -4736.333143c -5.24  -3.34
iter:  17 03:01:29 -4736.332148c -5.52  -3.54
iter:  18 03:02:17 -4736.332254c -5.76  -3.63
iter:  19 03:03:04 -4736.332248c -5.43  -3.63
iter:  20 03:03:53 -4736.332054c -6.17  -3.85
iter:  21 03:04:41 -4736.332030c -6.32  -4.08c
iter:  22 03:05:29 -4736.332063c -6.26  -4.16c
iter:  23 03:06:17 -4736.331940c -6.49  -4.30c
iter:  24 03:07:06 -4736.331982c -6.84  -4.48c
iter:  25 03:07:55 -4736.331941c -7.51c -4.41c

Converged after 25 iterations.

Dipole moment: (-40.200223, -19.202424, -0.800030) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +491.357808
Potential:     -523.678027
External:        +0.000000
XC:            -4703.027154
Entropy (-ST):   -0.558489
Local:           -0.705323
--------------------------
Free energy:   -4736.611185
Extrapolated:  -4736.331941

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.45197    1.32325
  0   359      1.50791    1.05549
  0   360      1.57315    0.73576
  0   361      1.70896    0.26036

  1   358      0.98368    1.99058
  1   359      1.03628    1.98411
  1   360      1.28275    1.82788
  1   361      1.52698    0.96021


Fermi level: 1.51902

No gap

Forces in eV/Ang:
  0 Cu    0.04998    0.17726   -0.17321
  1 Cu    0.00271    0.14089   -0.59907
  2 Cu    0.14137   -0.03785   -0.04978
  3 Cu   -0.06654    0.14546    0.03646
  4 Cu   -0.16546    0.18013    0.39885
  5 Cu    0.10819    0.06788    0.11280
  6 Cu    0.20694   -0.04755   -0.15337
  7 Cu   -0.10936   -0.04925    0.22277
  8 Cu    0.01622   -0.04279   -0.02958
  9 Cu   -0.05431   -0.03882    0.01791
 10 Cu    0.03267    0.06699    0.19571
 11 Cu    0.09818   -0.04195    0.14550
 12 Cu    0.10390    0.05389    0.19568
 13 Cu    0.08730   -0.00462   -0.02877
 14 Cu   -0.03659   -0.05326   -0.03485
 15 Cu   -0.00827    0.08386   -0.00933
 16 Cu    0.02363    0.05444   -0.20538
 17 Cu   -0.10521    0.05914   -0.19446
 18 Cu   -0.03625   -0.02753   -0.14481
 19 Cu   -0.02934    0.02173    0.08968
 20 Cu    0.20414    0.02105   -0.24369
 21 Cu   -0.00656   -0.07652   -0.07407
 22 Cu   -0.16858   -0.05005   -0.05427
 23 Cu   -0.06969    0.01495   -0.16819
 24 Cu   -0.07049    0.12954    0.08402
 25 Cu    0.33079   -0.13146    0.03353
 26 Cu   -0.15243   -0.10101    0.25548
 27 Cu   -0.13220   -0.07171    0.06697
 28 Cu   -0.12769   -0.02057    0.09380
 29 Cu    0.06936    0.01089    0.14620
 30 Cu    0.00118   -0.03616    0.13162
 31 Cu   -0.08077    0.02303   -0.14499
 32 Cu   -0.04868   -0.01083   -0.11606
 33 Cu    0.12230   -0.04315    0.01781
 34 Cu   -0.02655   -0.06715    0.34179
 35 Cu   -0.09036    0.00890   -0.12419
 36 Cu   -0.21668    0.11164    0.00463
 37 Cu    0.04986   -0.39590   -0.02471
 38 Cu   -0.00786   -0.08706    0.19432
 39 Cu    0.20148   -0.18066    0.19639
 40 Cu    0.07389    0.01649    0.13651
 41 Cu   -0.13758   -0.02912    0.13495
 42 Cu   -0.00739   -0.02110   -0.07483
 43 Cu    0.03317   -0.01868    0.02776
 44 Cu    0.01472    0.00048    0.01285
 45 Cu    0.03969    0.04084   -0.14125
 46 Cu   -0.05701    0.03153   -0.16500
 47 Cu    0.01547   -0.06488    0.10574
 48 Cu    0.16255    0.06656    0.01956
 49 Cu    0.12528   -0.07491    0.19700
 50 Cu   -0.03667    0.03091   -0.01739
 51 Cu   -0.08614   -0.07776   -0.05196
 52 Cu    0.07114    0.06342   -0.04168
 53 Cu   -0.06076    0.00706    0.25905
 54 Cl    0.32068   -0.05639   -0.02593
 55 Cl   -0.18351    0.07245   -0.04557
 56 Cl   -0.18727    0.12296   -1.19062
 57 Cl    0.05354   -0.07199   -0.09619
 58 Cl    0.00522   -0.03088   -0.02215
 59 Cl    0.76612    0.11850    0.19169
 60 Cl   -0.05143    0.10951   -0.00097
 61 Cl   -0.04471    0.05686   -0.09764
 62 Cl   -0.30975   -0.33521    0.25310
 63 Cl   -0.42815    0.48174   -0.20619
 64 Cl   -0.00522   -0.03926    0.23916
 65 Cl   -0.07022    0.13432    0.10212
 66 Cl   -0.15734   -0.16297   -0.05722
 67 Cl   -0.06720   -0.08374    0.01733
 68 Cl    0.02738   -0.22045    0.29441
 69 Cl    0.34536    0.28953   -0.21745
 70 Cl    0.00051    0.01684    0.00810
 71 Cl   -0.20553   -0.14851   -0.10539

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.850693    0.014847   10.025957    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.234310    2.286584   10.157387    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.221049    0.096959   10.014631    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.596942    2.262487    9.911039    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.870716    3.090763   12.004832    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.528448    0.849472   12.055534    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.463106    3.160688   12.218344    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.199257    0.832898   12.146122    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.484190    1.595534   14.358709    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.842312    3.860740   14.318894    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.845940    1.539971   14.214847    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.144002    3.850850   14.254788    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.861245   -0.046987   16.389431    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.146177    2.243810   16.486144    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.274285   -0.010964   16.491809    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.567457    2.233798   16.461896    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.879502    2.941199   18.729962    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.582933    0.671466   18.693052    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.514989    2.936635   18.692034    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.206334    0.648245   18.621368    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.414339    1.324140   20.816487    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.841950    3.718256   20.863392    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.891642    1.311009   20.730923    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.271175    3.729886   20.854323    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.510795    4.608149   10.000471    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.805574    4.626103    9.841495    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.171987    5.408254   12.036408    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.837689    5.369242   12.073748    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.168363    6.095072   14.235564    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.477398    6.091713   14.192780    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.493220    4.526045   16.428366    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.904343    4.521401   16.521174    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.218851    5.176938   18.681907    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.809392    5.190549   18.659273    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.172048    5.887981   20.862207    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.551563    5.930295   20.793341    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.581157    0.070641    9.912054    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.812839    2.442930    9.998281    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.127494    3.156329   12.088295    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.718651    0.942437   12.047145    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.080300    1.565357   14.227182    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.469088    3.846356   14.228993    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.515614   -0.019148   16.489483    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.817197    2.267702   16.515596    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.146851    2.937978   18.732091    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.811523    0.668557   18.697049    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.163990    1.370793   20.928366    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.471638    3.728827   20.999903    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.103560    4.617422    9.896195    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.420068    5.394737   11.979003    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.741557    6.117035   14.247870    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.157082    4.534720   16.492144    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.415758    5.164327   18.705341    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.806243    5.942101   20.721958    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.604870    2.129082   22.638605    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.378124    4.169097    8.053551    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.896043    5.322070   23.118351    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.361436    0.427256    5.768687    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.008967    6.456419    3.465567    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.504939    0.756333   26.276294    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.983926    4.902216   25.064067    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.452157    1.355179    5.486581    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.484995    4.112218    3.403085    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.712446    1.356774   26.534576    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.180108    2.567436   22.600744    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.282120    3.117454    8.021191    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.189119    0.710439    8.134084    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.936483    4.505339   25.378309    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.744375    2.947802   25.256325    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.171881    2.886490    4.403626    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.777260    5.045757    4.201373    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.563663    0.822925   26.474105    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:09:09 -4748.009767  -1.63
iter:   2 03:09:57 -4788.412841  -1.06  -1.59
iter:   3 03:10:44 -4744.543397  -1.37  -1.38
iter:   4 03:11:32 -4741.336349  -1.95  -1.84
iter:   5 03:12:19 -4736.800063  -2.95  -1.91
iter:   6 03:13:08 -4736.647383  -3.81  -2.43
iter:   7 03:14:09 -4736.528148c -3.25  -2.52
iter:   8 03:14:57 -4736.502710c -3.71  -2.69
iter:   9 03:15:46 -4736.435643c -3.76  -2.74
iter:  10 03:16:35 -4736.437351c -4.04  -2.95
iter:  11 03:17:23 -4736.424475c -4.19  -3.01
iter:  12 03:18:12 -4736.419087c -4.96  -3.14
iter:  13 03:19:01 -4736.418118c -5.00  -3.30
iter:  14 03:19:49 -4736.418556c -5.14  -3.38
iter:  15 03:20:38 -4736.416616c -5.23  -3.48
iter:  16 03:21:27 -4736.415686c -5.95  -3.62
iter:  17 03:22:16 -4736.415614c -6.01  -3.84
iter:  18 03:23:04 -4736.415659c -6.18  -3.96
iter:  19 03:23:54 -4736.415588c -6.80  -4.09c
iter:  20 03:24:45 -4736.415593c -6.59  -4.22c
iter:  21 03:25:34 -4736.415587c -7.24  -4.44c
iter:  22 03:26:23 -4736.415587c -7.63c -4.55c

Converged after 22 iterations.

Dipole moment: (-38.392731, -17.227464, -0.427694) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +492.184713
Potential:     -524.515000
External:        +0.000000
XC:            -4703.095465
Entropy (-ST):   -0.557318
Local:           -0.711176
--------------------------
Free energy:   -4736.694245
Extrapolated:  -4736.415587

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.54896    1.33566
  0   359      1.60550    1.06637
  0   360      1.67690    0.71740
  0   361      1.81225    0.25248

  1   358      1.08507    1.99043
  1   359      1.12666    1.98553
  1   360      1.38703    1.82066
  1   361      1.62552    0.96638


Fermi level: 1.61879

No gap

Forces in eV/Ang:
  0 Cu    0.03360    0.23587   -0.18718
  1 Cu    0.03408    0.14523   -0.72105
  2 Cu    0.12231   -0.03166   -0.06300
  3 Cu   -0.04469    0.14608    0.05336
  4 Cu   -0.19710    0.21226    0.46408
  5 Cu    0.13097    0.07156    0.12802
  6 Cu    0.21190   -0.04536   -0.18663
  7 Cu   -0.11236   -0.04313    0.23912
  8 Cu    0.01865   -0.04819   -0.05275
  9 Cu   -0.04275   -0.04854    0.00621
 10 Cu    0.03955    0.08606    0.24295
 11 Cu    0.11724   -0.05714    0.19246
 12 Cu    0.11252    0.06838    0.21162
 13 Cu    0.09154    0.01092   -0.00935
 14 Cu   -0.03424   -0.03454   -0.05201
 15 Cu   -0.00535    0.10098   -0.00587
 16 Cu    0.02319    0.05043   -0.21485
 17 Cu   -0.11543    0.06033   -0.23340
 18 Cu   -0.05334   -0.03147   -0.13402
 19 Cu   -0.01384    0.01808    0.10109
 20 Cu    0.26807    0.07023   -0.26854
 21 Cu   -0.02466   -0.07745   -0.13482
 22 Cu   -0.17439   -0.01974   -0.07222
 23 Cu   -0.09494    0.01677   -0.18982
 24 Cu   -0.05412    0.13066    0.07081
 25 Cu    0.39788   -0.13918    0.03591
 26 Cu   -0.17305   -0.13124    0.32563
 27 Cu   -0.17416   -0.07265    0.09378
 28 Cu   -0.14378   -0.02521    0.08587
 29 Cu    0.07379    0.00652    0.16499
 30 Cu    0.00799   -0.05252    0.14315
 31 Cu   -0.09957   -0.00722   -0.16672
 32 Cu   -0.05531    0.00248   -0.15343
 33 Cu    0.12875   -0.04726   -0.00306
 34 Cu   -0.12379   -0.00444    0.16370
 35 Cu   -0.12923   -0.00541   -0.12872
 36 Cu   -0.22346    0.13317   -0.01178
 37 Cu    0.04541   -0.39625   -0.05070
 38 Cu   -0.00944   -0.12392    0.19202
 39 Cu    0.22564   -0.22746    0.24078
 40 Cu    0.10246    0.03670    0.14819
 41 Cu   -0.18581   -0.04928    0.14925
 42 Cu   -0.02355   -0.00392   -0.09695
 43 Cu    0.02013   -0.01168   -0.00546
 44 Cu    0.00448   -0.02879   -0.00301
 45 Cu    0.03655    0.07843   -0.19807
 46 Cu   -0.05536    0.01863   -0.21792
 47 Cu    0.02020   -0.13882   -0.03467
 48 Cu    0.12068    0.05414    0.05657
 49 Cu    0.18866   -0.08841    0.22805
 50 Cu   -0.05351    0.03494    0.01209
 51 Cu   -0.07448   -0.08390   -0.06641
 52 Cu    0.08657    0.09497   -0.08110
 53 Cu   -0.04238    0.01043    0.23287
 54 Cl    0.37411   -0.08421    0.02355
 55 Cl   -0.22799    0.13158   -0.03775
 56 Cl   -0.10267    0.09734   -0.84837
 57 Cl    0.06686   -0.09648   -0.07453
 58 Cl    0.02547   -0.02031   -0.05028
 59 Cl    0.89425    0.12130    0.19406
 60 Cl   -0.06086    0.11474    0.01141
 61 Cl   -0.06185    0.06977   -0.07421
 62 Cl   -0.35369   -0.36304    0.30367
 63 Cl   -0.47171    0.34019   -0.14044
 64 Cl   -0.04629   -0.01127    0.27511
 65 Cl   -0.04143    0.14525    0.17657
 66 Cl   -0.16028   -0.22293   -0.02213
 67 Cl   -0.05975   -0.09634    0.00714
 68 Cl    0.02007   -0.12259    0.26044
 69 Cl    0.39439    0.33796   -0.25745
 70 Cl   -0.02832   -0.01120    0.02543
 71 Cl   -0.29789   -0.14987   -0.15252

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.867893    0.025133   10.013327    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.229414    2.303184   10.096075    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.248535    0.088186   10.016258    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.586187    2.285598    9.925519    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.863614    3.101656   12.041131    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.538304    0.857709   12.064050    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.478215    3.145897   12.200366    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.186610    0.827030   12.172863    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.487274    1.592229   14.364370    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.825838    3.859172   14.331218    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.845072    1.544384   14.227296    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.153311    3.853322   14.261241    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.871804   -0.045125   16.408454    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.158231    2.236440   16.476378    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.271910   -0.026600   16.501531    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.566611    2.234982   16.458561    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.883781    2.948248   18.705245    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.574620    0.682475   18.674132    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.522447    2.934864   18.666771    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.197652    0.650903   18.628324    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.422943    1.325490   20.774060    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.834109    3.699850   20.854040    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.867383    1.310608   20.732232    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.267291    3.719095   20.826161    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.510401    4.615919   10.014475    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.827658    4.618578    9.871192    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.167275    5.403850   12.049323    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.828218    5.363849   12.074094    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.155626    6.093703   14.257830    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.486257    6.096008   14.205966    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.488790    4.524977   16.448604    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.900648    4.530355   16.517135    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.210883    5.171920   18.684281    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.824685    5.189856   18.677868    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.160617    5.885219   20.876272    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.542189    5.929823   20.756554    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.559886    0.076702    9.930801    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.829213    2.398295    9.998808    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.122857    3.158159   12.121121    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.735059    0.929464   12.054433    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.078043    1.560489   14.242850    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.464497    3.853535   14.249184    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.519365   -0.028690   16.490781    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.828464    2.256815   16.533587    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.152649    2.952308   18.740100    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.811869    0.657194   18.693137    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.158402    1.373198   20.899827    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.489319    3.710209   21.007219    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.127479    4.622028    9.880257    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.403490    5.390917   11.994649    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.743016    6.121732   14.225974    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.137440    4.527338   16.501215    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.417965    5.166345   18.717792    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.813021    5.941801   20.739591    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.637761    2.126436   22.631102    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.366840    4.169636    8.054389    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.857508    5.351340   22.981866    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.360638    0.428115    5.738755    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.010020    6.456703    3.427667    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.558554    0.768853   26.339740    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.971078    4.943312   25.076819    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.457272    1.364925    5.455292    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.479985    4.084036    3.374735    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.675534    1.420205   26.567533    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.179386    2.558844   22.632304    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.267758    3.132761    8.009491    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.161461    0.688360    8.107745    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.910678    4.491936   25.406967    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.751860    2.946805   25.294261    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.168302    2.872728    4.368908    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.788502    5.061715    4.166017    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.598959    0.797748   26.508334    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:27:38 -4750.075807  -1.67
iter:   2 03:28:26 -4818.524124  -1.02  -1.65
iter:   3 03:29:15 -4739.744464  -1.43  -1.22
iter:   4 03:30:04 -4738.687063  -2.98  -2.02
iter:   5 03:30:55 -4737.446404  -3.19  -2.20
iter:   6 03:31:55 -4737.137496  -3.60  -2.46
iter:   7 03:32:43 -4736.896557  -3.10  -2.56
iter:   8 03:33:31 -4736.869422c -3.40  -2.74
iter:   9 03:34:20 -4736.808253c -4.25  -2.75
iter:  10 03:35:08 -4736.802218c -4.25  -2.95
iter:  11 03:35:57 -4736.791299c -4.69  -3.02
iter:  12 03:36:45 -4736.787110c -4.79  -3.18
iter:  13 03:37:34 -4736.788417c -5.00  -3.28
iter:  14 03:38:22 -4736.786247c -5.07  -3.33
iter:  15 03:39:11 -4736.785248c -5.96  -3.54
iter:  16 03:39:59 -4736.785087c -5.62  -3.68
iter:  17 03:40:47 -4736.785061c -5.65  -3.73
iter:  18 03:41:36 -4736.784871c -6.43  -4.03c
iter:  19 03:42:24 -4736.784761c -5.91  -4.10c
iter:  20 03:43:13 -4736.784764c -6.37  -4.25c
iter:  21 03:44:01 -4736.784714c -7.08  -4.20c
iter:  22 03:44:49 -4736.784701c -7.25  -4.34c
iter:  23 03:45:38 -4736.784679c -6.99  -4.41c
iter:  24 03:46:29 -4736.784683c -7.28  -4.48c
iter:  25 03:47:20 -4736.784683c -8.05c -4.52c

Converged after 25 iterations.

Dipole moment: (-33.535800, -16.987865, -0.185741) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +494.097187
Potential:     -525.849893
External:        +0.000000
XC:            -4704.019332
Entropy (-ST):   -0.557480
Local:           -0.733905
--------------------------
Free energy:   -4737.063423
Extrapolated:  -4736.784683

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.60991    1.35278
  0   359      1.66814    1.07730
  0   360      1.73975    0.72655
  0   361      1.87823    0.24997

  1   358      1.14154    1.99119
  1   359      1.18318    1.98667
  1   360      1.45448    1.81635
  1   361      1.68799    0.97820


Fermi level: 1.68363

No gap

Forces in eV/Ang:
  0 Cu   -0.03135    0.20955   -0.09009
  1 Cu   -0.02374    0.09940   -0.33032
  2 Cu    0.00344   -0.01343   -0.04487
  3 Cu    0.00318    0.08838    0.06549
  4 Cu   -0.03648    0.09544    0.22930
  5 Cu    0.10714    0.02420    0.09788
  6 Cu    0.08235   -0.05709   -0.15710
  7 Cu   -0.02710    0.10317    0.00476
  8 Cu    0.02135   -0.04738   -0.07970
  9 Cu   -0.00706   -0.06310   -0.00730
 10 Cu    0.03605    0.09767    0.25397
 11 Cu    0.10036   -0.06707    0.16144
 12 Cu    0.04332    0.06237    0.18328
 13 Cu    0.04164    0.04667    0.02235
 14 Cu   -0.00107    0.02052   -0.11271
 15 Cu    0.01739    0.08860    0.00710
 16 Cu    0.00458   -0.01091   -0.14657
 17 Cu   -0.06859    0.03261   -0.20062
 18 Cu   -0.06884   -0.01868   -0.06990
 19 Cu    0.00487   -0.00470    0.05941
 20 Cu    0.21705    0.11007   -0.12472
 21 Cu   -0.03201   -0.00835   -0.13719
 22 Cu   -0.04092    0.06576   -0.03404
 23 Cu   -0.11136   -0.03811   -0.08973
 24 Cu    0.04228    0.02975   -0.00069
 25 Cu    0.30330   -0.04623    0.03363
 26 Cu   -0.11736   -0.12134    0.31554
 27 Cu   -0.14598   -0.02460    0.07526
 28 Cu   -0.10445   -0.03526    0.05018
 29 Cu    0.03078    0.00453    0.15556
 30 Cu    0.03275   -0.05697    0.10558
 31 Cu   -0.10844   -0.07642   -0.16247
 32 Cu   -0.02705    0.03213   -0.18254
 33 Cu    0.06112   -0.01865   -0.06642
 34 Cu   -0.22671    0.10432   -0.24482
 35 Cu   -0.11995   -0.03234   -0.02169
 36 Cu   -0.08172    0.09083   -0.02612
 37 Cu    0.01030   -0.16639   -0.04237
 38 Cu   -0.02231   -0.13349    0.07849
 39 Cu    0.14608   -0.22579    0.22488
 40 Cu    0.11796    0.05877    0.13452
 41 Cu   -0.17380   -0.05902    0.15857
 42 Cu   -0.04307    0.01195   -0.09145
 43 Cu   -0.00911   -0.01212   -0.08301
 44 Cu    0.01050   -0.08876   -0.03856
 45 Cu    0.03427    0.09147   -0.20376
 46 Cu   -0.04440   -0.00498   -0.18377
 47 Cu   -0.01873   -0.12878   -0.12663
 48 Cu   -0.00773   -0.02200    0.13041
 49 Cu    0.21276   -0.06729    0.18981
 50 Cu   -0.07254    0.00652    0.10472
 51 Cu    0.00587   -0.06469   -0.05329
 52 Cu    0.08728    0.11150   -0.09969
 53 Cu   -0.06491   -0.00713    0.17027
 54 Cl    0.26606   -0.12075    0.02033
 55 Cl   -0.18124    0.12719    0.00696
 56 Cl    0.06418    0.02638   -0.18746
 57 Cl    0.08115   -0.11179   -0.05026
 58 Cl    0.20924    0.18779   -0.15735
 59 Cl    0.50393    0.05931    0.13074
 60 Cl   -0.02384    0.12974    0.02770
 61 Cl   -0.08878    0.07494   -0.05868
 62 Cl   -0.22757   -0.24429    0.21215
 63 Cl   -0.29447   -0.26896    0.35732
 64 Cl   -0.00646   -0.01375    0.09519
 65 Cl   -0.03335    0.11331    0.23185
 66 Cl   -0.09145   -0.20885    0.01589
 67 Cl   -0.05141   -0.07279   -0.00716
 68 Cl    0.01152    0.44015   -0.18042
 69 Cl    0.28197    0.22978   -0.15729
 70 Cl   -0.21838   -0.22981    0.15128
 71 Cl   -0.13001   -0.09939   -0.11546

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.877216    0.077462    9.997763    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.206389    2.360814    9.929490    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.292574    0.075083   10.062714    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.571897    2.342286   10.015052    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.875789    3.113689   12.142977    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.586006    0.860704   12.127669    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.516217    3.096437   12.120244    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.171311    0.840038   12.193954    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.500955    1.574776   14.343854    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.790627    3.841119   14.333367    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.866308    1.561492   14.304747    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.196301    3.837430   14.298372    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.896777   -0.017390   16.481789    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.190584    2.246443   16.463208    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.264702   -0.033448   16.493345    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.565643    2.262071   16.451608    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.880962    2.971986   18.617509    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.556493    0.716015   18.601502    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.512757    2.953569   18.614925    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.188813    0.679042   18.642288    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.471132    1.359612   20.701708    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.809694    3.669813   20.823645    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.833723    1.319254   20.711049    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.221686    3.706011   20.756356    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.504244    4.642575   10.028976    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.894979    4.613912    9.977251    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.162195    5.369047   12.148569    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.793189    5.352703   12.093831    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.114541    6.088402   14.299022    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.511691    6.102920   14.281291    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.488579    4.533190   16.496649    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.880229    4.548942   16.471984    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.181981    5.192266   18.646274    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.850086    5.196779   18.681367    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.106604    5.901909   20.810668    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.505621    5.921958   20.669965    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.518012    0.100297    9.998809    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.855767    2.303948   10.003942    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.114357    3.128792   12.202954    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.793580    0.860099   12.123053    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.100226    1.551496   14.303155    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.438883    3.851842   14.312178    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.509975   -0.024108   16.467047    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.835757    2.256781   16.526858    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.149192    2.984859   18.708821    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.809753    0.674458   18.631270    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.149917    1.373090   20.772146    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.491091    3.676064   20.943448    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.157571    4.637640    9.929872    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.405375    5.369003   12.079203    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.737265    6.119164   14.230384    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.097730    4.522857   16.486154    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.429889    5.204335   18.685455    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.779816    5.947419   20.764403    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.817667    2.046170   22.596592    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.258827    4.267545    8.053986    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.895845    5.307814   23.081567    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.356921    0.407729    5.709485    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.988719    6.411623    3.314811    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.652211    0.819178   26.399467    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.948969    4.902387   25.096536    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.471325    1.400920    5.458106    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.493069    4.098147    3.319271    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.534922    1.337627   26.588489    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.162312    2.545735   22.654583    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.303577    3.197573    8.073950    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.108606    0.554701    8.073045    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.871726    4.420212   25.451978    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.778742    2.977825   25.349955    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.171058    2.910406    4.253183    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.762754    5.040528    4.106307    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.657885    0.848452   26.447935    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:48:36 -4880.906947  -0.47
iter:   2 03:49:26 -5529.374976  +1.15  -1.09
iter:   3 03:50:16 -4849.864829  +0.05  -0.65
iter:   4 03:51:05 -4796.477546  -1.06  -1.08
iter:   5 03:51:55 -4750.698921  -0.65  -1.34
iter:   6 03:52:45 -4744.135905  -1.16  -1.85
iter:   7 03:53:34 -4740.553655  -1.76  -2.02
iter:   8 03:54:24 -4739.806256  -2.54  -2.00
iter:   9 03:55:13 -4740.488436  -3.05  -1.98
iter:  10 03:56:07 -4739.760438  -3.45  -1.93
iter:  11 03:57:00 -4737.363201  -1.99  -2.05
iter:  12 03:57:57 -4737.834480  -2.17  -2.25
iter:  13 03:58:45 -4737.123348  -2.68  -2.45
iter:  14 03:59:32 -4737.075975  -3.37  -2.53
iter:  15 04:00:20 -4737.077604c -3.51  -2.62
iter:  16 04:01:08 -4737.066746c -3.73  -2.74
iter:  17 04:01:56 -4737.051618c -4.46  -2.77
iter:  18 04:02:45 -4737.054385c -4.13  -2.86
iter:  19 04:03:34 -4737.025790c -4.26  -3.00
iter:  20 04:04:23 -4737.027170c -3.78  -3.10
iter:  21 04:05:12 -4737.027221c -5.01  -3.27
iter:  22 04:06:00 -4737.020578c -4.50  -3.35
iter:  23 04:06:48 -4737.019754c -5.16  -3.45
iter:  24 04:07:35 -4737.020501c -5.39  -3.57
iter:  25 04:08:23 -4737.019530c -5.70  -3.65
iter:  26 04:09:11 -4737.019470c -5.77  -3.91
iter:  27 04:09:59 -4737.019504c -6.32  -3.99
iter:  28 04:10:47 -4737.019532c -7.02  -4.25c
iter:  29 04:11:35 -4737.019532c -7.34  -4.38c
iter:  30 04:12:23 -4737.019562c -7.41c -4.47c

Converged after 30 iterations.

Dipole moment: (-30.955927, -21.762801, -0.543486) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +491.152534
Potential:     -523.423522
External:        +0.000000
XC:            -4703.777134
Entropy (-ST):   -0.556787
Local:           -0.693047
--------------------------
Free energy:   -4737.297955
Extrapolated:  -4737.019562

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.50973    1.33377
  0   359      1.56140    1.08845
  0   360      1.62619    0.76901
  0   361      1.76577    0.26794

  1   358      1.01765    1.99274
  1   359      1.08725    1.98549
  1   360      1.34450    1.82529
  1   361      1.58316    0.97988


Fermi level: 1.57914

No gap

Forces in eV/Ang:
  0 Cu   -0.13655    0.04577    0.14987
  1 Cu    0.04041   -0.06814    0.13198
  2 Cu   -0.11299    0.02445    0.05995
  3 Cu    0.11040   -0.08265    0.09950
  4 Cu    0.07312   -0.06673   -0.11198
  5 Cu   -0.01931   -0.06587    0.00663
  6 Cu   -0.13293   -0.04233    0.00592
  7 Cu    0.11017    0.08671   -0.16340
  8 Cu    0.00674   -0.03571   -0.07760
  9 Cu    0.05749   -0.04823   -0.01820
 10 Cu    0.03593    0.02153    0.06315
 11 Cu   -0.01523   -0.02683    0.03411
 12 Cu   -0.08397   -0.00322    0.00317
 13 Cu   -0.02591    0.05543    0.03917
 14 Cu    0.03488    0.06887   -0.16962
 15 Cu    0.03259    0.00896    0.04322
 16 Cu   -0.02900   -0.07440    0.04722
 17 Cu    0.03587   -0.03676    0.02261
 18 Cu   -0.02857    0.00699    0.08060
 19 Cu    0.04166   -0.00820   -0.05578
 20 Cu   -0.01475    0.04334    0.17114
 21 Cu   -0.00731    0.13164   -0.02551
 22 Cu    0.16765    0.13179    0.06214
 23 Cu   -0.03748   -0.09781    0.07512
 24 Cu    0.20069   -0.10709   -0.07248
 25 Cu   -0.09286    0.15815    0.06869
 26 Cu    0.12667   -0.04640    0.06808
 27 Cu    0.04566    0.05437    0.02675
 28 Cu    0.01213   -0.00915   -0.06333
 29 Cu   -0.06328   -0.00361    0.05436
 30 Cu    0.04919   -0.01007   -0.05969
 31 Cu   -0.03165   -0.10075   -0.05181
 32 Cu   -0.00594    0.06249   -0.08506
 33 Cu   -0.10214    0.01662   -0.16864
 34 Cu    0.16795   -0.09060    0.42563
 35 Cu   -0.05771   -0.03469    0.14637
 36 Cu    0.13943   -0.01381    0.01641
 37 Cu   -0.08426    0.19813    0.02625
 38 Cu    0.00714   -0.05400   -0.11246
 39 Cu   -0.04089   -0.04405    0.00410
 40 Cu    0.06034    0.03551    0.01886
 41 Cu   -0.05585   -0.03466    0.02609
 42 Cu   -0.04074    0.01635   -0.02241
 43 Cu   -0.04938   -0.01788   -0.14964
 44 Cu    0.02976   -0.09418   -0.06996
 45 Cu   -0.00317    0.02370   -0.07664
 46 Cu    0.01197   -0.06166   -0.04176
 47 Cu   -0.14646    0.12812    0.04796
 48 Cu   -0.16667   -0.02100    0.24453
 49 Cu    0.04551   -0.00001    0.02892
 50 Cu   -0.05187   -0.06669    0.27971
 51 Cu    0.11529    0.02045    0.02451
 52 Cu    0.03936    0.04437   -0.05003
 53 Cu   -0.13498   -0.05650    0.07610
 54 Cl   -0.03336   -0.05663   -0.07138
 55 Cl   -0.00421   -0.03642    0.06408
 56 Cl   -0.09147    0.17929   -1.00204
 57 Cl   -0.02121   -0.01016   -0.01946
 58 Cl    0.14969    0.12498   -0.08845
 59 Cl   -0.32063   -0.05155    0.02228
 60 Cl   -0.07660    0.14533   -0.01359
 61 Cl   -0.01408    0.00905   -0.00693
 62 Cl    0.12842    0.08040   -0.05499
 63 Cl    0.17960    0.62599   -0.33471
 64 Cl    0.11909   -0.08465   -0.34458
 65 Cl   -0.10050    0.00366    0.10475
 66 Cl    0.02798   -0.02428    0.02886
 67 Cl    0.07832   -0.02723   -0.02987
 68 Cl   -0.14099   -0.45928    0.48271
 69 Cl   -0.08268   -0.10168    0.13708
 70 Cl   -0.12327   -0.12201    0.12358
 71 Cl    0.32071   -0.04996   -0.03442

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.868152    0.076199   10.009992    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.211556    2.354533    9.965907    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.283424    0.074622   10.047467    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.578738    2.336364   10.002855    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.874503    3.113807   12.129646    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.578380    0.860701   12.116549    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.506598    3.096721   12.134189    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.177762    0.848959   12.186402    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.500376    1.572550   14.346073    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.797375    3.838876   14.341610    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.862385    1.566008   14.306589    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.190857    3.838915   14.301065    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.888205   -0.023339   16.477928    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.185387    2.245220   16.465080    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.268753   -0.035092   16.478520    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.569597    2.258186   16.455219    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.882814    2.960577   18.626793    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.557598    0.709230   18.603383    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.513705    2.945988   18.615882    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.188531    0.667084   18.634748    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.466623    1.354368   20.698873    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.812326    3.682307   20.810995    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.839667    1.321817   20.710020    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.229093    3.696653   20.761328    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.524811    4.630267   10.033742    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.891265    4.624741    9.965985    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.163006    5.369920   12.147614    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.796182    5.358375   12.097400    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.116524    6.086198   14.299469    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.503762    6.104280   14.277805    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.492376    4.526365   16.493742    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.875922    4.535449   16.471622    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.185672    5.188863   18.641873    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.845869    5.197840   18.670716    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.111189    5.899234   20.840698    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.500466    5.919951   20.692553    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.533558    0.097267    9.985369    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.852545    2.316826   10.004052    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.111964    3.128142   12.189494    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.786429    0.859010   12.117493    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.102275    1.557053   14.302097    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.431539    3.851871   14.316877    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.510796   -0.030969   16.468931    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.837107    2.246915   16.522937    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.159666    2.968260   18.715621    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.813396    0.666162   18.631316    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.147364    1.368792   20.787887    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.488164    3.678357   20.964429    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.159226    4.635448    9.941931    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.410621    5.372253   12.072821    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.731702    6.118332   14.244214    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.109261    4.517308   16.497403    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.435827    5.202261   18.697911    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.781889    5.940815   20.783035    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.787300    2.060021   22.586450    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.275861    4.240348    8.074000    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.856982    5.349729   22.905520    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.354757    0.414417    5.677107    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.998662    6.442131    3.298354    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.660473    0.811293   26.442720    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.945037    4.958870   25.109513    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.470204    1.400616    5.417118    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.490841    4.061636    3.299682    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.565940    1.418514   26.641001    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.173134    2.540203   22.637120    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.260119    3.199472    8.073927    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.112492    0.569823    8.080342    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.858042    4.427498   25.464962    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.765658    2.988091   25.370461    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.171025    2.877691    4.261556    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.777355    5.038606    4.093281    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.682738    0.813039   26.502074    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:13:38 -4740.023392  -2.01
iter:   2 04:14:25 -4742.487793  -2.02  -2.05
iter:   3 04:15:13 -4739.630651  -2.15  -1.92
iter:   4 04:16:01 -4737.367502  -3.19  -2.08
iter:   5 04:16:48 -4737.307055  -4.00  -2.66
iter:   6 04:17:36 -4737.265791c -3.22  -2.76
iter:   7 04:18:24 -4737.246222c -4.29  -2.92
iter:   8 04:19:12 -4737.240437c -4.21  -3.06
iter:   9 04:19:59 -4737.238385c -5.33  -3.32
iter:  10 04:20:51 -4737.238301c -4.84  -3.37
iter:  11 04:21:37 -4737.236558c -4.75  -3.35
iter:  12 04:22:24 -4737.234546c -5.21  -3.63
iter:  13 04:23:10 -4737.234447c -6.15  -3.90
iter:  14 04:23:57 -4737.234453c -6.11  -3.95
iter:  15 04:24:46 -4737.234620c -6.00  -3.99
iter:  16 04:25:33 -4737.234514c -6.93  -4.03c
iter:  17 04:26:20 -4737.234398c -6.37  -4.18c
iter:  18 04:27:07 -4737.234332c -6.40  -4.22c
iter:  19 04:27:54 -4737.234334c -7.61c -4.53c

Converged after 19 iterations.

Dipole moment: (-29.077855, -20.766640, -0.214424) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +493.907867
Potential:     -525.802912
External:        +0.000000
XC:            -4704.375726
Entropy (-ST):   -0.556117
Local:           -0.685504
--------------------------
Free energy:   -4737.512392
Extrapolated:  -4737.234334

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.61183    1.34828
  0   359      1.66720    1.08639
  0   360      1.73240    0.76511
  0   361      1.87737    0.25384

  1   358      1.11843    1.99307
  1   359      1.18563    1.98647
  1   360      1.46215    1.80472
  1   361      1.68840    0.98065


Fermi level: 1.68453

No gap

Forces in eV/Ang:
  0 Cu   -0.06090    0.04725    0.07526
  1 Cu    0.01344   -0.05743    0.06407
  2 Cu   -0.06042    0.01511    0.10010
  3 Cu    0.06467   -0.04319    0.07941
  4 Cu    0.03369   -0.04778   -0.04269
  5 Cu   -0.00128   -0.05520    0.05231
  6 Cu   -0.05765   -0.00952    0.01512
  7 Cu    0.05925    0.02922   -0.09980
  8 Cu   -0.00226   -0.02532   -0.07031
  9 Cu    0.01919   -0.02857   -0.04658
 10 Cu    0.04919   -0.01020    0.01593
 11 Cu   -0.00298   -0.03586    0.01894
 12 Cu   -0.03584   -0.00264   -0.00735
 13 Cu    0.00591    0.02785    0.04030
 14 Cu    0.00920    0.04209   -0.09035
 15 Cu    0.00651   -0.00293    0.04734
 16 Cu   -0.02002   -0.02566    0.03960
 17 Cu    0.02986   -0.06123    0.04353
 18 Cu   -0.01047    0.00965    0.05884
 19 Cu    0.04737   -0.00634   -0.00954
 20 Cu    0.01197    0.05381    0.08208
 21 Cu   -0.04384    0.06333   -0.07083
 22 Cu    0.08455    0.04900   -0.05638
 23 Cu   -0.03498   -0.02238   -0.00458
 24 Cu    0.11210   -0.03897   -0.03958
 25 Cu   -0.05187    0.09354    0.08919
 26 Cu    0.11128   -0.03359    0.05598
 27 Cu    0.04004    0.02865    0.06221
 28 Cu   -0.02018    0.01666   -0.07238
 29 Cu   -0.01934   -0.01366    0.03658
 30 Cu    0.03141   -0.01080   -0.05121
 31 Cu    0.01090   -0.05007   -0.01289
 32 Cu   -0.01666    0.05330   -0.02397
 33 Cu   -0.06089    0.00290   -0.06172
 34 Cu   -0.11065    0.10162   -0.25269
 35 Cu   -0.04652   -0.01887    0.03368
 36 Cu    0.05248    0.00315    0.01390
 37 Cu   -0.05654    0.13057    0.03298
 38 Cu    0.01018   -0.03981   -0.05112
 39 Cu   -0.00162   -0.03358    0.02484
 40 Cu    0.04323    0.00696   -0.01748
 41 Cu   -0.02632   -0.04445   -0.03005
 42 Cu   -0.05066    0.02743   -0.01393
 43 Cu   -0.04675    0.00971   -0.11054
 44 Cu   -0.01620   -0.02428   -0.07715
 45 Cu   -0.00061    0.02389   -0.05981
 46 Cu    0.03795   -0.06294   -0.10061
 47 Cu   -0.11027    0.01270   -0.12867
 48 Cu   -0.13883   -0.00245    0.21425
 49 Cu    0.03230   -0.00730    0.06676
 50 Cu   -0.02926   -0.06035    0.19509
 51 Cu    0.06102    0.01873    0.01037
 52 Cu    0.00957    0.01097   -0.06233
 53 Cu   -0.05361   -0.03103   -0.03762
 54 Cl    0.01675   -0.04579    0.06888
 55 Cl   -0.02323   -0.00192   -0.01758
 56 Cl    0.12942    0.03093   -0.10590
 57 Cl    0.01877   -0.03991   -0.01561
 58 Cl   -0.06902   -0.13020    0.04186
 59 Cl   -0.05002   -0.03409    0.03241
 60 Cl   -0.03096    0.12639    0.01433
 61 Cl   -0.05614    0.03466   -0.01314
 62 Cl    0.03036    0.00059    0.01497
 63 Cl    0.10700    0.26179   -0.07951
 64 Cl    0.06813   -0.01074   -0.05191
 65 Cl   -0.06523   -0.01606    0.09100
 66 Cl    0.02128   -0.05132    0.03228
 67 Cl    0.02665   -0.03241   -0.03692
 68 Cl   -0.06437   -0.13362    0.25638
 69 Cl    0.01491   -0.01086    0.05564
 70 Cl    0.08768    0.11623   -0.02869
 71 Cl    0.03470   -0.03613   -0.05228

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.854708    0.081932   10.036739    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.214233    2.346769    9.984896    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.277026    0.073547   10.062969    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.588741    2.332010   10.022518    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.880363    3.105733   12.133221    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.578002    0.851356   12.129924    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.500414    3.088535   12.143077    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.188108    0.853011   12.177827    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.501948    1.564432   14.337356    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.800931    3.831578   14.342621    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.869514    1.565617   14.314861    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.191380    3.832729   14.308736    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.881593   -0.022177   16.476388    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.187179    2.250923   16.464482    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.270326   -0.029392   16.458106    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.572231    2.259489   16.458073    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.881276    2.958108   18.621073    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.557400    0.703487   18.592484    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.512480    2.950446   18.611011    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.193930    0.668384   18.617945    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.464389    1.362622   20.691475    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.807741    3.701104   20.781747    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.849620    1.326893   20.686920    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.225468    3.694644   20.745936    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.549711    4.619556   10.041682    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.886289    4.641063    9.994301    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.180973    5.361536   12.167363    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.801443    5.360822   12.119243    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.113031    6.086078   14.297589    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.500248    6.102601   14.289284    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.497295    4.525758   16.486491    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.874269    4.527367   16.466050    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.181716    5.201375   18.629138    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.835445    5.206748   18.652239    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.097775    5.914038   20.812964    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.488275    5.919462   20.697442    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.544909    0.097833    9.992037    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.848932    2.328334   10.014480    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.112222    3.117947   12.190529    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.788691    0.846568   12.126092    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.110126    1.557407   14.304496    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.424566    3.844714   14.322253    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.504911   -0.029526   16.463979    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.832723    2.245363   16.503296    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.161296    2.965143   18.696528    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.813025    0.670424   18.611931    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.150646    1.362203   20.760126    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.472887    3.682933   20.940471    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.146948    4.638025    9.995400    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.418343    5.370589   12.097570    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.727409    6.108176   14.277038    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.118445    4.519687   16.501332    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.438440    5.209880   18.689174    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.771053    5.938551   20.782110    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.790549    2.058972   22.565694    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.262178    4.235721    8.098418    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.894668    5.340507   22.883740    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.362703    0.436422    5.683592    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.009664    6.422927    3.348846    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.648736    0.807482   26.403045    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.960765    4.971008   25.085262    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.468358    1.411266    5.436553    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.493757    4.075007    3.355537    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.551268    1.442179   26.577642    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.181096    2.538056   22.602663    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.230808    3.215736    8.103566    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.102775    0.552968    8.092973    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.880568    4.418069   25.433525    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.753324    2.960705   25.387601    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.177827    2.875352    4.303808    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.766900    5.045799    4.126837    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.671519    0.808165   26.442642    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:29:15 -4739.728392  -1.92
iter:   2 04:30:06 -4737.794939  -2.21  -2.00
iter:   3 04:30:54 -4737.556772  -3.27  -2.41
iter:   4 04:31:41 -4737.398365  -3.72  -2.49
iter:   5 04:32:28 -4737.317114c -4.06  -2.61
iter:   6 04:33:18 -4737.276916c -3.38  -2.77
iter:   7 04:34:05 -4737.273262c -4.05  -3.08
iter:   8 04:34:57 -4737.271929c -4.90  -3.27
iter:   9 04:35:45 -4737.270121c -5.67  -3.38
iter:  10 04:36:32 -4737.269702c -4.62  -3.43
iter:  11 04:37:20 -4737.269177c -5.74  -3.57
iter:  12 04:38:08 -4737.268305c -5.80  -3.66
iter:  13 04:38:55 -4737.268166c -6.34  -3.88
iter:  14 04:39:42 -4737.268056c -5.67  -3.93
iter:  15 04:40:29 -4737.267986c -6.70  -4.26c
iter:  16 04:41:18 -4737.267987c -7.06  -4.37c
iter:  17 04:42:07 -4737.268007c -7.14  -4.42c
iter:  18 04:42:55 -4737.268052c -7.14  -4.53c
iter:  19 04:43:42 -4737.268006c -7.01  -4.45c
iter:  20 04:44:30 -4737.268004c -8.23c -4.88c

Converged after 20 iterations.

Dipole moment: (-27.098209, -21.626522, -0.127370) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +500.144692
Potential:     -530.493584
External:        +0.000000
XC:            -4705.960294
Entropy (-ST):   -0.553223
Local:           -0.682207
--------------------------
Free energy:   -4737.544616
Extrapolated:  -4737.268004

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.62704    1.35555
  0   359      1.68387    1.08742
  0   360      1.74705    0.77561
  0   361      1.89700    0.24779

  1   358      1.13278    1.99324
  1   359      1.20196    1.98654
  1   360      1.48627    1.79157
  1   361      1.70812    0.96640


Fermi level: 1.70140

No gap

Forces in eV/Ang:
  0 Cu    0.01402    0.02490   -0.00708
  1 Cu   -0.00194   -0.01134   -0.00605
  2 Cu   -0.01461    0.01102    0.08675
  3 Cu   -0.00671    0.01159    0.01962
  4 Cu   -0.00050   -0.01872    0.00988
  5 Cu    0.01325   -0.02625    0.07207
  6 Cu    0.01426    0.01955    0.01526
  7 Cu    0.01330   -0.01957   -0.03891
  8 Cu   -0.00197   -0.01403   -0.03632
  9 Cu    0.00097   -0.00571   -0.04656
 10 Cu    0.03416   -0.03093   -0.01760
 11 Cu    0.00075   -0.03433    0.00095
 12 Cu    0.00616   -0.00183   -0.02862
 13 Cu    0.01325   -0.00365    0.02394
 14 Cu   -0.01131    0.01499    0.00391
 15 Cu   -0.00796   -0.01675    0.02000
 16 Cu   -0.01594    0.01465    0.02499
 17 Cu    0.03169   -0.04303    0.05048
 18 Cu   -0.00489    0.00848    0.01242
 19 Cu    0.03706    0.01273    0.01115
 20 Cu    0.04418    0.03054    0.04999
 21 Cu   -0.02531   -0.02159   -0.01978
 22 Cu   -0.00001    0.00512   -0.07668
 23 Cu   -0.03724    0.02442   -0.01720
 24 Cu   -0.03760    0.01534   -0.03310
 25 Cu   -0.00588    0.00556    0.05087
 26 Cu    0.04341   -0.01578    0.03438
 27 Cu    0.02388   -0.00610    0.06223
 28 Cu   -0.01770    0.01587   -0.04038
 29 Cu    0.01146   -0.02348    0.01416
 30 Cu    0.00992   -0.00079   -0.03379
 31 Cu    0.03642   -0.00274    0.02170
 32 Cu   -0.01928    0.00881    0.00853
 33 Cu   -0.02825   -0.01482   -0.01490
 34 Cu   -0.05193    0.04749   -0.13207
 35 Cu   -0.01293    0.00148   -0.02035
 36 Cu   -0.02962    0.00812   -0.00600
 37 Cu   -0.02101    0.04890    0.02202
 38 Cu    0.01229   -0.02363   -0.00533
 39 Cu    0.01609   -0.01265    0.03762
 40 Cu    0.01380   -0.02145   -0.03842
 41 Cu    0.00430   -0.03940   -0.05078
 42 Cu   -0.03836    0.02341   -0.00952
 43 Cu   -0.03200    0.03109   -0.05527
 44 Cu   -0.03992    0.01595   -0.06214
 45 Cu   -0.01067    0.02249   -0.01847
 46 Cu    0.00013   -0.01300   -0.05758
 47 Cu   -0.09609    0.00456   -0.11709
 48 Cu   -0.04582   -0.00393    0.11281
 49 Cu    0.04271   -0.00939    0.06671
 50 Cu    0.00153   -0.03883    0.06311
 51 Cu    0.00531    0.01171   -0.02860
 52 Cu   -0.01128   -0.02470   -0.06320
 53 Cu   -0.05464   -0.00781   -0.03892
 54 Cl    0.04463   -0.02707    0.04473
 55 Cl   -0.02097   -0.00226   -0.00273
 56 Cl    0.09766    0.07568   -0.22190
 57 Cl    0.00368   -0.03842   -0.01819
 58 Cl    0.04181   -0.00036   -0.02707
 59 Cl   -0.04549   -0.04275    0.02612
 60 Cl    0.11511    0.07175    0.02740
 61 Cl   -0.04781    0.02412   -0.01675
 62 Cl    0.02934   -0.00546    0.02065
 63 Cl   -0.05195   -1.07739    0.96644
 64 Cl    0.06980   -0.00402    0.08047
 65 Cl   -0.03432   -0.02958    0.10047
 66 Cl    0.02246   -0.05008    0.07118
 67 Cl   -0.13225    0.02076   -0.07331
 68 Cl    0.13390    1.21227   -0.81145
 69 Cl    0.01182   -0.01689    0.05159
 70 Cl   -0.02793   -0.01775    0.04542
 71 Cl    0.02103   -0.04768   -0.04483

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.859724    0.079793   10.026759    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.213234    2.349666    9.977811    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.279413    0.073948   10.057185    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.585008    2.333635   10.015181    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.878176    3.108746   12.131887    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.578143    0.854843   12.124933    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.502721    3.091589   12.139760    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.184248    0.851499   12.181027    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.501361    1.567461   14.340608    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.799604    3.834301   14.342244    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.866854    1.565763   14.311775    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.191185    3.835037   14.305874    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.884060   -0.022611   16.476963    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.186510    2.248795   16.464705    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.269739   -0.031519   16.465723    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.571248    2.259003   16.457008    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.881850    2.959029   18.623208    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.557474    0.705630   18.596551    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.512937    2.948782   18.612828    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.191915    0.667899   18.624214    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.465223    1.359542   20.694235    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.809452    3.694091   20.792660    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.845907    1.324999   20.695539    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.226820    3.695394   20.751679    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.540421    4.623552   10.038720    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.888146    4.634973    9.983736    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.174269    5.364664   12.159995    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.799480    5.359909   12.111093    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.114334    6.086123   14.298290    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.501559    6.103227   14.285001    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.495460    4.525984   16.489197    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.874886    4.530382   16.468129    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.183192    5.196707   18.633890    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.839334    5.203424   18.659133    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.102780    5.908514   20.823312    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.492824    5.919645   20.695618    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.540674    0.097622    9.989549    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.850280    2.324040   10.010589    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.112126    3.121750   12.190143    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.787847    0.851210   12.122883    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.107197    1.557275   14.303601    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.427168    3.847384   14.320247    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.507107   -0.030064   16.465826    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.834359    2.245942   16.510624    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.160688    2.966306   18.703652    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.813164    0.668834   18.619164    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.149422    1.364661   20.770484    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.478587    3.681226   20.949410    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.151529    4.637063    9.975450    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.415462    5.371210   12.088336    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.729011    6.111965   14.264791    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.115019    4.518799   16.499866    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.437465    5.207037   18.692434    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.775096    5.939395   20.782455    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.789337    2.059364   22.573438    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.267283    4.237447    8.089308    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.880607    5.343948   22.891866    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.359738    0.428211    5.681172    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.005559    6.430092    3.330007    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.653116    0.808904   26.417849    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.954896    4.966479   25.094310    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.469047    1.407293    5.429302    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.492669    4.070019    3.334697    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.556743    1.433349   26.601282    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.178125    2.538857   22.615519    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.241744    3.209667    8.092507    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.106400    0.559257    8.088260    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.872163    4.421587   25.445254    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.757926    2.970923   25.381205    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.175289    2.876225    4.288043    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.770801    5.043115    4.114317    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.675705    0.809984   26.464817    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:45:44 -4737.596814  -2.77
iter:   2 04:46:32 -4737.302525  -3.33  -2.52
iter:   3 04:47:19 -4737.300103c -4.56  -3.01
iter:   4 04:48:08 -4737.301151c -4.66  -3.04
iter:   5 04:48:55 -4737.284656c -4.10  -3.03
iter:   6 04:49:43 -4737.281843c -5.06  -3.45
iter:   7 04:50:32 -4737.281686c -5.24  -3.56
iter:   8 04:51:19 -4737.281512c -6.28  -3.75
iter:   9 04:52:06 -4737.281257c -5.56  -3.84
iter:  10 04:52:54 -4737.281278c -6.62  -4.04c
iter:  11 04:53:42 -4737.281272c -6.63  -4.06c
iter:  12 04:54:29 -4737.281212c -6.25  -4.12c
iter:  13 04:55:17 -4737.281169c -7.18  -4.39c
iter:  14 04:56:04 -4737.281162c -7.93c -4.54c

Converged after 14 iterations.

Dipole moment: (-27.812698, -21.304079, -0.156364) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +497.555607
Potential:     -528.536154
External:        +0.000000
XC:            -4705.329395
Entropy (-ST):   -0.554094
Local:           -0.694172
--------------------------
Free energy:   -4737.558209
Extrapolated:  -4737.281162

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.62257    1.35383
  0   359      1.67905    1.08720
  0   360      1.74282    0.77260
  0   361      1.89109    0.25008

  1   358      1.12883    1.99318
  1   359      1.19717    1.98653
  1   360      1.47866    1.79666
  1   361      1.70216    0.97187


Fermi level: 1.69654

No gap

Forces in eV/Ang:
  0 Cu   -0.01444    0.03417    0.02509
  1 Cu    0.00276   -0.02755    0.02315
  2 Cu   -0.03281    0.01148    0.09466
  3 Cu    0.02050   -0.00909    0.04352
  4 Cu    0.01239   -0.02926   -0.01087
  5 Cu    0.00823   -0.03663    0.06302
  6 Cu   -0.01299    0.00818    0.01393
  7 Cu    0.03040    0.00006   -0.06190
  8 Cu   -0.00181   -0.01757   -0.04685
  9 Cu    0.00793   -0.01463   -0.04428
 10 Cu    0.03949   -0.02292   -0.00308
 11 Cu   -0.00059   -0.03465    0.00924
 12 Cu   -0.00990   -0.00307   -0.02191
 13 Cu    0.01149    0.00917    0.02777
 14 Cu   -0.00439    0.02406   -0.03323
 15 Cu   -0.00333   -0.01045    0.02816
 16 Cu   -0.01867    0.00123    0.02978
 17 Cu    0.03003   -0.04918    0.04809
 18 Cu   -0.00598    0.00938    0.02906
 19 Cu    0.04205    0.00515    0.00382
 20 Cu    0.03198    0.03916    0.06129
 21 Cu   -0.03219    0.00986   -0.03945
 22 Cu    0.03132    0.02030   -0.06847
 23 Cu   -0.03536    0.00806   -0.01061
 24 Cu    0.01909   -0.00455   -0.03392
 25 Cu   -0.02267    0.03950    0.06704
 26 Cu    0.06721   -0.02190    0.04310
 27 Cu    0.03026    0.00517    0.06029
 28 Cu   -0.01739    0.01537   -0.05113
 29 Cu   -0.00091   -0.02012    0.02438
 30 Cu    0.01748   -0.00447   -0.04166
 31 Cu    0.02677   -0.01950    0.00660
 32 Cu   -0.01846    0.02471   -0.00274
 33 Cu   -0.03919   -0.00950   -0.03068
 34 Cu   -0.07433    0.06650   -0.17646
 35 Cu   -0.02491   -0.00711    0.00063
 36 Cu    0.00336    0.00455    0.00408
 37 Cu   -0.03479    0.07951    0.02734
 38 Cu    0.01254   -0.02784   -0.02255
 39 Cu    0.00950   -0.02115    0.03201
 40 Cu    0.02425   -0.01115   -0.02884
 41 Cu   -0.00703   -0.04094   -0.04102
 42 Cu   -0.04137    0.02423   -0.01262
 43 Cu   -0.03764    0.02395   -0.07729
 44 Cu   -0.03129    0.00253   -0.06719
 45 Cu   -0.00733    0.02268   -0.03332
 46 Cu    0.01333   -0.03158   -0.07510
 47 Cu   -0.10173    0.00858   -0.12177
 48 Cu   -0.08184   -0.00446    0.15395
 49 Cu    0.03923   -0.00923    0.06508
 50 Cu   -0.00898   -0.04661    0.11464
 51 Cu    0.02570    0.01360   -0.01602
 52 Cu   -0.00474   -0.01228   -0.06262
 53 Cu   -0.05378   -0.01574   -0.03810
 54 Cl    0.03088   -0.03500    0.04849
 55 Cl   -0.02605   -0.00247   -0.01386
 56 Cl    0.11435    0.05481   -0.17537
 57 Cl    0.00511   -0.04084   -0.01952
 58 Cl   -0.01342   -0.05789   -0.00024
 59 Cl   -0.03600   -0.04638    0.03114
 60 Cl    0.07080    0.08662    0.01910
 61 Cl   -0.04993    0.02759   -0.01984
 62 Cl    0.02137   -0.01419    0.01955
 63 Cl    0.02372   -0.49586    0.52496
 64 Cl    0.07634   -0.00712    0.02755
 65 Cl   -0.04734   -0.02310    0.08984
 66 Cl    0.02102   -0.05231    0.04998
 67 Cl   -0.07636    0.00719   -0.06484
 68 Cl    0.04957    0.63838   -0.36861
 69 Cl    0.00865   -0.01638    0.05203
 70 Cl    0.01829    0.02785    0.01620
 71 Cl    0.00791   -0.04800   -0.04159

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.845703    0.092825   10.043537    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.215952    2.340389    9.984048    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.268870    0.076079   10.078538    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.597374    2.329139   10.032570    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.882421    3.102153   12.131468    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.580095    0.843482   12.140382    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.494714    3.087859   12.143689    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.196047    0.858242   12.162490    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.501421    1.559816   14.324460    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.802808    3.826196   14.333527    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.878448    1.565135   14.320359    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.192024    3.825348   14.314083    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.877567   -0.023134   16.479404    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.189882    2.253812   16.472549    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.272019   -0.023724   16.445098    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.572977    2.258631   16.467374    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.877917    2.953807   18.627345    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.559646    0.690650   18.597799    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.510519    2.949373   18.619001    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.202682    0.665385   18.619970    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.472677    1.371621   20.705154    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.800133    3.707799   20.769966    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.860607    1.337005   20.681729    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.217363    3.689118   20.745081    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.566327    4.616688   10.031915    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.886486    4.653164   10.006259    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.195321    5.354641   12.181081    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.805741    5.364624   12.131021    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.106488    6.088774   14.285908    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.498402    6.099844   14.296808    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.503057    4.521841   16.480552    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.875609    4.517626   16.462844    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.177728    5.208030   18.624083    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.827774    5.202781   18.642854    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.081273    5.927152   20.788069    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.478144    5.915618   20.702057    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.548032    0.100700    9.991777    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.839417    2.344725   10.018799    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.113527    3.110027   12.183880    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.791880    0.837194   12.133964    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.118726    1.559015   14.302296    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.417334    3.836166   14.318137    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.494680   -0.025813   16.461664    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.825169    2.245819   16.485398    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.158492    2.959717   18.685693    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.814786    0.672865   18.600878    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.153843    1.351780   20.743882    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.452901    3.682216   20.924650    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.125481    4.637451   10.028755    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.429424    5.368806   12.111997    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.721034    6.097318   14.308422    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.127357    4.520085   16.502584    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.441839    5.209767   18.678562    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.759298    5.931190   20.784366    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.797844    2.049285   22.582501    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.255982    4.233801    8.094614    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.897434    5.367958   22.777617    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.358538    0.423798    5.669235    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.007777    6.418031    3.328819    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.661176    0.799309   26.440201    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.956384    5.011374   25.099976    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.461449    1.416543    5.414615    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.493742    4.059061    3.338990    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.570075    1.454945   26.647054    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.198522    2.532919   22.607222    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.220591    3.207432    8.117573    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.103215    0.539936    8.093935    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.863629    4.416072   25.436356    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.749407    3.013028   25.397656    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.180098    2.865809    4.301146    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.779609    5.059181    4.111804    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.685346    0.787504   26.460736    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:57:18 -4739.107267  -1.98
iter:   2 04:58:05 -4738.002226  -2.24  -2.02
iter:   3 04:58:53 -4737.512826  -3.31  -2.39
iter:   4 04:59:40 -4737.544967  -3.67  -2.63
iter:   5 05:00:34 -4737.428492c -3.78  -2.57
iter:   6 05:01:45 -4737.363676c -3.59  -2.75
iter:   7 05:02:37 -4737.357243c -4.13  -3.05
iter:   8 05:03:25 -4737.357822c -4.55  -3.22
iter:   9 05:04:13 -4737.355822c -5.56  -3.36
iter:  10 05:05:01 -4737.354205c -4.78  -3.43
iter:  11 05:05:48 -4737.354126c -5.36  -3.64
iter:  12 05:06:38 -4737.353491c -6.09  -3.77
iter:  13 05:07:40 -4737.353408c -6.68  -3.92
iter:  14 05:08:29 -4737.353286c -6.05  -3.95
iter:  15 05:09:18 -4737.353344c -6.39  -4.12c
iter:  16 05:10:07 -4737.353312c -7.20  -4.27c
iter:  17 05:10:56 -4737.353296c -6.80  -4.39c
iter:  18 05:11:45 -4737.353306c -7.49c -4.54c

Converged after 18 iterations.

Dipole moment: (-29.315876, -23.569534, -0.061208) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +499.164124
Potential:     -529.868087
External:        +0.000000
XC:            -4705.700186
Entropy (-ST):   -0.553171
Local:           -0.672573
--------------------------
Free energy:   -4737.629891
Extrapolated:  -4737.353306

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.64253    1.34789
  0   359      1.69584    1.09618
  0   360      1.76079    0.77561
  0   361      1.91121    0.24677

  1   358      1.14464    1.99336
  1   359      1.21260    1.98695
  1   360      1.50818    1.77582
  1   361      1.72268    0.96230


Fermi level: 1.71514

No gap

Forces in eV/Ang:
  0 Cu    0.04343   -0.02913   -0.03347
  1 Cu   -0.01557    0.05544   -0.03775
  2 Cu    0.02484    0.01041    0.06652
  3 Cu   -0.07232    0.06223   -0.01794
  4 Cu   -0.00482   -0.01132    0.03748
  5 Cu    0.02855    0.00287    0.06952
  6 Cu    0.06238    0.02454   -0.00109
  7 Cu   -0.01859   -0.05418    0.01429
  8 Cu    0.00863   -0.01386    0.00874
  9 Cu   -0.00780    0.01357   -0.02157
 10 Cu    0.00623   -0.04055   -0.02816
 11 Cu   -0.00282   -0.02324   -0.01778
 12 Cu    0.03143    0.00326   -0.04033
 13 Cu    0.00506   -0.02914    0.00194
 14 Cu   -0.02530   -0.00989    0.08858
 15 Cu   -0.01289   -0.03208   -0.01797
 16 Cu   -0.01007    0.03349   -0.00080
 17 Cu    0.04527   -0.00233    0.01925
 18 Cu   -0.00444    0.00711   -0.03577
 19 Cu    0.00939    0.02892    0.00341
 20 Cu    0.05630    0.01618    0.01197
 21 Cu   -0.01842   -0.09944    0.02364
 22 Cu   -0.07933   -0.00631   -0.05205
 23 Cu   -0.02999    0.05922   -0.01215
 24 Cu   -0.17717    0.06268   -0.01174
 25 Cu    0.00936   -0.05563    0.01672
 26 Cu   -0.01230    0.00014    0.01452
 27 Cu    0.00619   -0.02690    0.02852
 28 Cu    0.00658    0.00054    0.02010
 29 Cu    0.02269   -0.02546    0.00385
 30 Cu   -0.01325    0.01603   -0.00759
 31 Cu    0.04460    0.03624    0.04435
 32 Cu   -0.01790   -0.03701    0.02327
 33 Cu   -0.00333   -0.00365   -0.01196
 34 Cu   -0.18427    0.12508   -0.47368
 35 Cu   -0.00444    0.01441   -0.04062
 36 Cu   -0.05651   -0.01224   -0.00529
 37 Cu    0.02463   -0.05148    0.01714
 38 Cu    0.00667   -0.01410    0.03833
 39 Cu    0.01325    0.01011    0.03635
 40 Cu   -0.02091   -0.05490   -0.03362
 41 Cu    0.03738   -0.02061   -0.03000
 42 Cu   -0.00774    0.00810   -0.00712
 43 Cu   -0.00438    0.03658    0.00064
 44 Cu   -0.04899    0.02738   -0.04644
 45 Cu   -0.03193    0.01736    0.01302
 46 Cu   -0.05284    0.04563    0.01994
 47 Cu   -0.04316   -0.06539   -0.16322
 48 Cu    0.09762    0.00609    0.02315
 49 Cu    0.02719   -0.00437    0.04783
 50 Cu    0.03314   -0.01191   -0.06471
 51 Cu   -0.04440    0.00336   -0.07262
 52 Cu   -0.02954   -0.03622   -0.06762
 53 Cu   -0.01525    0.02744   -0.07507
 54 Cl    0.08935   -0.00674   -0.06213
 55 Cl   -0.02592   -0.00127    0.06038
 56 Cl    0.26265   -0.04347    0.33126
 57 Cl   -0.16984    0.06664   -0.05111
 58 Cl    0.26283    0.24447   -0.17254
 59 Cl   -0.02009   -0.02434    0.01047
 60 Cl    0.08322    0.07182    0.01987
 61 Cl    0.12999   -0.07129    0.00698
 62 Cl    0.02068   -0.01146    0.02708
 63 Cl    0.06747   -0.02887    0.14745
 64 Cl    0.02974    0.02295    0.10607
 65 Cl   -0.01595   -0.01863    0.11523
 66 Cl    0.02222   -0.05109    0.07685
 67 Cl   -0.10236    0.00159   -0.07269
 68 Cl    0.01024    0.16451   -0.00570
 69 Cl    0.02641   -0.00281    0.03499
 70 Cl   -0.24722   -0.25706    0.18118
 71 Cl   -0.00592   -0.04453   -0.04569

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.840450    0.098655   10.055396    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.215855    2.344476    9.975266    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.268985    0.076449   10.104119    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.596617    2.335975   10.052607    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.885185    3.096569   12.145854    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.586821    0.836040   12.163609    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.500212    3.082293   12.142705    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.201128    0.854259   12.157988    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.504209    1.551281   14.315057    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.802142    3.820974   14.327923    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.888041    1.560627   14.328076    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.195149    3.816216   14.320125    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.878008   -0.019842   16.480235    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.194813    2.256011   16.473276    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.269689   -0.019878   16.438662    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.572742    2.258205   16.468927    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.874028    2.958279   18.618408    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.563726    0.686394   18.590392    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.507332    2.955211   18.611472    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.208609    0.672105   18.611902    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.482549    1.381121   20.702918    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.793550    3.708263   20.753413    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.859691    1.341922   20.662018    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.206643    3.693922   20.730845    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.562766    4.620218   10.033476    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.888512    4.658557   10.033803    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.208034    5.345647   12.203560    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.809384    5.363014   12.150977    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.101179    6.089219   14.285286    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.500237    6.095655   14.311891    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.505847    4.524471   16.476116    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.879214    4.517893   16.459568    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.169927    5.215456   18.615302    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.820648    5.207181   18.627179    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.057973    5.945471   20.735910    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.466820    5.915947   20.695570    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.545764    0.101778   10.001017    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.838490    2.343054   10.028130    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.115316    3.098541   12.192632    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.799757    0.824599   12.149289    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.124589    1.552078   14.303951    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.414895    3.827589   14.319502    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.487277   -0.021643   16.455174    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.819982    2.250767   16.468304    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.152707    2.963478   18.663130    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.811300    0.679975   18.584148    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.149486    1.351293   20.717930    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.431139    3.681272   20.888473    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.125197    4.640729   10.072026    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.440112    5.365303   12.141494    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.720464    6.086582   14.329999    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.126647    4.522924   16.494288    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.441499    5.212876   18.659513    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.742083    5.932065   20.778552    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.826464    2.037580   22.561921    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.232892    4.240164    8.115803    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.947147    5.359391   22.769041    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.353913    0.438193    5.665180    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.016711    6.409141    3.338632    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.653491    0.796030   26.421881    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.969314    5.021052   25.087993    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.463254    1.418861    5.429986    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.501117    4.068147    3.369370    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.559581    1.448628   26.636872    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.210010    2.530389   22.594226    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.203657    3.222801    8.159663    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.098819    0.513039    8.111013    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.866539    4.405874   25.410655    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.746081    3.032293   25.402976    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.187369    2.868789    4.324505    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.766690    5.047811    4.141982    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.687699    0.784240   26.410526    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:13:00 -4743.631108  -1.85
iter:   2 05:14:03 -4747.310729  -1.57  -1.75
iter:   3 05:14:53 -4737.896502  -2.41  -1.58
iter:   4 05:15:42 -4737.869393  -3.06  -2.44
iter:   5 05:16:31 -4737.545594c -3.50  -2.42
iter:   6 05:17:21 -4737.446385  -3.86  -2.64
iter:   7 05:18:10 -4737.434110c -3.77  -2.85
iter:   8 05:18:59 -4737.420068c -4.13  -2.97
iter:   9 05:19:49 -4737.416722c -5.05  -3.15
iter:  10 05:20:39 -4737.413519c -4.69  -3.28
iter:  11 05:21:29 -4737.412288c -5.24  -3.47
iter:  12 05:22:18 -4737.413550c -4.97  -3.58
iter:  13 05:23:08 -4737.412340c -5.52  -3.62
iter:  14 05:23:57 -4737.412121c -6.43  -3.86
iter:  15 05:24:45 -4737.411994c -5.61  -3.83
iter:  16 05:25:44 -4737.411766c -6.35  -3.96
iter:  17 05:26:33 -4737.411761c -6.64  -4.22c
iter:  18 05:27:23 -4737.411792c -6.95  -4.27c
iter:  19 05:28:12 -4737.411779c -7.06  -4.38c
iter:  20 05:29:01 -4737.411752c -7.44c -4.53c

Converged after 20 iterations.

Dipole moment: (-28.718911, -24.810593, -0.119110) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +500.796796
Potential:     -531.142667
External:        +0.000000
XC:            -4706.140012
Entropy (-ST):   -0.551733
Local:           -0.650002
--------------------------
Free energy:   -4737.687618
Extrapolated:  -4737.411752

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.64188    1.35191
  0   359      1.69721    1.09070
  0   360      1.75782    0.79104
  0   361      1.91140    0.24695

  1   358      1.14581    1.99330
  1   359      1.21529    1.98663
  1   360      1.51135    1.76998
  1   361      1.72532    0.95044


Fermi level: 1.71540

No gap

Forces in eV/Ang:
  0 Cu    0.02622   -0.04784   -0.00721
  1 Cu   -0.02656    0.04661    0.00530
  2 Cu    0.03300    0.01838    0.04706
  3 Cu   -0.05126    0.02582   -0.00367
  4 Cu    0.01670   -0.01949    0.01467
  5 Cu    0.03398    0.01457    0.01229
  6 Cu    0.04558    0.01751   -0.01017
  7 Cu   -0.01960   -0.03913    0.02398
  8 Cu    0.00777   -0.00012    0.03544
  9 Cu   -0.00539    0.01188   -0.00243
 10 Cu   -0.01787   -0.03650   -0.03408
 11 Cu   -0.00058   -0.01793   -0.02554
 12 Cu    0.02931    0.00514   -0.04967
 13 Cu   -0.01551   -0.02944   -0.01726
 14 Cu   -0.01745   -0.00699    0.13697
 15 Cu   -0.00959   -0.02779   -0.05044
 16 Cu   -0.00911    0.02646   -0.01345
 17 Cu    0.01140    0.02861    0.00806
 18 Cu   -0.00709    0.00581   -0.04458
 19 Cu    0.00005    0.05157   -0.01846
 20 Cu   -0.02503   -0.00864   -0.01484
 21 Cu   -0.01005   -0.05689    0.03221
 22 Cu   -0.09156    0.03946    0.02572
 23 Cu   -0.03010    0.04207    0.01503
 24 Cu   -0.13303    0.07210    0.04778
 25 Cu   -0.02128   -0.05785    0.03395
 26 Cu   -0.03700    0.01067   -0.01486
 27 Cu   -0.01344   -0.03751   -0.02587
 28 Cu    0.03872   -0.01542    0.05055
 29 Cu    0.02088   -0.02823   -0.01381
 30 Cu   -0.03031    0.01874   -0.00151
 31 Cu    0.02410    0.02597    0.04479
 32 Cu   -0.00409   -0.04224    0.04051
 33 Cu   -0.00935   -0.02265   -0.01427
 34 Cu    0.02052   -0.03529   -0.04089
 35 Cu    0.00609    0.01064   -0.04860
 36 Cu   -0.02587   -0.01966    0.02664
 37 Cu    0.00733   -0.06271    0.03543
 38 Cu    0.00840    0.00124    0.05035
 39 Cu   -0.01211    0.03164    0.00798
 40 Cu   -0.03666   -0.04895   -0.01395
 41 Cu    0.05105   -0.01264   -0.00154
 42 Cu    0.01808   -0.00264   -0.00080
 43 Cu    0.01472    0.02329    0.03445
 44 Cu   -0.04875    0.01686   -0.02914
 45 Cu   -0.02510    0.00335    0.03498
 46 Cu   -0.01792    0.03613    0.01467
 47 Cu   -0.00787   -0.02136   -0.10088
 48 Cu    0.09007    0.02878   -0.00684
 49 Cu    0.00812   -0.00166   -0.00048
 50 Cu    0.04369    0.00355   -0.13032
 51 Cu   -0.04056   -0.00409   -0.08816
 52 Cu   -0.03775   -0.02980   -0.06176
 53 Cu   -0.03273    0.01887   -0.05129
 54 Cl    0.06937    0.02373   -0.01380
 55 Cl   -0.01690   -0.02304    0.00530
 56 Cl    0.12593    0.05169   -0.09018
 57 Cl    0.03325   -0.04232   -0.00220
 58 Cl    0.00475   -0.03821   -0.00131
 59 Cl    0.13166   -0.02641   -0.00681
 60 Cl   -0.00572    0.09207   -0.01016
 61 Cl   -0.07695    0.04327   -0.00819
 62 Cl    0.01645   -0.01701    0.03327
 63 Cl    0.09193    0.11416    0.04065
 64 Cl    0.04428   -0.00764    0.05453
 65 Cl   -0.00554   -0.03612    0.01793
 66 Cl    0.03018   -0.02518    0.02924
 67 Cl   -0.00976   -0.02337   -0.06452
 68 Cl    0.01040    0.03022    0.08831
 69 Cl    0.02820   -0.00303    0.03674
 70 Cl    0.01649    0.02797    0.01723
 71 Cl   -0.17419   -0.04870   -0.03395

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.841131    0.098560   10.061896    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.211066    2.351668    9.968507    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.273788    0.077841   10.126212    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.590892    2.343937   10.066906    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.890976    3.089683   12.155875    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.595849    0.832503   12.179320    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.506607    3.078357   12.138822    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.202686    0.849697   12.155687    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.507198    1.545056   14.312297    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.799684    3.817805   14.324733    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.892112    1.554484   14.330618    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.197892    3.808012   14.321346    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.881305   -0.017647   16.476802    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.197033    2.253634   16.471704    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.266941   -0.019243   16.449765    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.572127    2.254189   16.464788    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.870801    2.962871   18.610508    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.567151    0.687030   18.586757    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.505792    2.958664   18.600547    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.212519    0.681945   18.606790    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.485862    1.387634   20.696942    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.786392    3.703161   20.742935    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.848892    1.354775   20.655450    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.195151    3.697931   20.721457    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.551100    4.628611   10.038618    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.889679    4.656156   10.059436    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.213588    5.339792   12.216867    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.809459    5.357798   12.159558    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.100950    6.087236   14.291744    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.503787    6.089805   14.321046    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.504363    4.526646   16.474584    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.883478    4.518956   16.462126    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.164242    5.215231   18.614736    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.815218    5.206172   18.617861    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.041572    5.955234   20.693529    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.458379    5.916620   20.682891    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.540319    0.100399   10.011069    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.838980    2.334618   10.038187    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.116801    3.091055   12.204962    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.803948    0.817807   12.160057    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.124626    1.542346   14.304831    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.417750    3.820646   14.322500    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.484269   -0.020755   16.451431    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.818915    2.254014   16.461531    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.144367    2.967420   18.646406    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.806853    0.683146   18.577277    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.144803    1.354227   20.698427    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.417512    3.675566   20.853206    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.131159    4.643829   10.096836    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.446591    5.362052   12.160977    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.724323    6.079433   14.329567    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.121832    4.522949   16.481302    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.437650    5.211737   18.641569    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.727933    5.933371   20.771094    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.849836    2.035301   22.553911    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.221214    4.234282    8.128353    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.990902    5.369687   22.715552    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.352340    0.444374    5.666103    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.029340    6.398294    3.358259    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.654880    0.786689   26.409912    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.976437    5.055220   25.073632    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.457994    1.423248    5.439656    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.506465    4.071938    3.405782    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.561389    1.466982   26.638535    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.227568    2.525193   22.596707    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.186171    3.227423    8.184940    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.093074    0.494172    8.119333    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.870273    4.398797   25.380728    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.744305    3.055021   25.409467    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.194101    2.868849    4.357647    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.761547    5.051330    4.174620    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.680651    0.764770   26.371358    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:30:17 -4739.561479  -2.12
iter:   2 05:31:06 -4738.503502  -2.09  -1.97
iter:   3 05:31:54 -4737.829022  -3.01  -2.31
iter:   4 05:32:43 -4737.627556  -3.46  -2.48
iter:   5 05:33:32 -4737.515659c -4.35  -2.63
iter:   6 05:34:21 -4737.466434c -3.67  -2.83
iter:   7 05:35:10 -4737.460132c -4.47  -3.10
iter:   8 05:36:00 -4737.456988c -4.63  -3.19
iter:   9 05:36:48 -4737.455823c -5.50  -3.42
iter:  10 05:37:36 -4737.455712c -4.71  -3.47
iter:  11 05:38:24 -4737.455166c -5.39  -3.57
iter:  12 05:39:12 -4737.454116c -6.19  -3.65
iter:  13 05:39:59 -4737.453978c -6.41  -3.86
iter:  14 05:40:47 -4737.454046c -5.82  -3.93
iter:  15 05:41:35 -4737.453948c -6.83  -4.11c
iter:  16 05:42:22 -4737.453907c -6.85  -4.18c
iter:  17 05:43:10 -4737.453896c -6.66  -4.27c
iter:  18 05:43:59 -4737.453890c -7.63c -4.70c

Converged after 18 iterations.

Dipole moment: (-28.456717, -25.790082, -0.098175) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +503.195785
Potential:     -533.020728
External:        +0.000000
XC:            -4706.719529
Entropy (-ST):   -0.550851
Local:           -0.633993
--------------------------
Free energy:   -4737.729316
Extrapolated:  -4737.453890

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.65132    1.36146
  0   359      1.70890    1.09041
  0   360      1.76685    0.80352
  0   361      1.92336    0.24624

  1   358      1.16028    1.99311
  1   359      1.22679    1.98665
  1   360      1.52429    1.76731
  1   361      1.73846    0.94292


Fermi level: 1.72703

No gap

Forces in eV/Ang:
  0 Cu    0.00028   -0.03174    0.00852
  1 Cu   -0.01481    0.00897    0.02686
  2 Cu    0.00878    0.01434    0.01786
  3 Cu   -0.01264   -0.02154    0.00661
  4 Cu    0.01077   -0.01622    0.00138
  5 Cu    0.01593    0.01044   -0.02903
  6 Cu    0.01883    0.00563    0.00011
  7 Cu   -0.00220   -0.03013    0.03533
  8 Cu   -0.00183    0.00672    0.03954
  9 Cu    0.00655   -0.00120    0.00684
 10 Cu   -0.01995   -0.02701   -0.03185
 11 Cu   -0.00187   -0.01207   -0.01360
 12 Cu    0.00631    0.00037   -0.02295
 13 Cu   -0.02888   -0.01165   -0.03269
 14 Cu   -0.00743   -0.00972    0.07994
 15 Cu   -0.00383   -0.01016   -0.04988
 16 Cu   -0.01242    0.00055   -0.02097
 17 Cu    0.00184    0.03583    0.00025
 18 Cu   -0.02200    0.00382   -0.01303
 19 Cu   -0.03394    0.04179   -0.03690
 20 Cu   -0.07121   -0.00259    0.00288
 21 Cu   -0.01696   -0.01385    0.03390
 22 Cu   -0.04950    0.02537    0.05935
 23 Cu   -0.00924    0.01549    0.04416
 24 Cu   -0.05149    0.04205    0.06206
 25 Cu   -0.03335   -0.02628    0.00778
 26 Cu   -0.03031    0.01617   -0.02739
 27 Cu   -0.00680   -0.02377   -0.03471
 28 Cu    0.05169   -0.02438    0.02090
 29 Cu    0.00116   -0.01859   -0.01129
 30 Cu   -0.03496    0.01521   -0.00874
 31 Cu   -0.00085    0.00980    0.00358
 32 Cu   -0.00082   -0.02168    0.03512
 33 Cu   -0.01604   -0.01054   -0.05080
 34 Cu    0.05180   -0.05754    0.07697
 35 Cu    0.01338    0.01439   -0.01905
 36 Cu    0.01356   -0.01524    0.03133
 37 Cu   -0.02093   -0.02751    0.03441
 38 Cu    0.01802    0.01116    0.03068
 39 Cu   -0.02819    0.04222   -0.01566
 40 Cu   -0.02833   -0.03185    0.01617
 41 Cu    0.04750   -0.01156    0.01225
 42 Cu    0.04525   -0.01052   -0.00645
 43 Cu    0.01438    0.00242    0.03084
 44 Cu   -0.02921   -0.00472   -0.02763
 45 Cu   -0.01824   -0.01158    0.04471
 46 Cu   -0.01427    0.01403    0.03048
 47 Cu    0.00921    0.00633   -0.07129
 48 Cu    0.03766    0.01878   -0.02769
 49 Cu   -0.02100   -0.00525   -0.02917
 50 Cu    0.04406    0.01139   -0.07359
 51 Cu   -0.01551   -0.00689   -0.06541
 52 Cu   -0.03720   -0.00426   -0.06451
 53 Cu   -0.02299    0.01647   -0.03648
 54 Cl    0.04692    0.03846    0.01166
 55 Cl   -0.01681   -0.03305   -0.03440
 56 Cl    0.11387    0.06137   -0.06165
 57 Cl    0.01146   -0.02657   -0.00430
 58 Cl   -0.07319   -0.11219    0.04954
 59 Cl    0.01466   -0.01661   -0.01274
 60 Cl    0.09231    0.05040    0.01193
 61 Cl   -0.05254    0.03213   -0.00493
 62 Cl    0.02137   -0.01665    0.03384
 63 Cl    0.08858    0.12525    0.03069
 64 Cl    0.05537   -0.02086    0.02914
 65 Cl   -0.00365   -0.04272   -0.04883
 66 Cl    0.04152   -0.01108   -0.00901
 67 Cl   -0.10630    0.01047   -0.07231
 68 Cl    0.02336    0.02597    0.09559
 69 Cl    0.02097   -0.01191    0.03894
 70 Cl    0.08943    0.10234   -0.02801
 71 Cl   -0.06318   -0.05108   -0.02359

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.841834    0.098463   10.068601    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.206126    2.359087    9.961535    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.278742    0.079278   10.149002    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.584986    2.352150   10.081656    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.896949    3.082580   12.166212    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.605163    0.828855   12.195528    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.513204    3.074297   12.134816    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.204294    0.844992   12.153314    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.510281    1.538634   14.309449    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.797149    3.814535   14.321442    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.896311    1.548147   14.333240    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.200722    3.799549   14.322606    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.884707   -0.015384   16.473261    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.199324    2.251181   16.470083    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.264106   -0.018588   16.461219    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.571493    2.250047   16.460518    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.867472    2.967608   18.602358    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.570685    0.687686   18.583007    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.504202    2.962225   18.589276    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.216553    0.692095   18.601517    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.489279    1.394351   20.690777    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.779008    3.697898   20.732126    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.837752    1.368034   20.648675    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.183297    3.702067   20.711772    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.539066    4.637269   10.043922    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.890883    4.653679   10.085878    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.219317    5.333751   12.230594    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.809537    5.352416   12.168410    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.100714    6.085190   14.298406    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.507449    6.083770   14.330492    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.502831    4.528889   16.473003    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.887876    4.520052   16.464764    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.158377    5.214999   18.614152    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.809616    5.205131   18.608248    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.024653    5.965305   20.649811    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.449670    5.917314   20.669811    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.534702    0.098976   10.021439    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.839486    2.325915   10.048561    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.118334    3.083332   12.217682    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.808271    0.810800   12.171164    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.124665    1.532308   14.305740    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.420695    3.813483   14.325593    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.481165   -0.019838   16.447570    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.817815    2.257362   16.454545    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.135764    2.971486   18.629154    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.802264    0.686417   18.570188    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.139972    1.357254   20.678308    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.403454    3.669679   20.816824    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.137310    4.647027   10.122428    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.453275    5.358699   12.181076    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.728304    6.072058   14.329122    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.116864    4.522975   16.467907    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.433680    5.210563   18.623057    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.713335    5.934719   20.763399    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.873946    2.032951   22.545648    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.209169    4.228214    8.141299    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.036039    5.380308   22.660374    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.350718    0.450752    5.667056    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.042367    6.387106    3.378505    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.656314    0.777053   26.397565    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.983784    5.090468   25.058818    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.452568    1.427773    5.449631    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.511982    4.075849    3.443343    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.563254    1.485916   26.640250    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.245680    2.519833   22.599266    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.168133    3.232191    8.211015    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.087147    0.474709    8.127917    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.874125    4.391497   25.349856    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.742472    3.078468   25.416164    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.201046    2.868910    4.391835    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.756242    5.054961    4.208288    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.673381    0.744685   26.330954    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:45:14 -4739.966396  -2.09
iter:   2 05:46:02 -4739.211332  -1.97  -1.92
iter:   3 05:46:50 -4738.045072  -2.71  -2.07
iter:   4 05:47:40 -4737.788025  -3.13  -2.39
iter:   5 05:48:28 -4737.525301  -3.97  -2.51
iter:   6 05:49:17 -4737.487846c -3.87  -2.80
iter:   7 05:50:05 -4737.476929c -4.10  -3.07
iter:   8 05:50:54 -4737.474052c -5.21  -3.20
iter:   9 05:51:42 -4737.471815c -4.63  -3.25
iter:  10 05:52:30 -4737.469968c -5.14  -3.39
iter:  11 05:53:20 -4737.468482c -5.38  -3.46
iter:  12 05:54:08 -4737.468715c -6.19  -3.59
iter:  13 05:54:57 -4737.468651c -5.45  -3.60
iter:  14 05:55:47 -4737.467968c -5.64  -3.79
iter:  15 05:56:36 -4737.467922c -6.65  -4.00
iter:  16 05:57:24 -4737.468008c -6.42  -4.13c
iter:  17 05:58:13 -4737.468011c -7.45c -4.34c

Converged after 17 iterations.

Dipole moment: (-28.217583, -26.829800, -0.077590) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +506.520524
Potential:     -535.689183
External:        +0.000000
XC:            -4707.402927
Entropy (-ST):   -0.550028
Local:           -0.621411
--------------------------
Free energy:   -4737.743025
Extrapolated:  -4737.468011

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.65827    1.37261
  0   359      1.71838    1.09065
  0   360      1.77389    0.81545
  0   361      1.93370    0.24447

  1   358      1.17301    1.99289
  1   359      1.23654    1.98662
  1   360      1.53483    1.76519
  1   361      1.75006    0.93258


Fermi level: 1.73655

No gap

Forces in eV/Ang:
  0 Cu   -0.03145   -0.01491    0.02579
  1 Cu   -0.00433   -0.02888    0.04889
  2 Cu   -0.01434    0.01055   -0.01260
  3 Cu    0.02955   -0.07112    0.01667
  4 Cu    0.00387   -0.01147   -0.01205
  5 Cu   -0.00496    0.00468   -0.07159
  6 Cu   -0.01181   -0.00428    0.01353
  7 Cu    0.01444   -0.02059    0.05298
  8 Cu   -0.01270    0.01365    0.04181
  9 Cu    0.01794   -0.01239    0.01459
 10 Cu   -0.02155   -0.01755   -0.03246
 11 Cu   -0.00291   -0.00441   -0.00440
 12 Cu   -0.01636   -0.00639    0.00635
 13 Cu   -0.04146    0.00737   -0.04687
 14 Cu    0.00455   -0.01256    0.02051
 15 Cu    0.00165    0.00832   -0.04584
 16 Cu   -0.01456   -0.02621   -0.03054
 17 Cu   -0.00866    0.04533   -0.00806
 18 Cu   -0.03587    0.00168    0.01956
 19 Cu   -0.06565    0.03904   -0.06294
 20 Cu   -0.11402    0.00226    0.01917
 21 Cu   -0.02096    0.02817    0.03301
 22 Cu   -0.00696    0.01175    0.09560
 23 Cu    0.01121   -0.01082    0.07328
 24 Cu    0.02773    0.01376    0.07861
 25 Cu   -0.04582    0.00657   -0.01957
 26 Cu   -0.02440    0.02339   -0.03969
 27 Cu   -0.00280   -0.00728   -0.03967
 28 Cu    0.06378   -0.03348   -0.01435
 29 Cu   -0.01870   -0.00829   -0.01510
 30 Cu   -0.03754    0.00956   -0.01430
 31 Cu   -0.02552   -0.00794   -0.03880
 32 Cu    0.00124   -0.00195    0.02915
 33 Cu   -0.02756   -0.00698   -0.09700
 34 Cu    0.09334   -0.08240    0.21193
 35 Cu    0.01630    0.01839    0.01057
 36 Cu    0.05867   -0.01105    0.03604
 37 Cu   -0.04972    0.00171    0.03471
 38 Cu    0.02974    0.02023    0.01234
 39 Cu   -0.04363    0.05045   -0.03976
 40 Cu   -0.01898   -0.01516    0.04336
 41 Cu    0.04407   -0.00938    0.02172
 42 Cu    0.07166   -0.01774   -0.01114
 43 Cu    0.01249   -0.01736    0.02978
 44 Cu   -0.01098   -0.02743   -0.02676
 45 Cu   -0.01145   -0.02472    0.05762
 46 Cu   -0.01299   -0.00808    0.04693
 47 Cu    0.02425    0.03811   -0.04376
 48 Cu   -0.01117    0.00838   -0.04951
 49 Cu   -0.04937   -0.00956   -0.05867
 50 Cu    0.04498    0.01978   -0.01855
 51 Cu    0.00775   -0.00970   -0.03803
 52 Cu   -0.03616    0.02024   -0.06558
 53 Cu   -0.00378    0.01713   -0.03160
 54 Cl    0.02823    0.04795    0.03511
 55 Cl   -0.01858   -0.04488   -0.08866
 56 Cl    0.09545    0.06664   -0.01855
 57 Cl   -0.01872   -0.00589   -0.03413
 58 Cl   -0.16759   -0.19814    0.09434
 59 Cl   -0.10087   -0.00604    0.00826
 60 Cl    0.19376   -0.00196    0.05514
 61 Cl   -0.01788    0.01738   -0.02672
 62 Cl    0.02625   -0.01626    0.01701
 63 Cl    0.08506    0.15400    0.04127
 64 Cl    0.06143   -0.03134    0.00801
 65 Cl    0.00121   -0.04453   -0.13303
 66 Cl    0.04987    0.00660   -0.06786
 67 Cl   -0.20752    0.04871   -0.05319
 68 Cl    0.03275    0.01347    0.13302
 69 Cl    0.01812   -0.01771    0.01817
 70 Cl    0.18026    0.19390   -0.10521
 71 Cl    0.04907   -0.05729    0.00461

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.842488    0.094399   10.060678    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.203963    2.359926    9.963113    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.276309    0.084557   10.149182    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.582787    2.347603   10.073589    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.897747    3.081501   12.158132    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.606759    0.831168   12.186401    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.513299    3.081310   12.133223    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.203682    0.841948   12.153884    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.508363    1.542484   14.314432    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.799129    3.816547   14.317625    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.892889    1.543989   14.324422    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.198683    3.798377   14.317775    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.885347   -0.017121   16.469980    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.193270    2.248411   16.470448    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.263679   -0.019290   16.476550    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.570218    2.246699   16.456699    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.864706    2.964700   18.609115    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.574246    0.689167   18.593122    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.500222    2.959360   18.597445    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.212660    0.695541   18.604537    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.482285    1.393558   20.706720    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.775768    3.689840   20.748878    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.833140    1.372844   20.668293    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.181930    3.703075   20.730197    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.525955    4.645681   10.041892    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.886696    4.647961   10.071856    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.212906    5.338913   12.219534    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.808784    5.351258   12.156843    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.109534    6.082811   14.294238    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.506798    6.080779   14.323471    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.497901    4.529309   16.471050    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.889499    4.519665   16.467835    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.159541    5.207544   18.624940    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.806862    5.196879   18.603862    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.026475    5.959629   20.648794    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.454120    5.916949   20.671261    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.536029    0.097392   10.019511    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.833043    2.329666   10.049467    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.121883    3.087541   12.214498    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.801247    0.822085   12.165493    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.119864    1.528745   14.304013    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.429103    3.811827   14.320568    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.486839   -0.020144   16.448769    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.817855    2.259042   16.460616    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.129153    2.967266   18.630690    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.799561    0.683805   18.584290    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.136866    1.357521   20.696450    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.403562    3.667186   20.809948    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.136730    4.645782   10.102852    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.450990    5.359496   12.168027    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.734310    6.074448   14.317091    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.116151    4.521401   16.457406    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.427759    5.205306   18.613340    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.713266    5.935048   20.755548    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.880372    2.033598   22.566703    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.211303    4.227655    8.122892    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.037428    5.403774   22.648657    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.338843    0.429443    5.649338    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.033411    6.395314    3.326152    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.665034    0.774117   26.445157    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.972777    5.109391   25.089562    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.449126    1.427433    5.419557    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.513654    4.056196    3.394427    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.605786    1.523403   26.705598    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.255261    2.517756   22.623846    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.184806    3.209099    8.193646    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.103033    0.476498    8.120190    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.846704    4.396544   25.368650    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.745724    3.098417   25.456870    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.201429    2.860533    4.359748    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.772524    5.059301    4.172513    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.683261    0.732255   26.382478    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:59:29 -4738.160284  -2.32
iter:   2 06:00:18 -4737.689611  -2.88  -2.34
iter:   3 06:01:07 -4737.614750  -3.56  -2.61
iter:   4 06:01:55 -4737.519101c -4.33  -2.66
iter:   5 06:02:44 -4737.506476c -3.98  -2.93
iter:   6 06:03:32 -4737.501621c -4.88  -3.22
iter:   7 06:04:20 -4737.500625c -4.93  -3.31
iter:   8 06:05:09 -4737.500262c -5.74  -3.50
iter:   9 06:05:57 -4737.499591c -5.25  -3.59
iter:  10 06:06:46 -4737.499473c -5.84  -3.81
iter:  11 06:07:34 -4737.499333c -6.46  -3.86
iter:  12 06:08:23 -4737.499225c -5.88  -3.90
iter:  13 06:09:12 -4737.499124c -6.21  -4.12c
iter:  14 06:10:00 -4737.499152c -6.74  -4.38c
iter:  15 06:10:49 -4737.499156c -7.57c -4.44c

Converged after 15 iterations.

Dipole moment: (-29.505089, -27.106101, -0.054293) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +504.081599
Potential:     -533.793074
External:        +0.000000
XC:            -4706.897854
Entropy (-ST):   -0.549798
Local:           -0.614926
--------------------------
Free energy:   -4737.774055
Extrapolated:  -4737.499156

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.65450    1.37095
  0   359      1.71422    1.09067
  0   360      1.77078    0.81042
  0   361      1.92890    0.24586

  1   358      1.17276    1.99261
  1   359      1.23094    1.98681
  1   360      1.52682    1.77307
  1   361      1.74319    0.94609


Fermi level: 1.73240

No gap

Forces in eV/Ang:
  0 Cu   -0.00898    0.00584    0.00170
  1 Cu    0.00123   -0.03839    0.02842
  2 Cu   -0.02560   -0.00604   -0.04104
  3 Cu    0.02660   -0.05393    0.00956
  4 Cu    0.00580   -0.00130   -0.00498
  5 Cu   -0.02184   -0.00267   -0.03953
  6 Cu   -0.02601   -0.01910    0.02205
  7 Cu    0.01698    0.00044    0.04324
  8 Cu   -0.00925    0.00432    0.03009
  9 Cu    0.01597   -0.02383    0.02486
 10 Cu   -0.00893   -0.01229    0.00130
 11 Cu    0.00642   -0.00006    0.00625
 12 Cu   -0.01924   -0.00843    0.01161
 13 Cu   -0.02325    0.01943   -0.04653
 14 Cu    0.00946   -0.01506   -0.03964
 15 Cu    0.00480    0.01871   -0.02711
 16 Cu   -0.00855   -0.02006   -0.03813
 17 Cu   -0.02445    0.03780   -0.01313
 18 Cu   -0.03765   -0.00151    0.01717
 19 Cu   -0.06143    0.01206   -0.04648
 20 Cu   -0.09881    0.00625    0.01368
 21 Cu   -0.01360    0.05250   -0.00181
 22 Cu    0.01864   -0.00783    0.07646
 23 Cu    0.00522   -0.02219    0.06053
 24 Cu    0.05081   -0.02321    0.03374
 25 Cu   -0.02626    0.02250   -0.03342
 26 Cu   -0.01445    0.00939   -0.01149
 27 Cu    0.00413    0.00075   -0.01590
 28 Cu    0.03347   -0.02817   -0.01077
 29 Cu   -0.01059    0.00096    0.00979
 30 Cu   -0.02643   -0.00877   -0.01321
 31 Cu   -0.03054   -0.01273   -0.06484
 32 Cu   -0.01546    0.01079   -0.00844
 33 Cu   -0.01484    0.01418   -0.07598
 34 Cu    0.04153   -0.05153    0.14140
 35 Cu    0.00727    0.01569    0.02266
 36 Cu    0.04084   -0.00432    0.01580
 37 Cu   -0.02194    0.02845   -0.00035
 38 Cu    0.02244    0.01253    0.00423
 39 Cu   -0.02301    0.02320   -0.00679
 40 Cu    0.00149    0.00372    0.05287
 41 Cu    0.02007   -0.00685    0.03262
 42 Cu    0.05317   -0.01396   -0.01889
 43 Cu   -0.00325   -0.02542    0.01509
 44 Cu    0.00265   -0.03141   -0.02078
 45 Cu   -0.01063   -0.02038    0.03281
 46 Cu   -0.00561   -0.01375    0.01378
 47 Cu    0.01482    0.05173   -0.04022
 48 Cu   -0.03202   -0.01938   -0.05121
 49 Cu   -0.03783   -0.01636   -0.03955
 50 Cu    0.02106    0.01216    0.04412
 51 Cu    0.01332   -0.01138   -0.01722
 52 Cu   -0.02435    0.03788   -0.05146
 53 Cu   -0.00776    0.00772   -0.01170
 54 Cl    0.01857    0.05469    0.00206
 55 Cl   -0.02275   -0.03397   -0.00198
 56 Cl    0.11388    0.03375    0.03443
 57 Cl   -0.06492    0.02404   -0.01593
 58 Cl   -0.08565   -0.12529    0.04818
 59 Cl   -0.07099    0.00823   -0.01430
 60 Cl    0.06313    0.06230    0.01684
 61 Cl    0.02557   -0.00686    0.00452
 62 Cl   -0.00097   -0.03537    0.03965
 63 Cl    0.02410    0.10984    0.04124
 64 Cl    0.05612   -0.02710   -0.04582
 65 Cl   -0.01425   -0.02369   -0.04953
 66 Cl    0.03569   -0.00689   -0.00404
 67 Cl   -0.05379   -0.00841   -0.04272
 68 Cl    0.02793    0.01681    0.09101
 69 Cl    0.04034    0.01095    0.01676
 70 Cl    0.10622    0.11115   -0.04543
 71 Cl    0.06182   -0.06117   -0.02011

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.841302    0.089156   10.062745    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.202726    2.352983    9.978214    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.270097    0.088046   10.150949    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.583388    2.336582   10.070867    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.899984    3.076901   12.153222    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.605365    0.830028   12.179613    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.511010    3.084488   12.142531    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.207658    0.835500   12.161261    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.506263    1.543024   14.322810    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.804789    3.813395   14.318305    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.889898    1.534750   14.314719    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.196658    3.794043   14.314801    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.882902   -0.020264   16.461573    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.184780    2.248084   16.462224    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.263880   -0.021096   16.485775    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.569981    2.243822   16.447520    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.860477    2.960763   18.608198    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.575192    0.694164   18.598756    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.491693    2.958017   18.601083    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.202829    0.703003   18.592996    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.460258    1.395192   20.716772    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.769992    3.694264   20.751106    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.827460    1.376429   20.682475    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.180239    3.705621   20.747574    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.520705    4.648472   10.049445    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.877603    4.645947   10.064909    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.209475    5.342440   12.212829    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.811142    5.347886   12.154726    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.123167    6.075816   14.290857    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.504962    6.074992   14.319847    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.489662    4.528375   16.462808    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.889168    4.516205   16.464043    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.156750    5.203642   18.631696    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.797937    5.194417   18.582684    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.025369    5.955088   20.644756    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.455708    5.921161   20.675467    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.542002    0.094315   10.019840    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.824532    2.337934   10.056315    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.129386    3.089517   12.215390    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.791853    0.833183   12.162998    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.115796    1.522824   14.307134    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.440303    3.805294   14.319982    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.498034   -0.022608   16.445727    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.816285    2.257713   16.463082    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.121177    2.959265   18.620249    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.793719    0.680286   18.597597    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.131894    1.357692   20.706523    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.399297    3.672407   20.782019    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.134330    4.643379   10.097481    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.448677    5.356894   12.160746    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.744015    6.074043   14.316043    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.118533    4.518861   16.442615    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.416914    5.205416   18.591284    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.707885    5.937582   20.742278    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.886693    2.049416   22.573981    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.209276    4.212442    8.124060    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.085230    5.427319   22.624587    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.327542    0.429468    5.639761    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.036630    6.387239    3.323242    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.656853    0.765409   26.452592    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.982511    5.150039   25.098047    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.442683    1.428196    5.410743    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.515963    4.044286    3.406070    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.640030    1.568223   26.748037    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.279582    2.513162   22.632586    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.178991    3.190482    8.185788    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.117778    0.474177    8.124923    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.834622    4.399495   25.348923    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.748970    3.130820   25.487068    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.211051    2.850689    4.374205    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.782810    5.071795    4.177053    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.681801    0.700074   26.384474    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:12:03 -4738.186460  -2.47
iter:   2 06:12:52 -4738.614384  -2.68  -2.37
iter:   3 06:13:43 -4737.557600  -3.37  -2.29
iter:   4 06:14:40 -4737.544449  -4.34  -2.90
iter:   5 06:15:34 -4737.540423c -4.09  -3.06
iter:   6 06:16:27 -4737.537520c -5.01  -3.28
iter:   7 06:17:16 -4737.537854c -4.65  -3.39
iter:   8 06:18:05 -4737.537936c -5.71  -3.56
iter:   9 06:18:53 -4737.536317c -5.40  -3.59
iter:  10 06:19:42 -4737.536433c -5.37  -3.83
iter:  11 06:20:31 -4737.536143c -6.49  -3.93
iter:  12 06:21:25 -4737.535967c -6.29  -4.02c
iter:  13 06:22:14 -4737.535970c -5.98  -4.11c
iter:  14 06:23:02 -4737.535925c -7.39  -4.41c
iter:  15 06:23:52 -4737.535907c -7.48c -4.53c

Converged after 15 iterations.

Dipole moment: (-29.202389, -27.475812, -0.021812) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +504.940120
Potential:     -534.459943
External:        +0.000000
XC:            -4707.128956
Entropy (-ST):   -0.548367
Local:           -0.612944
--------------------------
Free energy:   -4737.810090
Extrapolated:  -4737.535907

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.65827    1.37674
  0   359      1.72055    1.08466
  0   360      1.77821    0.79931
  0   361      1.93772    0.23799

  1   358      1.18360    1.99217
  1   359      1.23470    1.98698
  1   360      1.53130    1.77436
  1   361      1.74647    0.95532


Fermi level: 1.73752

No gap

Forces in eV/Ang:
  0 Cu    0.01554    0.01193   -0.01953
  1 Cu    0.00177   -0.02186   -0.00123
  2 Cu   -0.01773   -0.02075   -0.05652
  3 Cu   -0.00569   -0.00504   -0.01306
  4 Cu   -0.00095    0.01460    0.00209
  5 Cu   -0.02764   -0.01031   -0.00291
  6 Cu   -0.01534   -0.01850    0.01184
  7 Cu   -0.00682    0.01134    0.01565
  8 Cu    0.00167   -0.00951    0.00546
  9 Cu    0.00266   -0.02206    0.01075
 10 Cu   -0.00029   -0.01091    0.02067
 11 Cu    0.02115    0.00876   -0.00778
 12 Cu   -0.00033   -0.00529    0.02028
 13 Cu    0.00494    0.00622   -0.01845
 14 Cu    0.01578   -0.00859   -0.04555
 15 Cu    0.00045    0.01070    0.00950
 16 Cu   -0.00069    0.00920   -0.02722
 17 Cu   -0.04280    0.01131   -0.00909
 18 Cu   -0.02959   -0.00422    0.01145
 19 Cu   -0.04050   -0.03261    0.01423
 20 Cu   -0.02612    0.01261    0.00565
 21 Cu   -0.00221    0.03392   -0.03469
 22 Cu    0.01538   -0.02266    0.02827
 23 Cu   -0.01010   -0.00584    0.00998
 24 Cu    0.03245   -0.04093   -0.00556
 25 Cu    0.01349    0.00210   -0.03986
 26 Cu   -0.02472    0.00066    0.00875
 27 Cu   -0.00452    0.00865    0.00521
 28 Cu   -0.01146   -0.01621   -0.00641
 29 Cu    0.01769    0.00647    0.00276
 30 Cu   -0.00525   -0.02906    0.00785
 31 Cu   -0.02107   -0.00696   -0.04940
 32 Cu   -0.02477    0.01198   -0.02266
 33 Cu    0.01619    0.02455    0.02775
 34 Cu   -0.01133   -0.02413    0.04599
 35 Cu    0.00388    0.00405   -0.01190
 36 Cu    0.00221    0.00714    0.01106
 37 Cu    0.01394    0.02370   -0.02396
 38 Cu   -0.00004   -0.00331   -0.00194
 39 Cu    0.01894   -0.01753    0.02754
 40 Cu    0.02065    0.01844    0.02334
 41 Cu   -0.00898    0.00193    0.00238
 42 Cu   -0.00383    0.00661   -0.00546
 43 Cu   -0.01768   -0.02616    0.02706
 44 Cu    0.00120   -0.00296    0.00741
 45 Cu   -0.01680   -0.00335    0.00501
 46 Cu   -0.01536    0.00715   -0.00550
 47 Cu    0.00672    0.03241   -0.03484
 48 Cu   -0.03478   -0.04617   -0.07606
 49 Cu   -0.00215   -0.01231   -0.01372
 50 Cu   -0.01375    0.00466    0.02572
 51 Cu   -0.00647   -0.01034    0.01195
 52 Cu   -0.01244    0.03807   -0.00091
 53 Cu    0.00443    0.00613    0.00726
 54 Cl    0.01180    0.04815   -0.03706
 55 Cl   -0.01494   -0.02490    0.02718
 56 Cl    0.10029    0.00935    0.06656
 57 Cl   -0.00725   -0.01640   -0.00947
 58 Cl    0.06893    0.03607   -0.06262
 59 Cl    0.07659    0.02799   -0.02181
 60 Cl   -0.09626    0.13040   -0.02357
 61 Cl   -0.01639    0.01844   -0.00178
 62 Cl    0.05518    0.01624   -0.00143
 63 Cl   -0.01713    0.07098    0.08481
 64 Cl    0.03464   -0.02013   -0.02485
 65 Cl   -0.01657   -0.00738    0.01055
 66 Cl    0.01672   -0.01690    0.00464
 67 Cl    0.11863   -0.08489   -0.02686
 68 Cl    0.03935    0.06063    0.03973
 69 Cl   -0.01127   -0.03595    0.05260
 70 Cl   -0.05488   -0.05811    0.06739
 71 Cl   -0.03699   -0.06944   -0.02992

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.841675    0.085469   10.063803    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.199316    2.346950    9.989574    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.263277    0.090341   10.155167    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.580470    2.328026   10.071476    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.904182    3.071680   12.151980    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.604682    0.826070   12.178060    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.509813    3.084487   12.150749    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.211229    0.828382   12.169302    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.505301    1.539665   14.330619    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.809858    3.805662   14.317609    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.888557    1.520688   14.307989    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.198723    3.786705   14.310649    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.881937   -0.023745   16.455680    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.177198    2.246600   16.451701    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.265175   -0.024221   16.495726    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.569275    2.239744   16.438436    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.854029    2.959082   18.601414    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.572863    0.700149   18.604052    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.477237    2.956401   18.603674    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.188124    0.709854   18.582958    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.436426    1.401632   20.728246    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.759206    3.698744   20.746061    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.817381    1.382658   20.699828    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.171394    3.708811   20.764910    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.513483    4.651227   10.057881    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.869669    4.643557   10.062555    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.204029    5.344218   12.212426    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.812774    5.343791   12.155301    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.135705    6.065358   14.287781    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.507104    6.067025   14.319733    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.479564    4.523724   16.455296    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.887875    4.511382   16.454594    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.147698    5.199780   18.637006    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.788490    5.192568   18.560503    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.012940    5.951803   20.625354    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.453827    5.925608   20.672346    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.546210    0.091710   10.026071    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.816042    2.345623   10.065094    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.138016    3.088007   12.220818    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.786586    0.839934   12.168784    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.114547    1.514665   14.313605    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.452169    3.795198   14.319769    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.507554   -0.023867   16.440693    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.811577    2.253716   16.467347    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.108440    2.951378   18.603873    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.783206    0.676567   18.610680    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.120715    1.359740   20.711229    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.388640    3.677721   20.731881    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.131278    4.637688   10.093175    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.448478    5.350671   12.157223    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.754089    6.071106   14.317873    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.117783    4.513969   16.422593    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.401947    5.209137   18.559375    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.696630    5.941090   20.726781    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.908875    2.069634   22.577615    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.201477    4.190445    8.127863    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.164036    5.466832   22.567305    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.309964    0.423529    5.617935    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.047906    6.378266    3.302202    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.662166    0.755905   26.474590    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.984584    5.234382   25.110011    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.431887    1.433303    5.391332    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.526655    4.023072    3.413635    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.686270    1.651123   26.831827    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.320260    2.502246   22.648905    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.163532    3.166624    8.183993    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.135774    0.459474    8.129250    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.820552    4.388092   25.320465    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.758363    3.190136   25.542428    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.223332    2.833946    4.398357    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.794005    5.084417    4.186013    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.683903    0.644265   26.386329    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:25:06 -4738.300579  -2.13
iter:   2 06:25:55 -4738.172754  -2.68  -2.29
iter:   3 06:26:43 -4737.737312  -3.20  -2.37
iter:   4 06:27:32 -4737.597214  -4.14  -2.56
iter:   5 06:28:20 -4737.568915c -3.90  -2.82
iter:   6 06:29:09 -4737.568308c -4.36  -3.09
iter:   7 06:29:57 -4737.567036c -4.18  -3.15
iter:   8 06:30:45 -4737.564364c -5.30  -3.39
iter:   9 06:31:34 -4737.562948c -4.85  -3.58
iter:  10 06:32:22 -4737.562954c -5.53  -3.72
iter:  11 06:33:12 -4737.562423c -6.15  -3.83
iter:  12 06:34:00 -4737.562144c -5.56  -3.90
iter:  13 06:34:48 -4737.562110c -6.44  -4.14c
iter:  14 06:35:37 -4737.562066c -7.00  -4.30c
iter:  15 06:36:24 -4737.562081c -6.44  -4.33c
iter:  16 06:37:12 -4737.562067c -7.86c -4.49c

Converged after 16 iterations.

Dipole moment: (-28.861230, -28.797300, 0.029626) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +504.570158
Potential:     -534.181532
External:        +0.000000
XC:            -4707.063807
Entropy (-ST):   -0.547009
Local:           -0.613381
--------------------------
Free energy:   -4737.835572
Extrapolated:  -4737.562067

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.66564    1.38698
  0   359      1.73146    1.07900
  0   360      1.79039    0.78779
  0   361      1.95241    0.22787

  1   358      1.20050    1.99160
  1   359      1.24479    1.98694
  1   360      1.53977    1.77694
  1   361      1.75497    0.96164


Fermi level: 1.74729

No gap

Forces in eV/Ang:
  0 Cu    0.01866    0.01077   -0.02518
  1 Cu    0.00382   -0.01072   -0.01964
  2 Cu    0.00009   -0.03170   -0.06007
  3 Cu   -0.01262    0.02405   -0.02097
  4 Cu   -0.01518    0.01466   -0.00288
  5 Cu   -0.02918   -0.01566    0.00863
  6 Cu   -0.00577   -0.01555   -0.00273
  7 Cu   -0.02463    0.02005   -0.01468
  8 Cu    0.01163   -0.01927   -0.02084
  9 Cu   -0.00988   -0.01885   -0.00103
 10 Cu    0.01041    0.00580    0.03179
 11 Cu    0.02434    0.01702   -0.01786
 12 Cu    0.00588   -0.01102    0.02215
 13 Cu    0.02479   -0.00640    0.01418
 14 Cu    0.01719   -0.00250   -0.05355
 15 Cu   -0.00609    0.00020    0.03976
 16 Cu    0.00813    0.02268   -0.01824
 17 Cu   -0.06048   -0.01332   -0.00360
 18 Cu   -0.01170   -0.00422    0.00378
 19 Cu   -0.00493   -0.04901    0.04499
 20 Cu    0.02967    0.01351   -0.00273
 21 Cu    0.00753    0.01889   -0.05317
 22 Cu    0.00605   -0.02055   -0.00815
 23 Cu   -0.01358    0.00715   -0.03563
 24 Cu    0.02253   -0.05071   -0.03245
 25 Cu    0.04220   -0.01543   -0.04456
 26 Cu   -0.01071   -0.00739    0.00756
 27 Cu   -0.01022    0.00909    0.00821
 28 Cu   -0.04640   -0.00097   -0.00724
 29 Cu    0.02900    0.00610   -0.00845
 30 Cu    0.02603   -0.03624    0.02723
 31 Cu   -0.01024    0.00215   -0.02558
 32 Cu   -0.02264    0.01639   -0.04546
 33 Cu    0.01422    0.01349    0.08520
 34 Cu   -0.03506    0.00278    0.00515
 35 Cu   -0.01568   -0.00598   -0.02369
 36 Cu   -0.02592    0.01145    0.00745
 37 Cu    0.03335    0.00318   -0.02993
 38 Cu   -0.02633   -0.01287   -0.02426
 39 Cu    0.04717   -0.04897    0.03022
 40 Cu    0.03080    0.03058   -0.00514
 41 Cu   -0.03668    0.01072   -0.03278
 42 Cu   -0.05869    0.01838    0.00900
 43 Cu   -0.02360   -0.02285    0.01947
 44 Cu   -0.00262    0.02642    0.02569
 45 Cu   -0.02177    0.01925   -0.03753
 46 Cu    0.00557    0.02055   -0.03358
 47 Cu   -0.00772    0.01216   -0.01199
 48 Cu   -0.03852   -0.04658   -0.07581
 49 Cu    0.01342   -0.00114    0.00250
 50 Cu   -0.04384   -0.00259    0.00838
 51 Cu   -0.02586   -0.00707    0.05024
 52 Cu    0.00769    0.02574    0.04930
 53 Cu    0.05892    0.01390   -0.01106
 54 Cl    0.01805    0.06672   -0.02847
 55 Cl   -0.00590   -0.01343    0.05591
 56 Cl    0.04419   -0.02962    0.20552
 57 Cl   -0.00334   -0.01872    0.00388
 58 Cl    0.08224    0.05477   -0.07954
 59 Cl    0.09446    0.04607   -0.02442
 60 Cl    0.15442    0.00088   -0.00193
 61 Cl   -0.02905    0.03086    0.00534
 62 Cl    0.01261   -0.02738    0.03483
 63 Cl   -0.05623    0.05630    0.09410
 64 Cl    0.02025   -0.02770   -0.00602
 65 Cl   -0.00812    0.00729    0.04164
 66 Cl    0.00049   -0.02200    0.01589
 67 Cl   -0.12729    0.03022   -0.04271
 68 Cl    0.04001    0.06481    0.00082
 69 Cl    0.03012    0.00322    0.01966
 70 Cl   -0.06579   -0.07360    0.08066
 71 Cl   -0.03710   -0.07056   -0.03366

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.843996    0.084778   10.062509    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.198296    2.341827    9.992823    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.261073    0.087008   10.147954    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.578622    2.325458   10.070536    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.904086    3.071576   12.152313    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.600581    0.823311   12.175910    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.508386    3.081294   12.154315    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.209705    0.827337   12.174171    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.506160    1.536516   14.333445    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.810772    3.800018   14.319186    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.888046    1.515907   14.308697    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.202563    3.786466   14.307183    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.881980   -0.026222   16.456881    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.176313    2.245907   16.446232    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.267969   -0.026622   16.493250    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.568538    2.239243   16.437262    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.852595    2.960800   18.593554    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.564059    0.704147   18.604166    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.469677    2.955784   18.603670    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.178566    0.708257   18.581381    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.425555    1.404591   20.728983    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.756485    3.704813   20.738133    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.812539    1.380286   20.705468    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.167632    3.710602   20.767488    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.515723    4.645558   10.061259    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.869036    4.641372   10.058155    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.198937    5.344551   12.211827    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.811930    5.342500   12.155661    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.137066    6.059666   14.286839    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.510940    6.064924   14.318768    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.477117    4.518176   16.455707    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.884652    4.510212   16.445916    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.141703    5.200813   18.633909    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.786564    5.195169   18.559238    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.010732    5.945712   20.633459    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.452395    5.928010   20.667450    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.546438    0.091138   10.031473    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.816430    2.347068   10.065898    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.139159    3.086957   12.222149    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.789043    0.837647   12.173251    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.116790    1.514911   14.318205    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.453713    3.793170   14.318120    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.507564   -0.023362   16.439296    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.808177    2.248276   16.473246    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.104052    2.951276   18.600212    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.776564    0.676429   18.612918    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.116992    1.363378   20.708817    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.386237    3.684087   20.712327    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.129391    4.632215   10.083108    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.447282    5.347291   12.153897    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.754141    6.070801   14.317366    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.114215    4.510934   16.420430    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.396053    5.215358   18.552306    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.699301    5.944990   20.719893    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.918868    2.088869   22.573602    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.199171    4.178319    8.134886    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.201827    5.477045   22.569900    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.304011    0.423593    5.615203    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.055647    6.370221    3.301929    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.663530    0.757256   26.468163    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.999601    5.263262   25.107166    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.425289    1.438827    5.391508    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.532949    4.017840    3.434057    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.690753    1.687086   26.858826    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.339411    2.495249   22.652755    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.154203    3.157738    8.180356    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.140030    0.452295    8.130650    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.814155    4.387502   25.298929    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.767875    3.215646   25.559936    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.231273    2.828843    4.418488    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.795610    5.089845    4.203955    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.683893    0.614655   26.371200    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:38:26 -4737.633327  -2.91
iter:   2 06:39:14 -4737.591297  -3.94  -2.84
iter:   3 06:40:01 -4737.588505c -5.01  -3.10
iter:   4 06:40:53 -4737.592929c -4.34  -3.16
iter:   5 06:41:41 -4737.587155c -4.85  -3.21
iter:   6 06:42:27 -4737.583509c -5.03  -3.38
iter:   7 06:43:15 -4737.583921c -5.36  -3.62
iter:   8 06:44:02 -4737.583330c -5.86  -3.77
iter:   9 06:44:50 -4737.583142c -6.06  -4.02c
iter:  10 06:45:37 -4737.583057c -6.18  -4.14c
iter:  11 06:46:25 -4737.583094c -6.46  -4.29c
iter:  12 06:47:12 -4737.583086c -7.03  -4.40c
iter:  13 06:48:00 -4737.583029c -7.05  -4.49c
iter:  14 06:48:47 -4737.583026c -7.65c -4.73c

Converged after 14 iterations.

Dipole moment: (-27.810463, -29.428203, 0.021516) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +504.757658
Potential:     -534.350085
External:        +0.000000
XC:            -4707.109508
Entropy (-ST):   -0.546626
Local:           -0.607778
--------------------------
Free energy:   -4737.856339
Extrapolated:  -4737.583026

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.66743    1.38833
  0   359      1.73367    1.07844
  0   360      1.79339    0.78348
  0   361      1.95688    0.22313

  1   358      1.20375    1.99150
  1   359      1.24757    1.98685
  1   360      1.54055    1.77955
  1   361      1.75608    0.96658


Fermi level: 1.74939

No gap

Forces in eV/Ang:
  0 Cu   -0.00149   -0.00476   -0.00995
  1 Cu    0.00597   -0.00258   -0.01526
  2 Cu    0.01421   -0.02562   -0.03347
  3 Cu   -0.00593    0.02239   -0.01632
  4 Cu   -0.02171    0.00068   -0.01043
  5 Cu   -0.01338   -0.01163    0.00799
  6 Cu    0.00627   -0.01297   -0.01613
  7 Cu   -0.02147    0.01311   -0.02857
  8 Cu    0.00935   -0.01834   -0.03123
  9 Cu   -0.01128   -0.00920   -0.00634
 10 Cu    0.01415    0.01868    0.02294
 11 Cu    0.00693    0.01168   -0.01084
 12 Cu   -0.00235   -0.00989    0.01476
 13 Cu    0.01655   -0.01107    0.03279
 14 Cu    0.00003   -0.00330   -0.04231
 15 Cu   -0.00732   -0.00474    0.04230
 16 Cu    0.00296    0.01481    0.00603
 17 Cu   -0.03776   -0.02009   -0.00609
 18 Cu   -0.00207   -0.00236    0.00238
 19 Cu    0.01129   -0.03681    0.06476
 20 Cu    0.05931    0.00702    0.00806
 21 Cu    0.00206   -0.00847   -0.03723
 22 Cu    0.00825    0.00386   -0.02618
 23 Cu   -0.01998    0.00245   -0.05104
 24 Cu    0.01253   -0.02818   -0.02721
 25 Cu    0.02891   -0.01560   -0.02245
 26 Cu    0.01341   -0.01329   -0.00403
 27 Cu   -0.00390    0.00069   -0.00732
 28 Cu   -0.04838    0.00987   -0.00509
 29 Cu    0.01257    0.00105   -0.00984
 30 Cu    0.03121   -0.01840    0.02603
 31 Cu   -0.00172    0.00960    0.00204
 32 Cu   -0.01118    0.00923   -0.05235
 33 Cu    0.00313    0.00440    0.09257
 34 Cu   -0.00541    0.03029    0.01295
 35 Cu   -0.01413   -0.00765   -0.02253
 36 Cu   -0.02750    0.00435    0.00562
 37 Cu    0.02133   -0.02468   -0.01302
 38 Cu   -0.03623   -0.01115   -0.03863
 39 Cu    0.03725   -0.04067    0.00556
 40 Cu    0.02368    0.01802   -0.02367
 41 Cu   -0.03700    0.00928   -0.03699
 42 Cu   -0.06670    0.00588    0.01220
 43 Cu   -0.01123   -0.01169   -0.00191
 44 Cu   -0.00446    0.03754    0.01874
 45 Cu   -0.02007    0.03048   -0.05244
 46 Cu    0.00405    0.03180   -0.02732
 47 Cu   -0.00228    0.00211    0.01783
 48 Cu   -0.02857   -0.01977   -0.03759
 49 Cu    0.00458    0.00411   -0.00252
 50 Cu   -0.03700   -0.00590    0.00458
 51 Cu   -0.01990   -0.00401    0.05196
 52 Cu    0.01541    0.00398    0.05865
 53 Cu    0.03579    0.00987    0.00262
 54 Cl    0.01912    0.06412   -0.03477
 55 Cl    0.00237   -0.01029    0.02286
 56 Cl    0.00096   -0.02749    0.15355
 57 Cl   -0.04328    0.00387    0.00323
 58 Cl    0.04284    0.01742   -0.04912
 59 Cl    0.10875    0.04044   -0.02983
 60 Cl    0.03304    0.04166   -0.02326
 61 Cl    0.01454    0.00591    0.01136
 62 Cl    0.02833   -0.01447    0.02968
 63 Cl   -0.05402    0.02510    0.10637
 64 Cl    0.01751   -0.03477   -0.02172
 65 Cl    0.00353    0.00998    0.03592
 66 Cl   -0.00089   -0.02440    0.00803
 67 Cl   -0.00434   -0.01236   -0.01822
 68 Cl    0.04255    0.08454   -0.02988
 69 Cl    0.01191   -0.01173    0.03116
 70 Cl   -0.02809   -0.03566    0.05754
 71 Cl   -0.06268   -0.05497   -0.03591

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.853277    0.082013   10.057337    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.194215    2.321338   10.005821    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.252255    0.073678   10.119101    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.571227    2.315188   10.066775    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.903703    3.071158   12.153646    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.584174    0.812272   12.167308    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.502679    3.068522   12.168576    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.203613    0.823155   12.193646    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.509594    1.523919   14.344749    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.814429    3.777440   14.325492    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.886000    1.496781   14.311532    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.217921    3.785511   14.293316    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.882152   -0.036131   16.461686    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.172776    2.243136   16.424359    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.279144   -0.036225   16.483348    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.565590    2.237240   16.432565    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.846858    2.967675   18.562117    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.528842    0.720143   18.604620    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.439435    2.953316   18.603654    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.140335    0.701869   18.575076    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.382070    1.416426   20.731930    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.745601    3.729090   20.706417    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.793172    1.370800   20.728029    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.152583    3.717767   20.777802    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.524686    4.622885   10.074772    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.866504    4.632635   10.040557    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.178570    5.345884   12.209431    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.808556    5.337333   12.157098    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.142509    6.036897   14.283069    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.526285    6.056519   14.314909    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.467333    4.495983   16.457352    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.871761    4.505529   16.411204    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.117725    5.204943   18.621524    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.778863    5.205575   18.554180    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.001901    5.921349   20.665877    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.446668    5.937617   20.647865    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.547350    0.088850   10.053079    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.817981    2.352849   10.069112    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.143733    3.082756   12.227475    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.798873    0.828497   12.191121    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.125763    1.515895   14.336605    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.459885    3.785059   14.311521    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.507604   -0.021341   16.433710    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.794579    2.226518   16.496842    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.086497    2.950868   18.585570    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.749994    0.675875   18.621870    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.102102    1.377931   20.699167    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.376623    3.709551   20.634110    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.121841    4.610322   10.042841    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.442498    5.333769   12.140591    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.754347    6.069582   14.315339    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.099946    4.498792   16.411780    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.372478    5.240245   18.524029    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.709987    5.960591   20.692343    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.958839    2.165813   22.557552    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.189947    4.129816    8.162976    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.352995    5.517895   22.580281    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.280201    0.423847    5.604277    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.086612    6.338040    3.300839    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.668989    0.762662   26.442456    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.059669    5.378784   25.095790    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.398894    1.460926    5.392209    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.558128    3.996912    3.515747    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.708684    1.830938   26.966822    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.416014    2.467264   22.668154    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.116887    3.122195    8.165805    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.157054    0.423580    8.136247    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.788567    4.385142   25.212788    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.805920    3.317687   25.629966    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.263037    2.808432    4.499011    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.802034    5.111559    4.275720    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.683852    0.496213   26.310685    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:50:01 -4738.581304  -1.68
iter:   2 06:50:48 -4737.750503  -2.58  -2.18
iter:   3 06:51:35 -4737.714425  -3.63  -2.48
iter:   4 06:52:22 -4737.733533c -3.57  -2.48
iter:   5 06:53:10 -4737.612434c -3.22  -2.51
iter:   6 06:53:58 -4737.569698c -4.06  -2.80
iter:   7 06:54:45 -4737.571311c -3.86  -2.95
iter:   8 06:55:34 -4737.565892c -4.80  -3.11
iter:   9 06:56:21 -4737.559797c -4.51  -3.27
iter:  10 06:57:09 -4737.558776c -4.95  -3.53
iter:  11 06:57:56 -4737.559069c -5.42  -3.54
iter:  12 06:58:44 -4737.557901c -5.41  -3.56
iter:  13 06:59:31 -4737.557491c -5.89  -3.82
iter:  14 07:00:19 -4737.557382c -6.66  -4.10c
iter:  15 07:01:14 -4737.557323c -6.34  -4.15c
iter:  16 07:02:03 -4737.557326c -7.31  -4.29c
iter:  17 07:03:09 -4737.557340c -7.46c -4.36c

Converged after 17 iterations.

Dipole moment: (-24.544176, -32.211433, -0.023756) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +505.430915
Potential:     -534.906517
External:        +0.000000
XC:            -4707.213317
Entropy (-ST):   -0.546071
Local:           -0.595385
--------------------------
Free energy:   -4737.830376
Extrapolated:  -4737.557340

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.67264    1.37575
  0   359      1.73695    1.07342
  0   360      1.79887    0.76820
  0   361      1.96593    0.21002

  1   358      1.20952    1.99120
  1   359      1.25618    1.98600
  1   360      1.53785    1.78909
  1   361      1.75448    0.98589


Fermi level: 1.75166

No gap

Forces in eV/Ang:
  0 Cu   -0.07883   -0.06739    0.04873
  1 Cu    0.01480    0.03259    0.00236
  2 Cu    0.06776   -0.00277    0.06616
  3 Cu    0.01754    0.01593    0.00040
  4 Cu   -0.04383   -0.05408   -0.03879
  5 Cu    0.05203    0.00470    0.00588
  6 Cu    0.05550   -0.00661   -0.06980
  7 Cu   -0.00655   -0.01365   -0.08264
  8 Cu    0.00113   -0.01051   -0.07147
  9 Cu   -0.01766    0.02585   -0.02554
 10 Cu    0.02764    0.06967   -0.00842
 11 Cu   -0.06333   -0.00956    0.02119
 12 Cu   -0.03241   -0.00614   -0.02261
 13 Cu   -0.01519   -0.02933    0.10356
 14 Cu   -0.06722   -0.00640    0.00095
 15 Cu   -0.01483   -0.02266    0.05355
 16 Cu   -0.02043   -0.01127    0.08631
 17 Cu    0.04674   -0.05020   -0.01684
 18 Cu    0.04143    0.00478   -0.00001
 19 Cu    0.07870    0.01993    0.13957
 20 Cu    0.16928   -0.02382    0.04957
 21 Cu   -0.02636   -0.12348    0.03113
 22 Cu    0.01228    0.09058   -0.07191
 23 Cu   -0.04406   -0.00269   -0.09689
 24 Cu   -0.03613    0.06166   -0.01055
 25 Cu   -0.02927   -0.01194    0.06767
 26 Cu    0.10545   -0.04015   -0.04942
 27 Cu    0.01842   -0.03282   -0.06239
 28 Cu   -0.05122    0.05092    0.00725
 29 Cu   -0.05330   -0.02141   -0.01171
 30 Cu    0.05153    0.05021    0.01825
 31 Cu    0.03396    0.03797    0.11539
 32 Cu    0.03675   -0.01752   -0.07753
 33 Cu   -0.04291   -0.03965    0.11452
 34 Cu    0.11335    0.16527    0.03226
 35 Cu   -0.01486   -0.01117   -0.00063
 36 Cu   -0.03200   -0.02311   -0.00650
 37 Cu   -0.02484   -0.13816    0.05383
 38 Cu   -0.07575   -0.00858   -0.09075
 39 Cu   -0.00982   -0.00104   -0.08726
 40 Cu   -0.00926   -0.03244   -0.09705
 41 Cu   -0.03916   -0.00037   -0.05415
 42 Cu   -0.09771   -0.04394    0.02071
 43 Cu    0.03678    0.03574   -0.09237
 44 Cu   -0.02275    0.07901   -0.01562
 45 Cu   -0.01258    0.08266   -0.10597
 46 Cu   -0.00394    0.07150    0.00892
 47 Cu    0.02822   -0.05430    0.14012
 48 Cu    0.01714    0.08496    0.09889
 49 Cu   -0.02739    0.02307   -0.01705
 50 Cu   -0.00981   -0.01900   -0.00964
 51 Cu    0.00432    0.00601    0.06096
 52 Cu    0.04280   -0.08026    0.09382
 53 Cu   -0.04202   -0.00230    0.06035
 54 Cl    0.03840    0.04315   -0.02632
 55 Cl    0.02742   -0.00096   -0.10349
 56 Cl   -0.18257   -0.00888   -0.00335
 57 Cl   -0.20250    0.09692   -0.00368
 58 Cl   -0.13512   -0.13346    0.07298
 59 Cl    0.23417    0.01769   -0.03077
 60 Cl   -0.35282    0.19733   -0.07260
 61 Cl    0.17128   -0.08681    0.02780
 62 Cl    0.07707    0.03132   -0.02235
 63 Cl   -0.03292   -0.09691    0.13557
 64 Cl    0.01057   -0.07027   -0.07858
 65 Cl    0.04435    0.02712    0.02624
 66 Cl   -0.00296   -0.03588   -0.02128
 67 Cl    0.37817   -0.19603    0.06039
 68 Cl    0.04628    0.12905   -0.16240
 69 Cl   -0.06797   -0.06962    0.06151
 70 Cl    0.13760    0.11385   -0.06762
 71 Cl   -0.21156    0.03131   -0.00747

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.847383    0.083769   10.060622    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.196807    2.334351    9.997566    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.257855    0.082144   10.137425    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.575923    2.321711   10.069163    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.903947    3.071424   12.152799    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.594594    0.819283   12.172771    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.506304    3.076634   12.159519    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.207482    0.825811   12.181277    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.507413    1.531919   14.337570    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.812107    3.791779   14.321487    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.887299    1.508928   14.309732    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.208167    3.786118   14.302123    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.882043   -0.029838   16.458635    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.175022    2.244896   16.438251    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.272047   -0.030126   16.489637    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.567462    2.238512   16.435548    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.850501    2.963309   18.582083    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.551208    0.709984   18.604332    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.458641    2.954883   18.603664    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.164615    0.705926   18.579081    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.409687    1.408910   20.730058    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.752513    3.713672   20.726559    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.805472    1.376824   20.713700    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.162140    3.713217   20.771252    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.518994    4.637285   10.066190    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.868112    4.638184   10.051734    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.191505    5.345038   12.210952    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.810699    5.340615   12.156185    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.139052    6.051358   14.285463    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.516540    6.061857   14.317360    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.473547    4.510078   16.456307    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.879948    4.508503   16.433249    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.132954    5.202320   18.629390    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.783754    5.198966   18.557393    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.007510    5.936822   20.645289    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.450305    5.931515   20.660303    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.546770    0.090303   10.039357    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.816996    2.349178   10.067071    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.140828    3.085424   12.224093    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.792630    0.834308   12.179772    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.120064    1.515270   14.324919    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.455965    3.790210   14.315712    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.507579   -0.022624   16.437258    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.803215    2.240336   16.481856    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.097646    2.951127   18.594869    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.766868    0.676227   18.616185    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.111559    1.368689   20.705295    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.382728    3.693379   20.683785    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.126636    4.624226   10.068415    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.445536    5.342356   12.149041    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.754216    6.070356   14.316626    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.109008    4.506503   16.417274    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.387450    5.224440   18.541987    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.703201    5.950683   20.709840    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.933453    2.116946   22.567745    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.195805    4.160620    8.145136    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.256989    5.491951   22.573688    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.295323    0.423686    5.611216    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.066947    6.358478    3.301531    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.665522    0.759229   26.458783    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.021520    5.305417   25.103015    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.415657    1.446891    5.391763    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.542137    4.010203    3.463866    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.697296    1.739578   26.898234    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.367364    2.485037   22.658374    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.140586    3.144768    8.175046    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.146242    0.441817    8.132692    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.804818    4.386641   25.267496    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.781757    3.252882   25.585490    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.242864    2.821395    4.447871    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.797954    5.097769    4.230142    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.683878    0.571435   26.349118    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:04:23 -4737.919540  -2.09
iter:   2 07:05:12 -4737.650622  -3.13  -2.44
iter:   3 07:05:59 -4737.642021c -4.08  -2.69
iter:   4 07:06:46 -4737.694456c -3.91  -2.74
iter:   5 07:07:34 -4737.611242c -3.64  -2.67
iter:   6 07:08:22 -4737.596956c -4.23  -3.05
iter:   7 07:09:09 -4737.598730c -4.53  -3.22
iter:   8 07:09:57 -4737.595658c -4.91  -3.36
iter:   9 07:10:44 -4737.594654c -5.42  -3.65
iter:  10 07:11:32 -4737.594167c -5.38  -3.74
iter:  11 07:12:20 -4737.594377c -6.02  -3.83
iter:  12 07:13:08 -4737.594079c -6.11  -3.83
iter:  13 07:13:56 -4737.594029c -6.55  -4.13c
iter:  14 07:14:44 -4737.594002c -6.74  -4.32c
iter:  15 07:15:32 -4737.594003c -7.52c -4.42c

Converged after 15 iterations.

Dipole moment: (-26.445756, -30.406724, 0.006583) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +504.810723
Potential:     -534.396985
External:        +0.000000
XC:            -4707.132423
Entropy (-ST):   -0.546214
Local:           -0.602210
--------------------------
Free energy:   -4737.867109
Extrapolated:  -4737.594003

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.66813    1.38667
  0   359      1.73421    1.07732
  0   360      1.79479    0.77835
  0   361      1.96013    0.21736

  1   358      1.20560    1.99137
  1   359      1.24956    1.98663
  1   360      1.53897    1.78323
  1   361      1.75497    0.97368


Fermi level: 1.74971

No gap

Forces in eV/Ang:
  0 Cu   -0.03015   -0.02739    0.00987
  1 Cu    0.00938    0.01064   -0.01028
  2 Cu    0.03216   -0.01994    0.00115
  3 Cu    0.00423    0.02037   -0.01187
  4 Cu   -0.03013   -0.01795   -0.01831
  5 Cu    0.00995   -0.00452    0.00978
  6 Cu    0.02247   -0.01061   -0.03107
  7 Cu   -0.01493    0.00461   -0.04383
  8 Cu    0.00663   -0.01562   -0.04180
  9 Cu   -0.01214    0.00096   -0.01014
 10 Cu    0.01985    0.03873    0.01409
 11 Cu   -0.01937    0.00077    0.00114
 12 Cu   -0.01413   -0.01000    0.00181
 13 Cu    0.00540   -0.01754    0.05554
 14 Cu   -0.02678   -0.00363   -0.02779
 15 Cu   -0.01188   -0.01069    0.04154
 16 Cu   -0.00593    0.00381    0.03485
 17 Cu   -0.00878   -0.03173   -0.01098
 18 Cu    0.01309   -0.00068   -0.00083
 19 Cu    0.03599   -0.01791    0.08817
 20 Cu    0.10355   -0.00242    0.02406
 21 Cu   -0.00780   -0.04933   -0.01058
 22 Cu    0.00764    0.03595   -0.04151
 23 Cu   -0.02820    0.00026   -0.06769
 24 Cu   -0.00566    0.00318   -0.02277
 25 Cu    0.00909   -0.01458    0.00782
 26 Cu    0.04484   -0.02541   -0.01902
 27 Cu    0.00487   -0.01464   -0.02569
 28 Cu   -0.04791    0.02391    0.00185
 29 Cu   -0.01125   -0.00771   -0.00768
 30 Cu    0.03933    0.00574    0.02125
 31 Cu    0.00948    0.02016    0.03671
 32 Cu    0.00601    0.00118   -0.06240
 33 Cu   -0.01538   -0.01018    0.09959
 34 Cu    0.03546    0.07384    0.02598
 35 Cu   -0.01431   -0.00788   -0.01074
 36 Cu   -0.02789   -0.00692    0.00012
 37 Cu    0.00221   -0.06559    0.01007
 38 Cu   -0.04920   -0.00914   -0.05231
 39 Cu    0.02013   -0.02792   -0.02490
 40 Cu    0.01134    0.00138   -0.04675
 41 Cu   -0.03816    0.00521   -0.04064
 42 Cu   -0.07798   -0.01352    0.01353
 43 Cu    0.00684    0.00530   -0.03666
 44 Cu   -0.01311    0.05197    0.00459
 45 Cu   -0.01766    0.04885   -0.07245
 46 Cu   -0.00161    0.04578   -0.01323
 47 Cu    0.00333   -0.01681    0.06328
 48 Cu   -0.01225    0.01779    0.01356
 49 Cu   -0.00473    0.00858   -0.00556
 50 Cu   -0.02866   -0.01131    0.00230
 51 Cu   -0.01089   -0.00142    0.05090
 52 Cu    0.02434   -0.02492    0.06915
 53 Cu    0.00635    0.00897    0.02397
 54 Cl    0.03262    0.05909   -0.05529
 55 Cl    0.00948   -0.00576   -0.03663
 56 Cl   -0.07039   -0.03371    0.07464
 57 Cl   -0.12336    0.04520   -0.01537
 58 Cl   -0.02650   -0.04351    0.00296
 59 Cl    0.13306    0.01962   -0.01364
 60 Cl   -0.14611    0.11408   -0.04630
 61 Cl    0.07548   -0.03598    0.00528
 62 Cl    0.05867    0.00523    0.01533
 63 Cl   -0.03994    0.00293    0.15339
 64 Cl   -0.00024   -0.04467   -0.05050
 65 Cl    0.01785    0.01475    0.01486
 66 Cl   -0.00051   -0.02494   -0.02217
 67 Cl    0.18904   -0.07589    0.02521
 68 Cl    0.04573    0.12384   -0.04232
 69 Cl   -0.01668   -0.03720    0.04850
 70 Cl    0.04084    0.02691    0.00387
 71 Cl   -0.10938   -0.04043   -0.01215

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.845277    0.082540   10.058591    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.197199    2.332256    9.994452    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.259695    0.076384   10.129054    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.575561    2.322987   10.067686    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.900018    3.071111   12.152268    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.592086    0.816542   12.171888    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.507223    3.071498   12.156598    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.204027    0.827914   12.179609    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.509032    1.527683   14.333758    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.810358    3.786684   14.321344    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.889906    1.511242   14.315349    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.210738    3.786872   14.300312    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.880626   -0.032703   16.464236    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.176328    2.243135   16.440897    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.272300   -0.032554   16.480654    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.565635    2.238324   16.441327    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.849120    2.965117   18.578005    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.540700    0.709323   18.601962    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.453586    2.954100   18.604422    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.160455    0.700396   18.589839    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.413917    1.410808   20.732217    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.749978    3.714305   20.718586    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.804161    1.376918   20.714794    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.156102    3.713296   20.765155    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.523302    4.632313   10.064772    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.869178    4.636852   10.048441    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.191499    5.342054   12.210380    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.809357    5.339442   12.153084    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.132131    6.049801   14.284355    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.519012    6.060785   14.317371    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.477242    4.505320   16.461322    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.876910    4.509671   16.427422    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.128213    5.204779   18.617806    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.782448    5.200053   18.569318    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.009481    5.938849   20.660450    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.446800    5.931753   20.655090    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.544172    0.089532   10.044625    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.818675    2.342527   10.066293    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.135293    3.083186   12.218769    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.798997    0.826515   12.182007    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.124898    1.517593   14.325654    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.450562    3.790412   14.310908    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.497603   -0.023048   16.437595    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.800827    2.235547   16.482853    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.094370    2.956931   18.594682    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.760879    0.681221   18.607963    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.109864    1.375149   20.700007    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.381409    3.697161   20.679351    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.124087    4.621259   10.059570    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.444077    5.340474   12.145156    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.748808    6.069342   14.318920    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.104301    4.503598   16.423887    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.387360    5.228427   18.546624    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.707722    5.954214   20.709620    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.947614    2.136323   22.562027    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.194527    4.153232    8.143096    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.271151    5.495944   22.586725    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.283252    0.422463    5.603573    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.070832    6.350599    3.290081    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.677946    0.765308   26.461391    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.024184    5.334808   25.101858    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.412009    1.449466    5.388364    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.552153    4.001641    3.470579    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.694548    1.775962   26.938392    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.380303    2.473898   22.657308    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.136254    3.141677    8.173194    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.149502    0.432131    8.128410    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.804503    4.379242   25.260293    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.795207    3.277440   25.603487    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.248365    2.816134    4.457897    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.802069    5.101381    4.235184    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.686513    0.547498   26.344463    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:16:46 -4737.669243  -2.91
iter:   2 07:17:33 -4737.658296  -3.90  -2.83
iter:   3 07:18:21 -4737.630897c -4.47  -2.92
iter:   4 07:19:10 -4737.619544c -4.56  -3.02
iter:   5 07:19:58 -4737.619684c -4.60  -3.25
iter:   6 07:20:46 -4737.616817c -4.73  -3.36
iter:   7 07:21:34 -4737.616408c -5.38  -3.61
iter:   8 07:22:21 -4737.616167c -5.58  -3.78
iter:   9 07:23:09 -4737.616015c -5.80  -3.97
iter:  10 07:23:57 -4737.615974c -6.03  -4.03c
iter:  11 07:24:45 -4737.615907c -6.93  -4.10c
iter:  12 07:25:32 -4737.615828c -6.24  -4.33c
iter:  13 07:26:20 -4737.615830c -7.69c -4.58c

Converged after 13 iterations.

Dipole moment: (-24.918085, -30.836981, -0.000348) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +503.689375
Potential:     -533.515651
External:        +0.000000
XC:            -4706.905101
Entropy (-ST):   -0.546418
Local:           -0.611244
--------------------------
Free energy:   -4737.889039
Extrapolated:  -4737.615830

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.66639    1.38459
  0   359      1.73132    1.08062
  0   360      1.79237    0.77926
  0   361      1.95835    0.21650

  1   358      1.20156    1.99152
  1   359      1.24742    1.98662
  1   360      1.53551    1.78561
  1   361      1.75298    0.97254


Fermi level: 1.74748

No gap

Forces in eV/Ang:
  0 Cu   -0.01589   -0.02253    0.00199
  1 Cu    0.00327    0.01159   -0.00690
  2 Cu    0.02733   -0.00725    0.02870
  3 Cu    0.00882    0.00357   -0.00742
  4 Cu   -0.01864   -0.02376   -0.02054
  5 Cu    0.02283    0.00440    0.00755
  6 Cu    0.01322   -0.00580   -0.02710
  7 Cu   -0.00486   -0.01030   -0.03546
  8 Cu   -0.00205   -0.00575   -0.02801
  9 Cu   -0.00826    0.01638   -0.01000
 10 Cu    0.00690    0.03045   -0.00615
 11 Cu   -0.03257   -0.00618    0.00985
 12 Cu   -0.02160   -0.00200   -0.00221
 13 Cu   -0.00635   -0.01447    0.04857
 14 Cu   -0.04114   -0.00016   -0.00589
 15 Cu   -0.00850   -0.00882    0.01322
 16 Cu   -0.01719   -0.01166    0.04852
 17 Cu    0.02419   -0.01661   -0.00395
 18 Cu    0.01909    0.00180   -0.00664
 19 Cu    0.02668    0.00783    0.06131
 20 Cu    0.08511   -0.00721    0.03086
 21 Cu   -0.00810   -0.02792    0.01601
 22 Cu   -0.00315    0.03139   -0.05896
 23 Cu   -0.01538    0.00055   -0.05940
 24 Cu   -0.02848    0.00489   -0.02661
 25 Cu    0.00328   -0.01459    0.01621
 26 Cu    0.04599   -0.02621   -0.02315
 27 Cu    0.01303   -0.01837   -0.02284
 28 Cu   -0.02809    0.02128    0.00169
 29 Cu   -0.02812   -0.00731   -0.01283
 30 Cu    0.02062    0.02128    0.00148
 31 Cu    0.00780    0.00728    0.05079
 32 Cu    0.01512    0.00038   -0.02355
 33 Cu   -0.01294   -0.00479    0.06570
 34 Cu    0.04127    0.06235    0.03221
 35 Cu   -0.00790   -0.00033    0.00252
 36 Cu   -0.02264   -0.01438   -0.01681
 37 Cu   -0.00560   -0.06573    0.01049
 38 Cu   -0.03389   -0.00273   -0.04320
 39 Cu   -0.00714   -0.01091   -0.04353
 40 Cu   -0.00461   -0.01739   -0.05461
 41 Cu   -0.02450    0.00498   -0.01934
 42 Cu   -0.05071   -0.02392    0.01333
 43 Cu    0.01562    0.01264   -0.05229
 44 Cu   -0.00645    0.03444   -0.00808
 45 Cu   -0.00281    0.03142   -0.04047
 46 Cu    0.01051    0.02241   -0.02004
 47 Cu    0.00910   -0.01266    0.07873
 48 Cu    0.00148    0.03378    0.03805
 49 Cu   -0.01777    0.01003    0.00045
 50 Cu   -0.00842   -0.01118   -0.02297
 51 Cu    0.00363    0.00547    0.02609
 52 Cu    0.01493   -0.03342    0.05621
 53 Cu   -0.01669    0.00599    0.02635
 54 Cl    0.01560    0.04487   -0.00598
 55 Cl    0.01814   -0.00342   -0.02472
 56 Cl   -0.07176   -0.01948    0.02592
 57 Cl   -0.02598   -0.01149    0.00431
 58 Cl   -0.02531   -0.04728   -0.00465
 59 Cl    0.04401    0.03371   -0.01950
 60 Cl    0.07351    0.00307   -0.03433
 61 Cl    0.00073    0.01133    0.00079
 62 Cl    0.02726   -0.02213    0.03488
 63 Cl   -0.01802    0.07485    0.07364
 64 Cl    0.01100   -0.03119   -0.03334
 65 Cl    0.02332    0.00547    0.00537
 66 Cl   -0.00463   -0.02870    0.01334
 67 Cl   -0.01988    0.02623    0.00069
 68 Cl    0.03117    0.02440    0.00202
 69 Cl    0.01601   -0.00634    0.02048
 70 Cl    0.03975    0.02632    0.01057
 71 Cl   -0.04277   -0.03396   -0.03199

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.837516    0.078011   10.051107    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.198645    2.324534    9.982975    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.266477    0.055154   10.098196    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.574223    2.327692   10.062240    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.885536    3.069960   12.150309    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.582844    0.806441   12.168631    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.510611    3.052568   12.145833    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.191291    0.835664   12.173460    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.514999    1.512070   14.319708    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.803911    3.767902   14.320816    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.899516    1.519775   14.336053    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.220213    3.789654   14.293638    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.875405   -0.043266   16.484884    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.181141    2.236644   16.450654    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.273234   -0.041505   16.447542    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.558899    2.237629   16.462629    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.844027    2.971781   18.562974    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.501966    0.706886   18.593228    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.434952    2.951212   18.607216    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.145121    0.680014   18.629494    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.429512    1.417808   20.740175    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.740631    3.716639   20.689196    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.799330    1.377264   20.718827    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.133845    3.713588   20.742683    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.539181    4.613985   10.059548    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.873106    4.631942   10.036305    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.191477    5.331057   12.208269    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.804411    5.335121   12.141651    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.106617    6.044062   14.280268    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.528127    6.056832   14.317411    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.490861    4.487780   16.479806    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.865713    4.513975   16.405943    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.110738    5.213842   18.575107    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.777633    5.204058   18.613277    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.016748    5.946322   20.716337    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.433882    5.932627   20.635874    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.534594    0.086687   10.064045    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.824862    2.318014   10.063424    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.114891    3.074935   12.199146    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.822468    0.797787   12.190246    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.142716    1.526154   14.328362    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.430648    3.791154   14.293202    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.460832   -0.024609   16.438839    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.792025    2.217891   16.486527    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.082294    2.978324   18.593991    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.738804    0.699628   18.577656    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.103616    1.398961   20.680514    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.376544    3.711103   20.663009    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.114692    4.610321   10.026968    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.438700    5.333535   12.130833    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.728874    6.065601   14.327376    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.086950    4.492890   16.448264    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.387028    5.243123   18.563713    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.724386    5.967231   20.708808    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.999812    2.207744   22.540950    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.189814    4.125999    8.135576    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.323354    5.510662   22.634782    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.238759    0.417957    5.575400    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.085153    6.321557    3.247877    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.723741    0.787714   26.471005    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.034003    5.443148   25.097593    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.398563    1.458958    5.375832    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.589071    3.970082    3.495325    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.684419    1.910075   27.086416    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.427997    2.432837   22.653379    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.120285    3.130281    8.166370    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.161516    0.396431    8.112626    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.803344    4.351968   25.233746    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.844782    3.367964   25.669824    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.268641    2.796740    4.494854    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.817237    5.114695    4.253768    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.696228    0.459265   26.327306    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:27:34 -4738.177597  -1.78
iter:   2 07:28:22 -4737.976751  -2.86  -2.28
iter:   3 07:29:10 -4737.695637  -3.71  -2.37
iter:   4 07:29:58 -4737.644306c -3.45  -2.50
iter:   5 07:30:46 -4737.621634c -3.34  -2.62
iter:   6 07:31:33 -4737.584958c -4.02  -2.77
iter:   7 07:32:22 -4737.576696c -3.98  -2.91
iter:   8 07:33:10 -4737.568209c -4.59  -3.06
iter:   9 07:33:58 -4737.565587c -4.29  -3.21
iter:  10 07:34:46 -4737.563780c -5.11  -3.39
iter:  11 07:35:33 -4737.562610c -5.16  -3.55
iter:  12 07:36:21 -4737.562363c -5.34  -3.65
iter:  13 07:37:09 -4737.561326c -5.57  -3.62
iter:  14 07:37:57 -4737.561301c -6.62  -3.93
iter:  15 07:38:45 -4737.561300c -6.00  -3.98
iter:  16 07:39:33 -4737.561192c -6.40  -4.13c
iter:  17 07:40:21 -4737.561187c -7.49c -4.38c

Converged after 17 iterations.

Dipole moment: (-20.892907, -32.468080, -0.037560) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +501.000834
Potential:     -531.540003
External:        +0.000000
XC:            -4706.137700
Entropy (-ST):   -0.548339
Local:           -0.610149
--------------------------
Free energy:   -4737.835357
Extrapolated:  -4737.561187

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.65509    1.37262
  0   359      1.71460    1.09366
  0   360      1.77757    0.78262
  0   361      1.94581    0.21352

  1   358      1.18007    1.99212
  1   359      1.23575    1.98630
  1   360      1.51776    1.79251
  1   361      1.73972    0.96836


Fermi level: 1.73339

No gap

Forces in eV/Ang:
  0 Cu    0.03730   -0.00418   -0.03126
  1 Cu   -0.01997    0.01325   -0.00028
  2 Cu    0.00652    0.03016    0.11060
  3 Cu    0.03323   -0.05957   -0.00189
  4 Cu    0.02321   -0.04120   -0.02127
  5 Cu    0.07606    0.03792    0.00086
  6 Cu   -0.03089    0.01005   -0.00483
  7 Cu    0.02535   -0.06230   -0.00074
  8 Cu   -0.03975    0.03052    0.02946
  9 Cu    0.00821    0.06822   -0.00388
 10 Cu   -0.03598    0.00563   -0.06761
 11 Cu   -0.08777   -0.03710    0.04265
 12 Cu   -0.05744    0.02847   -0.01503
 13 Cu   -0.05648   -0.00029    0.01967
 14 Cu   -0.08886    0.01204    0.07489
 15 Cu    0.00313   -0.00486   -0.10348
 16 Cu   -0.05876   -0.06297    0.09604
 17 Cu    0.13813    0.03486    0.01484
 18 Cu    0.03181    0.00572   -0.02908
 19 Cu   -0.00088    0.10556   -0.04468
 20 Cu    0.02080   -0.01909    0.04716
 21 Cu   -0.01231    0.03936    0.13070
 22 Cu   -0.04795    0.02073   -0.10889
 23 Cu    0.02319    0.00206   -0.03259
 24 Cu   -0.11848    0.01002   -0.05043
 25 Cu   -0.01703   -0.01408    0.03883
 26 Cu    0.04305   -0.04111   -0.04125
 27 Cu    0.04208   -0.03400   -0.00595
 28 Cu    0.05495    0.01284    0.00900
 29 Cu   -0.09128   -0.00756   -0.02689
 30 Cu   -0.05433    0.07912   -0.07795
 31 Cu   -0.00244   -0.04659    0.08865
 32 Cu    0.04484   -0.00401    0.11816
 33 Cu   -0.00483    0.02674   -0.08644
 34 Cu    0.06095    0.02110    0.05611
 35 Cu    0.01073    0.03462    0.05880
 36 Cu   -0.00087   -0.04369   -0.08730
 37 Cu   -0.04112   -0.07082   -0.00027
 38 Cu    0.03208    0.02106    0.00343
 39 Cu   -0.11192    0.04824   -0.10621
 40 Cu   -0.06080   -0.08189   -0.07781
 41 Cu    0.02992    0.00692    0.05707
 42 Cu    0.04664   -0.07097    0.00503
 43 Cu    0.05008    0.04396   -0.12298
 44 Cu    0.01832   -0.04020   -0.05668
 45 Cu    0.04507   -0.03686    0.08529
 46 Cu    0.04469   -0.06097   -0.04024
 47 Cu    0.02741   -0.00223    0.12659
 48 Cu    0.05597    0.09711    0.11474
 49 Cu   -0.05487    0.00657    0.03298
 50 Cu    0.05504   -0.02259   -0.11392
 51 Cu    0.06644    0.03504   -0.07659
 52 Cu   -0.01925   -0.06166    0.00677
 53 Cu   -0.10500   -0.00603    0.02212
 54 Cl    0.00066    0.00268    0.12137
 55 Cl    0.02876    0.00016   -0.01629
 56 Cl   -0.10060   -0.00213   -0.16137
 57 Cl    0.28127   -0.18449    0.03672
 58 Cl   -0.06080   -0.06464    0.02002
 59 Cl   -0.25382    0.05445    0.00700
 60 Cl    0.68712   -0.42808    0.01269
 61 Cl   -0.31409    0.20589   -0.05532
 62 Cl   -0.08419   -0.11418    0.10295
 63 Cl    0.05874    0.33525   -0.23469
 64 Cl    0.02080    0.01631   -0.00072
 65 Cl    0.03851   -0.01643   -0.06101
 66 Cl   -0.01993   -0.02607    0.07908
 67 Cl   -0.61722    0.45782    0.00517
 68 Cl   -0.03076   -0.31589    0.26946
 69 Cl    0.10190    0.07314   -0.07644
 70 Cl    0.07408    0.05438   -0.03022
 71 Cl    0.22632   -0.02321   -0.00186

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.843287    0.081379   10.056672    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.197570    2.330276    9.991510    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.261434    0.070941   10.121142    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.575218    2.324194   10.066289    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.896305    3.070816   12.151766    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.589717    0.813952   12.171053    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.508091    3.066644   12.153838    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.200762    0.829901   12.178033    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.510562    1.523680   14.330156    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.808705    3.781868   14.321208    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.892370    1.513430   14.320657    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.213167    3.787586   14.298601    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.879288   -0.035412   16.469530    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.177562    2.241470   16.443399    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.272540   -0.034849   16.472164    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.563908    2.238146   16.446789    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.847814    2.966826   18.574151    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.530769    0.708698   18.599723    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.448808    2.953359   18.605138    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.156523    0.695170   18.600006    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.417916    1.412603   20.734258    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.747581    3.714903   20.711050    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.802922    1.377007   20.715828    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.150396    3.713371   20.759393    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.527373    4.627614   10.063433    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.870185    4.635593   10.045330    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.191494    5.339234   12.209839    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.808089    5.338334   12.150152    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.125589    6.048329   14.283307    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.521349    6.059771   14.317381    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.480734    4.500823   16.466061    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.874039    4.510775   16.421915    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.123732    5.207103   18.606858    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.781213    5.201080   18.580589    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.011344    5.940765   20.674779    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.443488    5.931977   20.650163    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.541716    0.088802   10.049604    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.820261    2.336242   10.065557    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.130062    3.081070   12.213738    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.805015    0.819149   12.184120    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.129467    1.519788   14.326348    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.445457    3.790602   14.306368    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.488175   -0.023448   16.437914    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.798570    2.231020   16.483795    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.091273    2.962416   18.594505    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.755219    0.685940   18.600192    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.108262    1.381254   20.695009    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.380161    3.700736   20.675161    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.121678    4.618454   10.051211    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.442699    5.338695   12.141483    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.743697    6.068382   14.321088    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.099852    4.500853   16.430137    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.387275    5.232195   18.551005    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.711995    5.957552   20.709412    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.960997    2.154635   22.556623    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.193318    4.146250    8.141168    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.284536    5.499718   22.599047    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.271844    0.421308    5.596349    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.074504    6.343153    3.279260    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.689688    0.771052   26.463856    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.026701    5.362586   25.100764    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.408562    1.451900    5.385151    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.561619    3.993549    3.476924    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.691951    1.810348   26.976345    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.392531    2.463370   22.656301    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.132160    3.138755    8.171445    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.152582    0.422978    8.124363    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.804206    4.372249   25.253487    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.807918    3.300650   25.620495    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.253564    2.811161    4.467373    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.805958    5.104795    4.239949    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.689004    0.524875   26.340064    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:41:35 -4737.939837  -2.05
iter:   2 07:42:22 -4737.795353  -3.16  -2.43
iter:   3 07:43:10 -4737.757281c -3.69  -2.57
iter:   4 07:43:57 -4737.653586c -3.73  -2.57
iter:   5 07:44:45 -4737.651376c -3.77  -2.81
iter:   6 07:45:32 -4737.628091c -3.90  -2.91
iter:   7 07:46:20 -4737.627974c -4.77  -3.18
iter:   8 07:47:08 -4737.625042c -4.47  -3.27
iter:   9 07:47:57 -4737.623256c -5.21  -3.53
iter:  10 07:48:45 -4737.623238c -5.23  -3.73
iter:  11 07:49:32 -4737.623174c -5.78  -3.74
iter:  12 07:50:20 -4737.622619c -6.22  -3.84
iter:  13 07:51:07 -4737.622315c -5.88  -4.02c
iter:  14 07:51:54 -4737.622271c -6.44  -4.10c
iter:  15 07:52:42 -4737.622254c -7.17  -4.22c
iter:  16 07:53:29 -4737.622243c -7.48c -4.35c

Converged after 16 iterations.

Dipole moment: (-23.648910, -31.257592, -0.005022) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +503.070240
Potential:     -533.097849
External:        +0.000000
XC:            -4706.722643
Entropy (-ST):   -0.546748
Local:           -0.598618
--------------------------
Free energy:   -4737.895617
Extrapolated:  -4737.622243

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.66507    1.38197
  0   359      1.72873    1.08386
  0   360      1.79021    0.78030
  0   361      1.95684    0.21568

  1   358      1.19783    1.99167
  1   359      1.24589    1.98657
  1   360      1.53240    1.78785
  1   361      1.75115    0.97197


Fermi level: 1.74554

No gap

Forces in eV/Ang:
  0 Cu   -0.00056   -0.01797   -0.00510
  1 Cu   -0.00283    0.01113   -0.00466
  2 Cu    0.02246    0.00265    0.05262
  3 Cu    0.01259   -0.01421   -0.00648
  4 Cu   -0.00746   -0.02794   -0.02057
  5 Cu    0.03602    0.01334    0.00568
  6 Cu    0.00259   -0.00146   -0.02001
  7 Cu    0.00502   -0.02478   -0.02760
  8 Cu   -0.01162    0.00566   -0.01071
  9 Cu   -0.00390    0.03051   -0.00929
 10 Cu   -0.00529    0.02248   -0.02378
 11 Cu   -0.04716   -0.01509    0.01747
 12 Cu   -0.03040    0.00592   -0.00440
 13 Cu   -0.01729   -0.01188    0.04358
 14 Cu   -0.05618    0.00315    0.01859
 15 Cu   -0.00743   -0.00774   -0.01676
 16 Cu   -0.02941   -0.02679    0.06348
 17 Cu    0.05475   -0.00087    0.00302
 18 Cu    0.02586    0.00148   -0.01108
 19 Cu    0.02123    0.03607    0.03196
 20 Cu    0.06886   -0.00729    0.03154
 21 Cu   -0.00724   -0.01273    0.04259
 22 Cu   -0.01227    0.02896   -0.07559
 23 Cu   -0.00488    0.00138   -0.05308
 24 Cu   -0.05289    0.00722   -0.03342
 25 Cu   -0.00091   -0.01421    0.02317
 26 Cu    0.04463   -0.02803   -0.02912
 27 Cu    0.01952   -0.02373   -0.01770
 28 Cu   -0.00613    0.01818    0.00448
 29 Cu   -0.04495   -0.00851   -0.01710
 30 Cu    0.00094    0.03701   -0.01882
 31 Cu    0.00643   -0.00605    0.06210
 32 Cu    0.02565   -0.00198    0.01774
 33 Cu   -0.01125    0.00169    0.02936
 34 Cu    0.04470    0.05144    0.03237
 35 Cu   -0.00220    0.00763    0.01243
 36 Cu   -0.01766   -0.02133   -0.03230
 37 Cu   -0.01390   -0.06555    0.00815
 38 Cu   -0.01653    0.00271   -0.02992
 39 Cu   -0.03516    0.00577   -0.06272
 40 Cu   -0.02194   -0.03427   -0.06260
 41 Cu   -0.01019    0.00444    0.00056
 42 Cu   -0.02388   -0.03564    0.01376
 43 Cu    0.02506    0.02237   -0.06766
 44 Cu   -0.00278    0.01318   -0.01802
 45 Cu    0.01080    0.01684   -0.00520
 46 Cu    0.01724    0.00271   -0.02790
 47 Cu    0.01303   -0.01176    0.08842
 48 Cu    0.01475    0.04894    0.05942
 49 Cu   -0.02628    0.00888    0.00959
 50 Cu    0.01054   -0.01361   -0.04857
 51 Cu    0.01834    0.01248   -0.00095
 52 Cu    0.00268   -0.04157    0.04521
 53 Cu   -0.03789    0.00191    0.01996
 54 Cl    0.01589    0.03613    0.01666
 55 Cl    0.01585   -0.00580   -0.01590
 56 Cl   -0.07619   -0.02537   -0.01622
 57 Cl    0.05296   -0.04612    0.02246
 58 Cl   -0.03057   -0.03692    0.00604
 59 Cl   -0.05893    0.01547   -0.01558
 60 Cl    0.26972   -0.13590   -0.01918
 61 Cl   -0.11197    0.07636   -0.01296
 62 Cl   -0.00851   -0.05349    0.05823
 63 Cl    0.00643    0.15044   -0.03531
 64 Cl    0.00854   -0.00272   -0.02023
 65 Cl    0.02742    0.00463    0.00183
 66 Cl   -0.00933   -0.02163    0.03034
 67 Cl   -0.21126    0.17740    0.00395
 68 Cl    0.00906   -0.06003    0.08247
 69 Cl    0.03728    0.00820    0.00011
 70 Cl    0.04949    0.02934   -0.00527
 71 Cl    0.07356   -0.02222   -0.02152

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.841341    0.079895   10.056143    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.198218    2.331725    9.988458    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.265508    0.068375   10.123682    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.576767    2.326155   10.064980    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.892926    3.068382   12.149838    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.592896    0.814484   12.173214    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.509378    3.064511   12.149581    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.199703    0.830259   12.170712    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.510527    1.522601   14.324441    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.806369    3.784529   14.319591    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.894048    1.520044   14.322462    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.208640    3.787379   14.301077    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.875789   -0.035201   16.472332    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.178554    2.239693   16.452427    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.266613   -0.034495   16.467530    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.562671    2.237555   16.450790    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.845736    2.965454   18.581466    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.532495    0.704699   18.596836    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.453252    2.953609   18.603205    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.161973    0.693875   18.610343    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.434406    1.411514   20.735691    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.748115    3.712641   20.711179    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.805033    1.380457   20.704163    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.148761    3.712766   20.746225    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.526039    4.626326   10.057159    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.872888    4.634422   10.047852    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.198524    5.333980   12.207947    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.809665    5.336442   12.148961    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.118357    6.052430   14.283546    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.517109    6.059931   14.316482    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.485475    4.503591   16.467411    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.874675    4.511489   16.428910    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.126630    5.209318   18.601734    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.781383    5.202595   18.593990    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.016349    5.951562   20.679960    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.441691    5.931647   20.649993    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.538092    0.086385   10.046417    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.821761    2.325914   10.064204    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.123801    3.079737   12.206599    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.805618    0.813641   12.178073    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.130013    1.518751   14.317876    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.438775    3.792835   14.303812    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.478126   -0.026858   16.440527    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.800901    2.232643   16.474441    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.092710    2.968010   18.595342    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.757027    0.690964   18.591477    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.111388    1.383913   20.687980    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.381890    3.698771   20.692398    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.121931    4.622218   10.056149    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.442109    5.340819   12.145035    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.739386    6.066080   14.318647    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.100624    4.502076   16.437653    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.391681    5.228040   18.564839    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.711040    5.957698   20.715850    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.960787    2.161111   22.554968    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.196129    4.145554    8.138914    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.265701    5.489962   22.605927    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.270431    0.421817    5.603173    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.075005    6.341317    3.287782    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.689843    0.774612   26.453231    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.038030    5.351087   25.089080    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.404939    1.455729    5.389737    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.564581    3.994475    3.491129    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.678709    1.813688   26.969779    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.389830    2.461166   22.649097    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.133425    3.145264    8.175346    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.146865    0.421004    8.125097    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.807984    4.384933   25.254636    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.811032    3.298845   25.613306    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.255213    2.811264    4.475672    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.806975    5.103598    4.250084    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.691525    0.523246   26.329573    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:54:43 -4737.827945  -2.88
iter:   2 07:55:31 -4737.686275  -3.45  -2.64
iter:   3 07:56:18 -4737.676126c -4.10  -2.93
iter:   4 07:57:06 -4737.644573c -4.88  -2.95
iter:   5 07:57:54 -4737.642331c -4.35  -3.24
iter:   6 07:58:42 -4737.640725c -5.43  -3.54
iter:   7 07:59:30 -4737.640457c -5.34  -3.63
iter:   8 08:00:17 -4737.640660c -5.77  -3.80
iter:   9 08:01:05 -4737.640303c -5.58  -3.97
iter:  10 08:01:52 -4737.640237c -6.32  -4.07c
iter:  11 08:02:40 -4737.640213c -7.39  -4.20c
iter:  12 08:03:27 -4737.640152c -6.56  -4.28c
iter:  13 08:04:15 -4737.640142c -7.06  -4.55c
iter:  14 08:05:02 -4737.640147c -7.44c -4.66c

Converged after 14 iterations.

Dipole moment: (-22.671557, -30.994024, -0.008589) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +503.540925
Potential:     -533.420768
External:        +0.000000
XC:            -4706.883679
Entropy (-ST):   -0.546409
Local:           -0.603422
--------------------------
Free energy:   -4737.913352
Extrapolated:  -4737.640147

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.66626    1.38718
  0   359      1.73058    1.08661
  0   360      1.79128    0.78667
  0   361      1.95773    0.21862

  1   358      1.19839    1.99182
  1   359      1.24629    1.98683
  1   360      1.53567    1.78620
  1   361      1.75575    0.96101


Fermi level: 1.74795

No gap

Forces in eV/Ang:
  0 Cu   -0.00321   -0.00880   -0.00241
  1 Cu   -0.00475    0.00113   -0.00349
  2 Cu    0.00763    0.00392    0.03985
  3 Cu    0.00926   -0.02406   -0.00517
  4 Cu    0.00299   -0.01000   -0.00749
  5 Cu    0.02601    0.00562   -0.00727
  6 Cu   -0.01207   -0.00130   -0.00947
  7 Cu    0.00750   -0.02386    0.00048
  8 Cu   -0.01670    0.00743    0.00626
  9 Cu   -0.00187    0.02326   -0.00525
 10 Cu   -0.01586   -0.00090   -0.01906
 11 Cu   -0.03155   -0.01550    0.01761
 12 Cu   -0.02676    0.00791   -0.00126
 13 Cu   -0.01970   -0.00296    0.01323
 14 Cu   -0.04236    0.00515    0.01526
 15 Cu   -0.00226   -0.00226   -0.04181
 16 Cu   -0.02268   -0.01997    0.02974
 17 Cu    0.04208    0.01453   -0.00732
 18 Cu    0.01397    0.00459   -0.01516
 19 Cu    0.01080    0.03386   -0.01415
 20 Cu    0.01485    0.00535    0.02586
 21 Cu   -0.00059    0.02834    0.04405
 22 Cu   -0.00766    0.01551   -0.03236
 23 Cu    0.01419   -0.00198   -0.02141
 24 Cu   -0.02416   -0.00240   -0.01477
 25 Cu   -0.01454   -0.00452    0.02183
 26 Cu    0.01655   -0.01947   -0.01527
 27 Cu    0.00491   -0.01258   -0.01618
 28 Cu    0.00429    0.01141    0.00598
 29 Cu   -0.03272    0.00093   -0.01026
 30 Cu   -0.01521    0.02830   -0.01999
 31 Cu   -0.00708   -0.01851    0.03149
 32 Cu    0.01029   -0.00039    0.03837
 33 Cu    0.00602    0.00429   -0.02020
 34 Cu    0.01771    0.00799    0.04200
 35 Cu    0.00143    0.01544    0.03153
 36 Cu    0.00525   -0.02492   -0.03019
 37 Cu   -0.01534   -0.03113   -0.00694
 38 Cu    0.00798    0.00365   -0.00392
 39 Cu   -0.03727    0.00820   -0.04097
 40 Cu   -0.02359   -0.02637   -0.03534
 41 Cu   -0.00173    0.00047    0.02360
 42 Cu    0.01186   -0.02392    0.00571
 43 Cu    0.01140    0.01218   -0.04697
 44 Cu    0.00426   -0.00642   -0.01167
 45 Cu    0.01324   -0.01333    0.01820
 46 Cu    0.01368   -0.01256   -0.01187
 47 Cu    0.00063    0.00089    0.06995
 48 Cu    0.01250    0.02292    0.04166
 49 Cu   -0.01918   -0.00615   -0.00516
 50 Cu    0.01240   -0.00677   -0.03551
 51 Cu    0.01461    0.01475   -0.01751
 52 Cu   -0.00498   -0.01711    0.01772
 53 Cu   -0.01927    0.00675    0.00311
 54 Cl    0.03331    0.02069    0.03295
 55 Cl    0.00911   -0.00607   -0.03152
 56 Cl   -0.04601   -0.01537   -0.01325
 57 Cl   -0.00059   -0.02038    0.01193
 58 Cl   -0.02736   -0.04266   -0.00254
 59 Cl   -0.00723    0.02814   -0.01804
 60 Cl    0.01811    0.01533   -0.04675
 61 Cl   -0.02509    0.02845   -0.00479
 62 Cl    0.01892   -0.02903    0.03970
 63 Cl    0.01447    0.10077    0.02123
 64 Cl    0.02125   -0.00530   -0.03396
 65 Cl    0.02021   -0.00060   -0.01176
 66 Cl   -0.00833   -0.02190    0.01359
 67 Cl    0.02488    0.02297    0.01548
 68 Cl    0.02708   -0.03597    0.04051
 69 Cl    0.02463    0.00065    0.00624
 70 Cl    0.05140    0.03718   -0.00220
 71 Cl   -0.02421   -0.01654   -0.02779

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.839251    0.074018   10.054690    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.196883    2.328683    9.990033    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.268276    0.064513   10.128426    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.577385    2.322032   10.060732    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.889918    3.062422   12.144749    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.597075    0.812569   12.172563    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.508326    3.061082   12.147749    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.199047    0.825141   12.165692    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.508685    1.519421   14.321325    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.805196    3.785342   14.316573    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.893574    1.521089   14.319902    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.201758    3.783112   14.301933    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.868121   -0.037009   16.473378    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.174655    2.235700   16.460113    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.256418   -0.035279   16.466452    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.559993    2.234117   16.448070    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.838123    2.962281   18.588854    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.533080    0.704028   18.594526    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.452356    2.953447   18.600474    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.162093    0.696793   18.618584    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.444274    1.414490   20.746352    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.744467    3.717643   20.711079    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.801564    1.388655   20.696512    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.144003    3.714371   20.734602    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.520248    4.622419   10.050511    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.871469    4.629424   10.048792    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.204851    5.326189   12.201799    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.811759    5.330682   12.144713    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.114034    6.053219   14.282391    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.511143    6.056373   14.312068    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.485910    4.505511   16.464916    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.873180    4.508154   16.435023    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.125572    5.210947   18.599790    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.778123    5.204325   18.602320    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.018245    5.962765   20.686455    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.438365    5.935607   20.650854    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.534854    0.078997   10.042662    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.819402    2.313389   10.064324    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.119833    3.077545   12.198094    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.801780    0.808781   12.169463    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.128559    1.512479   14.306042    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.434581    3.791390   14.300335    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.468685   -0.033400   16.442889    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.801205    2.232144   16.462094    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.087970    2.972406   18.589151    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.753754    0.694693   18.587695    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.111560    1.389347   20.680051    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.378934    3.700563   20.696589    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.120194    4.623202   10.057054    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.439437    5.339248   12.144596    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.737972    6.061239   14.310869    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.100652    4.502382   16.438323    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.389034    5.224513   18.571319    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.708208    5.962371   20.713772    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.975592    2.189652   22.558794    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.199047    4.128950    8.135088    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.281490    5.493562   22.601959    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.256994    0.419954    5.606445    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.085076    6.329470    3.294211    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.690552    0.779154   26.438924    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.060180    5.386025   25.069500    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.393284    1.464571    5.391509    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.578152    3.984846    3.529912    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.682170    1.870788   27.009614    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.412277    2.449662   22.644735    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.129361    3.139963    8.175691    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.147083    0.409427    8.127737    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.811436    4.396885   25.235290    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.827244    3.329034   25.628501    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.267379    2.803178    4.509158    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.815235    5.112268    4.279210    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.688109    0.484847   26.304875    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:06:29 -4737.960151  -2.63
iter:   2 08:07:17 -4737.942515  -3.10  -2.53
iter:   3 08:08:05 -4737.686099c -3.72  -2.54
iter:   4 08:08:55 -4737.666743c -5.12  -2.90
iter:   5 08:09:43 -4737.662247c -4.17  -3.07
iter:   6 08:10:30 -4737.659986c -5.15  -3.35
iter:   7 08:11:17 -4737.660697c -4.77  -3.44
iter:   8 08:12:04 -4737.659751c -6.01  -3.64
iter:   9 08:12:51 -4737.659032c -5.32  -3.83
iter:  10 08:13:38 -4737.659195c -5.89  -4.02c
iter:  11 08:14:27 -4737.658996c -6.71  -4.05c
iter:  12 08:15:15 -4737.658936c -6.38  -4.20c
iter:  13 08:16:02 -4737.658929c -6.83  -4.35c
iter:  14 08:16:50 -4737.658925c -7.80c -4.56c

Converged after 14 iterations.

Dipole moment: (-20.857787, -31.411605, 0.000818) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +503.688636
Potential:     -533.521388
External:        +0.000000
XC:            -4706.945351
Entropy (-ST):   -0.545174
Local:           -0.608236
--------------------------
Free energy:   -4737.931512
Extrapolated:  -4737.658925

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.66967    1.39026
  0   359      1.73459    1.08732
  0   360      1.79602    0.78384
  0   361      1.96088    0.22057

  1   358      1.20219    1.99185
  1   359      1.24972    1.98693
  1   360      1.53913    1.78750
  1   361      1.76213    0.94986


Fermi level: 1.75210

No gap

Forces in eV/Ang:
  0 Cu   -0.00662    0.00058   -0.00288
  1 Cu   -0.00509   -0.00951   -0.01359
  2 Cu   -0.00879   -0.00534    0.01208
  3 Cu   -0.00338   -0.01944   -0.01061
  4 Cu    0.00765    0.01005    0.01644
  5 Cu    0.00611   -0.00369   -0.01423
  6 Cu   -0.01637   -0.00509   -0.00144
  7 Cu    0.00813   -0.01479    0.01511
  8 Cu   -0.01917    0.00712    0.01378
  9 Cu   -0.00679    0.01037   -0.00883
 10 Cu   -0.02084   -0.01849   -0.00490
 11 Cu   -0.00959   -0.01275    0.01595
 12 Cu   -0.01207    0.01008   -0.00472
 13 Cu   -0.01133    0.00261   -0.02018
 14 Cu   -0.02186    0.00366    0.00054
 15 Cu   -0.00699    0.00657   -0.04842
 16 Cu   -0.01167    0.00181   -0.01970
 17 Cu    0.01777    0.01692   -0.01885
 18 Cu    0.01538    0.00898   -0.01426
 19 Cu    0.01409    0.01521   -0.04302
 20 Cu   -0.01703    0.02186    0.01076
 21 Cu    0.01125    0.04045    0.03725
 22 Cu    0.00523   -0.00580    0.00563
 23 Cu    0.02544    0.00161    0.00425
 24 Cu    0.00861   -0.01138   -0.00819
 25 Cu   -0.00950    0.00102    0.00443
 26 Cu   -0.01773   -0.00861    0.00727
 27 Cu   -0.01677    0.00056   -0.00354
 28 Cu    0.00534    0.00549    0.00888
 29 Cu   -0.01327    0.00836    0.00262
 30 Cu   -0.02579    0.01280   -0.01137
 31 Cu   -0.01705   -0.02073    0.00146
 32 Cu    0.00455   -0.00282    0.03917
 33 Cu    0.01910    0.01008   -0.05307
 34 Cu   -0.00354   -0.01685    0.03389
 35 Cu    0.00623    0.02276    0.03184
 36 Cu    0.02521   -0.02056   -0.02834
 37 Cu   -0.00681    0.00964   -0.03128
 38 Cu    0.02400   -0.00813    0.02009
 39 Cu   -0.02573    0.00307   -0.00657
 40 Cu   -0.02523   -0.00457   -0.00869
 41 Cu   -0.00243   -0.00448    0.03351
 42 Cu    0.03800   -0.00088   -0.00995
 43 Cu   -0.00688    0.00741   -0.01577
 44 Cu    0.00925   -0.02709   -0.00194
 45 Cu    0.01404   -0.02364    0.02579
 46 Cu   -0.01060   -0.00893    0.01299
 47 Cu   -0.01078    0.01193    0.06009
 48 Cu    0.00791   -0.02063    0.01145
 49 Cu   -0.00056   -0.02066   -0.00581
 50 Cu   -0.00197   -0.00238   -0.00569
 51 Cu    0.00149    0.00965   -0.02249
 52 Cu   -0.00574    0.00691   -0.00133
 53 Cu    0.00844    0.00809   -0.01381
 54 Cl    0.04131   -0.01196    0.01545
 55 Cl   -0.00244    0.00024   -0.01921
 56 Cl   -0.06247   -0.02199    0.00905
 57 Cl   -0.04569    0.00532    0.01043
 58 Cl   -0.03074   -0.04723   -0.00624
 59 Cl    0.04570    0.03243   -0.01327
 60 Cl   -0.03420    0.04834   -0.06041
 61 Cl    0.04043   -0.00461    0.00702
 62 Cl    0.04881   -0.00417    0.01811
 63 Cl    0.01573    0.06592    0.04881
 64 Cl    0.01453    0.00268   -0.02189
 65 Cl    0.02088    0.00504   -0.00029
 66 Cl   -0.01128   -0.02516   -0.01148
 67 Cl    0.08895   -0.02236    0.02792
 68 Cl    0.02307   -0.01843    0.00814
 69 Cl   -0.00269   -0.01942    0.02229
 70 Cl    0.04463    0.03249    0.00956
 71 Cl   -0.06655    0.00021   -0.02159

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.837457    0.068972   10.053442    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.195737    2.326070    9.991385    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.270653    0.061196   10.132501    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.577916    2.318492   10.057084    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.887336    3.057304   12.140378    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.600663    0.810925   12.172004    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.507422    3.058137   12.146177    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.198484    0.820746   12.161381    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.507104    1.516691   14.318649    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.804189    3.786040   14.313981    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.893168    1.521987   14.317703    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.195847    3.779448   14.302668    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.861536   -0.038561   16.474277    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.171307    2.232270   16.466712    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.247663   -0.035953   16.465527    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.557694    2.231165   16.445735    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.831586    2.959555   18.595199    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.533582    0.703452   18.592542    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.451587    2.953307   18.598129    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.162196    0.699299   18.625660    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.452749    1.417046   20.755507    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.741334    3.721939   20.710994    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.798585    1.395694   20.689941    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.139917    3.715750   20.724620    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.515275    4.619064   10.044802    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.870251    4.625133   10.049600    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.210283    5.319499   12.196518    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.813558    5.325736   12.141065    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.110321    6.053896   14.281398    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.506020    6.053318   14.308278    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.486283    4.507161   16.462773    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.871896    4.505290   16.440273    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.124662    5.212346   18.598120    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.775323    5.205810   18.609474    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.019874    5.972386   20.692033    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.435509    5.939008   20.651593    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.532073    0.072652   10.039437    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.817375    2.302634   10.064428    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.116424    3.075663   12.190791    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.798483    0.804608   12.162069    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.127311    1.507094   14.295880    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.430980    3.790150   14.297350    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.460578   -0.039018   16.444918    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.801466    2.231716   16.451491    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.083900    2.976181   18.583834    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.750943    0.697895   18.584448    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.111708    1.394013   20.673242    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.376396    3.702101   20.700189    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.118703    4.624046   10.057832    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.437142    5.337899   12.144219    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.736758    6.057082   14.304189    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.100677    4.502645   16.438898    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.386762    5.221485   18.576884    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.705776    5.966384   20.711987    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.988307    2.214162   22.562080    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.201553    4.114690    8.131802    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.295049    5.496654   22.598552    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.245455    0.418354    5.609254    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.093725    6.319296    3.299732    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.691160    0.783056   26.426638    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.079201    5.416028   25.052687    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.383276    1.472164    5.393031    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.589806    3.976577    3.563218    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.685142    1.919823   27.043822    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.431552    2.439783   22.640989    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.125870    3.135411    8.175987    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.147271    0.399486    8.130003    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.814399    4.407148   25.218676    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.841166    3.354959   25.641550    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.277828    2.796234    4.537914    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.822329    5.119713    4.304222    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.685175    0.451872   26.283665    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:18:03 -4737.860067  -2.77
iter:   2 08:18:50 -4737.828659  -3.30  -2.61
iter:   3 08:19:38 -4737.685592c -3.91  -2.65
iter:   4 08:20:25 -4737.669814c -5.23  -2.95
iter:   5 08:21:12 -4737.666208c -4.35  -3.14
iter:   6 08:22:00 -4737.664911c -5.31  -3.41
iter:   7 08:22:47 -4737.665310c -5.01  -3.52
iter:   8 08:23:34 -4737.664619c -6.15  -3.73
iter:   9 08:24:21 -4737.664276c -5.51  -3.93
iter:  10 08:25:08 -4737.664427c -6.10  -4.11c
iter:  11 08:25:56 -4737.664260c -6.75  -4.13c
iter:  12 08:26:43 -4737.664211c -6.56  -4.26c
iter:  13 08:27:30 -4737.664209c -6.93  -4.41c
iter:  14 08:28:18 -4737.664205c -7.86c -4.57c

Converged after 14 iterations.

Dipole moment: (-19.507546, -31.754081, 0.006039) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +503.916346
Potential:     -533.700588
External:        +0.000000
XC:            -4706.999328
Entropy (-ST):   -0.544143
Local:           -0.608563
--------------------------
Free energy:   -4737.936277
Extrapolated:  -4737.664205

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.67190    1.39261
  0   359      1.73723    1.08800
  0   360      1.79930    0.78146
  0   361      1.96267    0.22251

  1   358      1.20439    1.99190
  1   359      1.25246    1.98693
  1   360      1.54127    1.78872
  1   361      1.76700    0.93946


Fermi level: 1.75488

No gap

Forces in eV/Ang:
  0 Cu   -0.01053    0.00885   -0.00324
  1 Cu   -0.00505   -0.01792   -0.02236
  2 Cu   -0.02225   -0.01258   -0.01247
  3 Cu   -0.01527   -0.01515   -0.01519
  4 Cu    0.01196    0.02787    0.03576
  5 Cu   -0.01150   -0.01257   -0.02136
  6 Cu   -0.01885   -0.00846    0.00446
  7 Cu    0.00921   -0.00657    0.02722
  8 Cu   -0.01968    0.00691    0.02000
  9 Cu   -0.01216   -0.00082   -0.01214
 10 Cu   -0.02521   -0.03396    0.00714
 11 Cu    0.01072   -0.00891    0.01508
 12 Cu    0.00053    0.01086   -0.00826
 13 Cu   -0.00249    0.00756   -0.04840
 14 Cu   -0.00420    0.00155   -0.01312
 15 Cu   -0.01128    0.01279   -0.05494
 16 Cu   -0.00070    0.02117   -0.06340
 17 Cu   -0.00346    0.01701   -0.02822
 18 Cu    0.01780    0.01311   -0.01314
 19 Cu    0.01895   -0.00147   -0.06902
 20 Cu   -0.04508    0.03750   -0.00104
 21 Cu    0.01976    0.05154    0.03126
 22 Cu    0.01535   -0.02556    0.04468
 23 Cu    0.03836    0.00522    0.03038
 24 Cu    0.03642   -0.01940   -0.00169
 25 Cu   -0.00526    0.00521   -0.00981
 26 Cu   -0.04664    0.00065    0.02641
 27 Cu   -0.03611    0.01117    0.00730
 28 Cu    0.00603    0.00012    0.01077
 29 Cu    0.00253    0.01378    0.01421
 30 Cu   -0.03513   -0.00136   -0.00442
 31 Cu   -0.02353   -0.02146   -0.02475
 32 Cu    0.00051   -0.00413    0.03955
 33 Cu    0.03086    0.01422   -0.08015
 34 Cu   -0.02327   -0.03848    0.02823
 35 Cu    0.01071    0.02724    0.03703
 36 Cu    0.04324   -0.01648   -0.02606
 37 Cu    0.00117    0.04503   -0.05246
 38 Cu    0.03668   -0.01848    0.03896
 39 Cu   -0.01601   -0.00114    0.02397
 40 Cu   -0.02826    0.01323    0.01448
 41 Cu   -0.00340   -0.00833    0.04098
 42 Cu    0.06058    0.02055   -0.02132
 43 Cu   -0.02430    0.00334    0.01103
 44 Cu    0.01006   -0.04354    0.00886
 45 Cu    0.01350   -0.03195    0.03212
 46 Cu   -0.03018   -0.00543    0.03552
 47 Cu   -0.02218    0.02063    0.05457
 48 Cu    0.00442   -0.05909   -0.01440
 49 Cu    0.01528   -0.03347   -0.00698
 50 Cu   -0.01301    0.00232    0.01951
 51 Cu   -0.01206    0.00562   -0.02711
 52 Cu   -0.00787    0.02932   -0.01669
 53 Cu    0.03473    0.00968   -0.02798
 54 Cl    0.05961   -0.03810   -0.00066
 55 Cl   -0.01433    0.00592   -0.01154
 56 Cl   -0.07365   -0.02993    0.03524
 57 Cl   -0.09859    0.03526    0.00534
 58 Cl   -0.03272   -0.04747   -0.00636
 59 Cl    0.09318    0.02493   -0.01359
 60 Cl   -0.08728    0.07995   -0.07825
 61 Cl    0.09439   -0.03613    0.01279
 62 Cl    0.07807    0.01716    0.00116
 63 Cl    0.01392    0.04569    0.06543
 64 Cl    0.01115    0.00922   -0.02079
 65 Cl    0.02010    0.00907    0.01389
 66 Cl   -0.01475   -0.02564   -0.03713
 67 Cl    0.14749   -0.04877    0.04180
 68 Cl    0.02549   -0.00532   -0.00446
 69 Cl   -0.02786   -0.04142    0.03939
 70 Cl    0.04763    0.03306    0.01015
 71 Cl   -0.11648    0.01783   -0.00955

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.836279    0.064506   10.050458    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.194649    2.321023    9.992068    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.270239    0.056072   10.128780    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.576536    2.313005   10.049799    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.885373    3.056794   12.139128    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.600331    0.808906   12.166511    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.504605    3.054653   12.146333    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.197661    0.816566   12.162920    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.503845    1.515524   14.320256    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.802535    3.785669   14.312055    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.889378    1.519267   14.316110    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.192685    3.776955   14.303274    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.856337   -0.039751   16.474281    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.167669    2.229947   16.465832    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.240924   -0.037743   16.462906    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.554334    2.230436   16.438517    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.826344    2.959434   18.593145    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.531217    0.706409   18.589378    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.451053    2.953627   18.596156    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.160589    0.699916   18.626505    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.452048    1.421618   20.762157    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.740918    3.730723   20.713389    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.795990    1.395641   20.690010    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.140659    3.718098   20.721096    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.515040    4.612693   10.040814    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.868524    4.621018   10.044558    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.207264    5.315468   12.192067    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.811056    5.322630   12.136543    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.108669    6.053028   14.281727    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.502822    6.052202   14.304694    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.482378    4.506766   16.461510    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.867330    4.501385   16.440089    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.123568    5.212272   18.599823    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.776390    5.208605   18.610126    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.022112    5.973396   20.708458    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.435547    5.944885   20.655224    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.533621    0.066421   10.034520    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.816129    2.297891   10.058882    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.116780    3.073540   12.187743    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.794328    0.802422   12.157737    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.123545    1.505183   14.290136    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.428313    3.789030   14.298127    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.460581   -0.042027   16.444640    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.799332    2.230011   16.447832    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.081047    2.974981   18.582238    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.748314    0.697460   18.586998    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.107876    1.398970   20.674435    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.375025    3.707282   20.708382    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.118395    4.618683   10.050880    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.434300    5.333008   12.137916    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.734837    6.055563   14.298559    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.098533    4.502139   16.437606    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.382774    5.223123   18.580636    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.709667    5.971623   20.707383    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.004394    2.236239   22.563011    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.203993    4.101491    8.128170    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.302437    5.497905   22.609779    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.230914    0.416633    5.609010    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.100928    6.308084    3.297151    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.695783    0.789723   26.418108    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.096748    5.446529   25.035665    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.376309    1.478889    5.392290    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.605700    3.965321    3.588255    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.690955    1.972075   27.086959    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.449667    2.431906   22.638169    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.125124    3.129404    8.172353    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.149545    0.389813    8.127964    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.818852    4.414961   25.209154    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.858216    3.378955   25.657757    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.286267    2.786935    4.562038    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.829907    5.127605    4.321621    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.680366    0.423294   26.270582    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:29:31 -4737.881810  -2.83
iter:   2 08:30:19 -4737.918136  -3.24  -2.62
iter:   3 08:31:06 -4737.696669c -3.86  -2.59
iter:   4 08:31:53 -4737.685011c -5.03  -3.00
iter:   5 08:32:40 -4737.683686c -4.08  -3.14
iter:   6 08:33:27 -4737.679315c -4.75  -3.33
iter:   7 08:34:15 -4737.679850c -5.19  -3.57
iter:   8 08:35:02 -4737.678784c -5.33  -3.69
iter:   9 08:35:49 -4737.678975c -5.71  -3.87
iter:  10 08:36:36 -4737.678755c -6.36  -4.11c
iter:  11 08:37:24 -4737.678729c -6.40  -4.20c
iter:  12 08:38:11 -4737.678679c -6.30  -4.19c
iter:  13 08:38:59 -4737.678662c -7.78c -4.47c

Converged after 13 iterations.

Dipole moment: (-18.077508, -31.991115, 0.002421) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +503.441325
Potential:     -533.361863
External:        +0.000000
XC:            -4706.878548
Entropy (-ST):   -0.543342
Local:           -0.607905
--------------------------
Free energy:   -4737.950333
Extrapolated:  -4737.678662

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.67462    1.39016
  0   359      1.73934    1.08818
  0   360      1.80355    0.77148
  0   361      1.96520    0.22177

  1   358      1.20532    1.99200
  1   359      1.25586    1.98677
  1   360      1.54255    1.79036
  1   361      1.76967    0.93684


Fermi level: 1.75702

No gap

Forces in eV/Ang:
  0 Cu   -0.00247    0.00854   -0.00718
  1 Cu   -0.00561   -0.01824   -0.02085
  2 Cu   -0.02440   -0.01105   -0.01000
  3 Cu   -0.00843   -0.00877    0.00254
  4 Cu    0.01003    0.01320    0.03106
  5 Cu   -0.02013   -0.01099   -0.01233
  6 Cu   -0.00754   -0.00596   -0.00208
  7 Cu    0.00558   -0.00200    0.01338
  8 Cu   -0.01460    0.00355    0.01315
  9 Cu   -0.01567   -0.00457   -0.00947
 10 Cu   -0.02104   -0.02914    0.00621
 11 Cu    0.01357   -0.00315    0.01091
 12 Cu    0.01414    0.01068   -0.01617
 13 Cu    0.00429    0.00578   -0.04655
 14 Cu    0.01109    0.00193   -0.00968
 15 Cu   -0.01770    0.00615   -0.03542
 16 Cu    0.00720    0.02988   -0.04694
 17 Cu   -0.01154    0.00304   -0.01496
 18 Cu    0.01902    0.01306   -0.00496
 19 Cu    0.02244   -0.00867   -0.05230
 20 Cu   -0.04329    0.03406   -0.01336
 21 Cu    0.01311    0.03950    0.00803
 22 Cu    0.01473   -0.01589    0.03702
 23 Cu    0.02783    0.00783    0.03298
 24 Cu    0.03124   -0.01425    0.00201
 25 Cu    0.00763   -0.00532   -0.01473
 26 Cu   -0.04142    0.00613    0.03320
 27 Cu   -0.02998    0.00711    0.01519
 28 Cu    0.00504   -0.00532    0.00471
 29 Cu    0.00368    0.01036    0.02077
 30 Cu   -0.02964   -0.00416   -0.00109
 31 Cu   -0.01357   -0.00430   -0.02291
 32 Cu    0.00631   -0.00247    0.01892
 33 Cu    0.02266    0.01319   -0.05815
 34 Cu   -0.03008   -0.01831   -0.01753
 35 Cu    0.01456    0.01976    0.01970
 36 Cu    0.03292   -0.00449   -0.01980
 37 Cu    0.00012    0.04648   -0.03528
 38 Cu    0.02440   -0.02267    0.03284
 39 Cu   -0.00402   -0.00143    0.02735
 40 Cu   -0.02594    0.01427    0.02245
 41 Cu   -0.00287   -0.00715    0.02545
 42 Cu    0.04589    0.02842   -0.01898
 43 Cu   -0.02720    0.00733    0.02330
 44 Cu    0.01288   -0.02854    0.01892
 45 Cu    0.01250   -0.02085    0.01993
 46 Cu   -0.01298   -0.00636    0.02032
 47 Cu   -0.01251    0.00921    0.02767
 48 Cu   -0.00030   -0.05506   -0.00323
 49 Cu    0.01457   -0.02431    0.01081
 50 Cu   -0.01974   -0.00225    0.03372
 51 Cu   -0.01956    0.00551   -0.01859
 52 Cu   -0.00331    0.02024   -0.01779
 53 Cu    0.00283   -0.00335    0.00887
 54 Cl    0.05315   -0.05090    0.01496
 55 Cl   -0.01724    0.01229   -0.00139
 56 Cl   -0.05858   -0.02743   -0.00213
 57 Cl   -0.07888    0.02551    0.00350
 58 Cl   -0.02506   -0.03534   -0.01610
 59 Cl    0.06599    0.02568   -0.00500
 60 Cl   -0.06733    0.06835   -0.08131
 61 Cl    0.07520   -0.02514    0.00312
 62 Cl    0.04082   -0.01508    0.02185
 63 Cl    0.00505    0.02984    0.05829
 64 Cl    0.00906    0.01020   -0.01081
 65 Cl    0.02261    0.00740    0.00061
 66 Cl   -0.01682   -0.03150   -0.04196
 67 Cl    0.13580   -0.03582    0.05403
 68 Cl    0.01871   -0.00190   -0.01884
 69 Cl   -0.00540   -0.01669    0.00926
 70 Cl    0.03236    0.01541    0.01481
 71 Cl   -0.08098    0.03274    0.00583

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.834761    0.058755   10.046617    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.193249    2.314525    9.992947    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.269707    0.049475   10.123989    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.574759    2.305940   10.040421    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.882846    3.056137   12.137518    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.599903    0.806305   12.159439    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.500977    3.050167   12.146533    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.196601    0.811184   12.164901    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.499649    1.514021   14.322325    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.800405    3.785191   14.309575    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.884499    1.515765   14.314060    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.188612    3.773744   14.304054    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.849643   -0.041282   16.474286    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.162984    2.226957   16.464699    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.232248   -0.040047   16.459533    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.550009    2.229497   16.429224    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.819595    2.959277   18.590500    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.528172    0.710215   18.585303    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.450365    2.954040   18.593615    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.158519    0.700711   18.627593    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.451145    1.427505   20.770718    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.740382    3.742033   20.716472    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.792649    1.395571   20.690099    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.141615    3.721122   20.716558    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.514738    4.604489   10.035680    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.866300    4.615721   10.038065    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.203377    5.310278   12.186336    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.807834    5.318631   12.130722    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.106543    6.051910   14.282151    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.498704    6.050766   14.300081    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.477350    4.506258   16.459884    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.861452    4.496357   16.439851    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.122160    5.212178   18.602015    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.777764    5.212203   18.610965    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.024994    5.974696   20.729606    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.435595    5.952450   20.659899    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.535614    0.058398   10.028188    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.814523    2.291785   10.051743    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.117237    3.070807   12.183818    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.788978    0.799607   12.152161    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.118696    1.502724   14.282741    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.424880    3.787589   14.299126    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.460585   -0.045901   16.444282    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.796585    2.227816   16.443121    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.077374    2.973437   18.580182    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.744929    0.696899   18.590281    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.102943    1.405351   20.675971    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.373260    3.713952   20.718930    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.117999    4.611778   10.041930    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.430640    5.326711   12.129801    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.732365    6.053608   14.291310    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.095773    4.501488   16.435942    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.377639    5.225233   18.585467    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.714677    5.978368   20.701455    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.025107    2.264664   22.564210    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.207134    4.084497    8.123493    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.311951    5.499516   22.624234    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.212194    0.414419    5.608695    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.110202    6.293649    3.293829    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.701735    0.798308   26.407125    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.119340    5.485799   25.013749    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.367340    1.487547    5.391336    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.626164    3.950828    3.620489    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.698438    2.039349   27.142499    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.472988    2.421765   22.634539    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.124164    3.121670    8.167674    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.152473    0.377360    8.125339    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.824584    4.425019   25.196895    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.880168    3.409851   25.678623    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.297133    2.774962    4.593098    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.839664    5.137766    4.344023    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.674175    0.386501   26.253738    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:40:13 -4738.092861  -2.60
iter:   2 08:41:00 -4738.241662  -2.91  -2.47
iter:   3 08:41:47 -4737.712861  -3.54  -2.41
iter:   4 08:42:35 -4737.698314  -4.90  -2.91
iter:   5 08:43:22 -4737.695184c -3.91  -3.03
iter:   6 08:44:22 -4737.689356c -4.80  -3.22
iter:   7 08:45:09 -4737.689979c -4.77  -3.40
iter:   8 08:45:57 -4737.688414c -5.43  -3.60
iter:   9 08:46:45 -4737.688712c -5.22  -3.72
iter:  10 08:47:35 -4737.688367c -6.26  -3.99
iter:  11 08:48:23 -4737.688256c -6.48  -4.08c
iter:  12 08:49:11 -4737.688194c -5.75  -4.12c
iter:  13 08:49:58 -4737.688148c -7.26  -4.33c
iter:  14 08:50:48 -4737.688106c -6.49  -4.43c
iter:  15 08:51:35 -4737.688118c -7.37  -4.59c
iter:  16 08:52:24 -4737.688135c -7.33  -4.78c
iter:  17 08:53:16 -4737.688135c -8.05c -4.82c

Converged after 17 iterations.

Dipole moment: (-16.426398, -32.196639, -0.003082) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +502.255825
Potential:     -532.392329
External:        +0.000000
XC:            -4706.662789
Entropy (-ST):   -0.542235
Local:           -0.617725
--------------------------
Free energy:   -4737.959253
Extrapolated:  -4737.688135

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.67534    1.38746
  0   359      1.73962    1.08721
  0   360      1.80707    0.75527
  0   361      1.96605    0.22026

  1   358      1.20362    1.99214
  1   359      1.25792    1.98651
  1   360      1.54145    1.79256
  1   361      1.77078    0.93176


Fermi level: 1.75711

No gap

Forces in eV/Ang:
  0 Cu    0.00579    0.00623   -0.00898
  1 Cu   -0.00586   -0.02395   -0.01700
  2 Cu   -0.02446   -0.01123   -0.01031
  3 Cu    0.00278   -0.00683    0.02268
  4 Cu    0.00683   -0.00854    0.02347
  5 Cu   -0.02901   -0.01379   -0.00348
  6 Cu    0.00680   -0.00311   -0.01063
  7 Cu   -0.00192   -0.00024   -0.00806
  8 Cu   -0.00982   -0.00162   -0.00834
  9 Cu   -0.02058   -0.00601   -0.01739
 10 Cu   -0.01664   -0.02768   -0.00773
 11 Cu    0.01813    0.00495   -0.00438
 12 Cu    0.02815    0.00765   -0.02057
 13 Cu    0.01019    0.00287   -0.03624
 14 Cu    0.03203    0.00075   -0.00210
 15 Cu   -0.02559   -0.00444   -0.00461
 16 Cu    0.01600    0.03812   -0.02713
 17 Cu   -0.01982   -0.01328    0.00059
 18 Cu    0.01764    0.01454    0.00263
 19 Cu    0.02250   -0.01541   -0.03317
 20 Cu   -0.04222    0.03027   -0.02637
 21 Cu    0.00277    0.02579   -0.02157
 22 Cu    0.01440    0.00003    0.02509
 23 Cu    0.01110    0.01193    0.03534
 24 Cu    0.02645   -0.00632    0.00672
 25 Cu    0.02255   -0.01791   -0.02057
 26 Cu   -0.03155    0.01406    0.03665
 27 Cu   -0.02370    0.00298    0.02487
 28 Cu   -0.00106   -0.01304   -0.01427
 29 Cu    0.00701    0.00447    0.01654
 30 Cu   -0.02144   -0.00524    0.00689
 31 Cu   -0.00162    0.01622   -0.01477
 32 Cu    0.01498   -0.00215   -0.00780
 33 Cu    0.00982    0.01277   -0.03343
 34 Cu   -0.03704    0.01043   -0.07153
 35 Cu    0.01842    0.01121   -0.00360
 36 Cu    0.01886    0.00961   -0.01089
 37 Cu   -0.00494    0.04419   -0.01472
 38 Cu    0.00632   -0.02789    0.02247
 39 Cu    0.00989   -0.00429    0.02768
 40 Cu   -0.02332    0.01409    0.01938
 41 Cu   -0.00615   -0.00485   -0.00589
 42 Cu    0.02286    0.03593   -0.01113
 43 Cu   -0.03171    0.01384    0.04225
 44 Cu    0.01707   -0.00792    0.02670
 45 Cu    0.01102   -0.00504    0.00276
 46 Cu    0.00829   -0.00706    0.00088
 47 Cu    0.00337   -0.00428   -0.00444
 48 Cu   -0.00919   -0.04597    0.01013
 49 Cu    0.01127   -0.01130    0.03212
 50 Cu   -0.02854   -0.00886    0.03910
 51 Cu   -0.03185    0.00736   -0.00316
 52 Cu    0.00064    0.00617   -0.01906
 53 Cu   -0.03651   -0.02130    0.05524
 54 Cl    0.05074   -0.07306    0.05144
 55 Cl   -0.02112    0.01700   -0.00448
 56 Cl   -0.04449   -0.02748   -0.03140
 57 Cl   -0.05130    0.01270    0.01020
 58 Cl   -0.01042   -0.01482   -0.02312
 59 Cl    0.02821    0.02748   -0.00079
 60 Cl   -0.04023    0.04716   -0.09120
 61 Cl    0.02829    0.00429   -0.00279
 62 Cl   -0.01331   -0.06481    0.06560
 63 Cl   -0.00114    0.02715    0.03226
 64 Cl    0.01317    0.01879    0.00557
 65 Cl    0.02198    0.00967   -0.02292
 66 Cl   -0.02306   -0.03137   -0.05612
 67 Cl    0.10940   -0.01508    0.06148
 68 Cl    0.01079   -0.01939   -0.01340
 69 Cl    0.03461    0.01912   -0.02167
 70 Cl    0.01952   -0.00225    0.03085
 71 Cl   -0.03536    0.04205    0.01823

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.834549    0.058412   10.044277    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.190057    2.309591    9.984600    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.267521    0.044705   10.127115    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.573598    2.302110   10.042804    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.885185    3.053422   12.142436    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.599541    0.802029   12.158219    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.499114    3.044917   12.141633    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.197068    0.807560   12.164323    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.495715    1.512032   14.321655    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.795419    3.783468   14.304838    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.880268    1.509110   14.313578    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.189026    3.769746   14.305867    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.848833   -0.040024   16.473109    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.161779    2.225766   16.458744    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.229587   -0.040873   16.458960    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.544231    2.228480   16.420618    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.815938    2.963559   18.582820    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.527458    0.712554   18.582203    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.452445    2.956953   18.590663    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.161140    0.703245   18.622592    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.446654    1.438713   20.773763    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.737436    3.750683   20.716765    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.790297    1.398768   20.692079    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.140978    3.722828   20.716640    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.517232    4.599417   10.031702    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.868333    4.611731   10.040312    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.199675    5.306636   12.191979    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.802225    5.316118   12.131174    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.104976    6.049489   14.282006    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.496978    6.049722   14.302820    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.470370    4.506313   16.459629    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.857321    4.493746   16.437583    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.121602    5.211695   18.604315    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.778843    5.214933   18.602494    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.017196    5.978675   20.725129    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.435166    5.958239   20.659691    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.538325    0.054945   10.025660    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.811982    2.292302   10.047085    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.119670    3.063978   12.188438    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.787079    0.795711   12.154497    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.112541    1.500968   14.281923    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.422208    3.784318   14.302686    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.464370   -0.043904   16.441424    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.790737    2.228678   16.442496    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.075565    2.970969   18.578109    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.743337    0.695562   18.592103    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.099239    1.407124   20.671113    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.369437    3.715284   20.719067    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.116585    4.602685   10.046326    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.428679    5.319268   12.132578    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.728464    6.049391   14.293576    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.089840    4.502224   16.431259    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.373762    5.227868   18.580905    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.709828    5.979460   20.702869    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.054617    2.268624   22.571078    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.202679    4.078055    8.120143    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.316129    5.502899   22.611016    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.195451    0.411342    5.605661    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.116384    6.281538    3.277622    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.710121    0.806557   26.411327    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.135820    5.522492   24.993329    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.361707    1.497335    5.386415    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.641425    3.934259    3.641462    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.706539    2.092951   27.193594    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.493789    2.416789   22.636088    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.127745    3.114627    8.165506    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.148641    0.357146    8.115249    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.827375    4.430108   25.198405    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.895031    3.433236   25.701490    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.304477    2.765068    4.605920    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.848403    5.147515    4.356199    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.672847    0.364900   26.248188    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:54:29 -4737.830942  -2.79
iter:   2 08:55:17 -4737.717131  -3.64  -2.66
iter:   3 08:56:05 -4737.715483c -4.76  -3.02
iter:   4 08:56:53 -4737.727875c -4.50  -3.03
iter:   5 08:57:41 -4737.707692c -4.24  -2.97
iter:   6 08:58:28 -4737.704140c -4.74  -3.34
iter:   7 08:59:16 -4737.705339c -4.99  -3.51
iter:   8 09:00:04 -4737.704107c -5.91  -3.72
iter:   9 09:00:52 -4737.703469c -5.26  -3.88
iter:  10 09:01:40 -4737.703422c -6.58  -4.11c
iter:  11 09:02:28 -4737.703385c -6.64  -4.13c
iter:  12 09:03:15 -4737.703388c -6.96  -4.16c
iter:  13 09:04:03 -4737.703347c -6.80  -4.22c
iter:  14 09:04:51 -4737.703341c -7.82c -4.63c

Converged after 14 iterations.

Dipole moment: (-15.615991, -32.859519, 0.008045) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +501.757969
Potential:     -532.019693
External:        +0.000000
XC:            -4706.549773
Entropy (-ST):   -0.541436
Local:           -0.621126
--------------------------
Free energy:   -4737.974059
Extrapolated:  -4737.703341

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.67523    1.38207
  0   359      1.73738    1.09149
  0   360      1.80771    0.74578
  0   361      1.96620    0.21727

  1   358      1.20097    1.99224
  1   359      1.25765    1.98636
  1   360      1.53961    1.79343
  1   361      1.76981    0.92972


Fermi level: 1.75573

No gap

Forces in eV/Ang:
  0 Cu    0.01444   -0.01503   -0.01906
  1 Cu    0.00335   -0.02266   -0.00404
  2 Cu   -0.01449   -0.00651   -0.01756
  3 Cu    0.00426   -0.00439    0.01908
  4 Cu   -0.00452   -0.02215   -0.00016
  5 Cu   -0.02814   -0.01111    0.00470
  6 Cu    0.01183    0.00450   -0.01008
  7 Cu   -0.01026   -0.00574   -0.02403
  8 Cu   -0.00505   -0.00531   -0.01630
  9 Cu   -0.01261   -0.00719   -0.00102
 10 Cu   -0.00976   -0.00827   -0.01577
 11 Cu    0.00243    0.00848   -0.01522
 12 Cu    0.02687    0.00571   -0.02235
 13 Cu   -0.00256    0.00613   -0.01286
 14 Cu    0.03467    0.00437    0.00557
 15 Cu   -0.01778   -0.00599    0.02955
 16 Cu    0.02687    0.01629    0.00362
 17 Cu   -0.01093   -0.01618    0.00860
 18 Cu    0.00171    0.00605    0.01594
 19 Cu    0.00113    0.00066   -0.01383
 20 Cu   -0.01924    0.00623   -0.02739
 21 Cu    0.00775   -0.01354   -0.01716
 22 Cu    0.01268    0.01455    0.00213
 23 Cu   -0.00024    0.02329    0.02369
 24 Cu    0.00202    0.00809    0.01062
 25 Cu    0.01455   -0.02169   -0.02104
 26 Cu   -0.01808    0.01285    0.01198
 27 Cu   -0.00487   -0.00386    0.01427
 28 Cu   -0.00363   -0.01370   -0.01688
 29 Cu   -0.00257    0.00059    0.01009
 30 Cu   -0.00510   -0.00233    0.00272
 31 Cu    0.00263    0.02715   -0.00497
 32 Cu    0.00718    0.00977   -0.01413
 33 Cu   -0.00778    0.00912   -0.00139
 34 Cu   -0.01552    0.02142   -0.08562
 35 Cu    0.00222   -0.00088   -0.01879
 36 Cu   -0.00998    0.00815   -0.01919
 37 Cu    0.00229    0.01771   -0.00230
 38 Cu   -0.01390   -0.01674   -0.00169
 39 Cu    0.00849   -0.00441    0.00683
 40 Cu   -0.01570    0.00259    0.02087
 41 Cu   -0.00313   -0.00618   -0.02293
 42 Cu   -0.00456    0.02179   -0.00396
 43 Cu   -0.01581    0.01274    0.03769
 44 Cu    0.01750    0.01412    0.02299
 45 Cu    0.01249    0.00207   -0.00037
 46 Cu    0.00548   -0.00298    0.01067
 47 Cu    0.00561   -0.00552   -0.02942
 48 Cu    0.00022   -0.01941    0.00039
 49 Cu    0.00802    0.00536    0.01898
 50 Cu   -0.01873   -0.00402    0.03306
 51 Cu   -0.02152    0.00262    0.00668
 52 Cu    0.01036   -0.00723   -0.00821
 53 Cu   -0.01853   -0.00522    0.02674
 54 Cl    0.02998   -0.05875    0.01918
 55 Cl   -0.01424    0.01523    0.01282
 56 Cl   -0.04594   -0.03369    0.01239
 57 Cl   -0.01881   -0.01016    0.01614
 58 Cl   -0.02192   -0.02764   -0.01288
 59 Cl   -0.00085    0.04292    0.00322
 60 Cl    0.06596   -0.01140   -0.09274
 61 Cl    0.00674    0.01919   -0.00722
 62 Cl    0.01287   -0.04089    0.04810
 63 Cl   -0.00851    0.02571    0.02322
 64 Cl    0.01317    0.01647   -0.00411
 65 Cl    0.02021    0.00902   -0.01059
 66 Cl   -0.01533   -0.02773   -0.01021
 67 Cl    0.01139    0.04463    0.05384
 68 Cl    0.00456   -0.04074   -0.01143
 69 Cl    0.01028    0.00093   -0.00811
 70 Cl    0.03121    0.00616    0.02789
 71 Cl   -0.00317    0.04747    0.02425

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.834332    0.058062   10.041888    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.186796    2.304553    9.976076    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.265290    0.039833   10.130307    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.572412    2.298200   10.045237    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.887573    3.050648   12.147459    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.599171    0.797663   12.156973    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.497212    3.039555   12.136629    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.197544    0.803859   12.163732    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.491697    1.510002   14.320972    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.790326    3.781708   14.300001    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.875947    1.502314   14.313087    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.189448    3.765663   14.307719    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.848006   -0.038739   16.471907    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.160549    2.224551   16.452663    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.226869   -0.041717   16.458375    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.538330    2.227441   16.411829    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.812203    2.967933   18.574977    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.526729    0.714943   18.579038    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.454569    2.959928   18.587648    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.163816    0.705832   18.617485    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.442068    1.450159   20.776872    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.734427    3.759517   20.717065    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.787894    1.402032   20.694101    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.140328    3.724570   20.716723    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.519780    4.594237   10.027640    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.870409    4.607655   10.042606    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.195895    5.302918   12.197742    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.796498    5.313551   12.131635    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.103376    6.047016   14.281857    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.495215    6.048656   14.305617    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.463242    4.506370   16.459368    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.853102    4.491080   16.435266    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.121033    5.211201   18.606665    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.779945    5.217720   18.593842    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.009232    5.982739   20.720558    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.434728    5.964151   20.659478    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.541094    0.051419   10.023077    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.809387    2.292830   10.042327    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.122154    3.057005   12.193157    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.785139    0.791732   12.156882    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.106256    1.499174   14.281087    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.419480    3.780978   14.306322    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.468235   -0.041864   16.438505    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.784765    2.229558   16.441858    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.073717    2.968448   18.575991    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.741712    0.694197   18.593965    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.095458    1.408934   20.666153    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.365534    3.716643   20.719206    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.115141    4.593399   10.050815    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.426675    5.311668   12.135413    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.724481    6.045085   14.295891    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.083782    4.502976   16.426477    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.369803    5.230558   18.576246    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.704876    5.980575   20.704312    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.084754    2.272668   22.578091    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.198129    4.071475    8.116722    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.320397    5.506354   22.597517    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.178353    0.408200    5.602562    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.122697    6.269169    3.261071    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.718686    0.814981   26.415618    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.152651    5.559964   24.972476    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.355954    1.507329    5.381390    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.657009    3.917340    3.662880    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.714812    2.147691   27.245773    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.515030    2.411707   22.637670    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.131403    3.107435    8.163291    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.144726    0.336503    8.104945    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.830224    4.435304   25.199947    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.910208    3.457117   25.724841    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.311977    2.754965    4.619014    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.857326    5.157470    4.368634    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.671492    0.342841   26.242522    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:06:05 -4737.846087  -2.78
iter:   2 09:06:53 -4737.726618  -3.58  -2.64
iter:   3 09:07:41 -4737.729084c -4.54  -2.98
iter:   4 09:08:29 -4737.723276c -4.61  -2.96
iter:   5 09:09:17 -4737.711780c -4.27  -3.03
iter:   6 09:10:04 -4737.709527c -4.99  -3.35
iter:   7 09:10:52 -4737.710445c -5.02  -3.50
iter:   8 09:11:40 -4737.709395c -5.98  -3.71
iter:   9 09:12:27 -4737.708883c -5.38  -3.88
iter:  10 09:13:23 -4737.708831c -6.45  -4.10c
iter:  11 09:14:11 -4737.708769c -6.78  -4.14c
iter:  12 09:14:59 -4737.708920c -6.61  -4.23c
iter:  13 09:15:47 -4737.708739c -6.75  -4.13c
iter:  14 09:16:37 -4737.708736c -7.99c -4.60c

Converged after 14 iterations.

Dipole moment: (-14.853977, -33.401217, 0.017466) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +501.178511
Potential:     -531.582934
External:        +0.000000
XC:            -4706.411629
Entropy (-ST):   -0.540708
Local:           -0.622330
--------------------------
Free energy:   -4737.979090
Extrapolated:  -4737.708736

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.67482    1.37623
  0   359      1.73499    1.09455
  0   360      1.80829    0.73481
  0   361      1.96606    0.21413

  1   358      1.19789    1.99234
  1   359      1.25709    1.98619
  1   360      1.53729    1.79443
  1   361      1.76853    0.92725


Fermi level: 1.75395

No gap

Forces in eV/Ang:
  0 Cu    0.02531   -0.03764   -0.02521
  1 Cu    0.01374   -0.02240    0.01257
  2 Cu   -0.00431   -0.00233   -0.01957
  3 Cu    0.00529   -0.00190    0.01851
  4 Cu   -0.01658   -0.03618   -0.02359
  5 Cu   -0.02666   -0.01000    0.01375
  6 Cu    0.01789    0.01276   -0.00754
  7 Cu   -0.01901   -0.01295   -0.04031
  8 Cu    0.00015   -0.00913   -0.03036
  9 Cu   -0.00420   -0.00717    0.01186
 10 Cu   -0.00231    0.01037   -0.02820
 11 Cu   -0.01240    0.01349   -0.03065
 12 Cu    0.02492    0.00331   -0.02291
 13 Cu   -0.01652    0.00939    0.01477
 14 Cu    0.03887    0.00780    0.01439
 15 Cu   -0.00929   -0.00810    0.06825
 16 Cu    0.03782   -0.00578    0.03654
 17 Cu   -0.00052   -0.01817    0.01663
 18 Cu   -0.01660   -0.00294    0.03154
 19 Cu   -0.02143    0.01670    0.00619
 20 Cu    0.00203   -0.01754   -0.03135
 21 Cu    0.01244   -0.05434   -0.01358
 22 Cu    0.01192    0.03105   -0.02145
 23 Cu   -0.01157    0.03344    0.01106
 24 Cu   -0.02266    0.02397    0.01772
 25 Cu    0.00576   -0.02407   -0.01837
 26 Cu   -0.00361    0.01291   -0.01191
 27 Cu    0.01451   -0.01001    0.00455
 28 Cu   -0.00747   -0.01471   -0.02431
 29 Cu   -0.01115   -0.00447   -0.00096
 30 Cu    0.01251    0.00132    0.00017
 31 Cu    0.00702    0.03835    0.00783
 32 Cu   -0.00211    0.02066   -0.02022
 33 Cu   -0.02530    0.00617    0.03186
 34 Cu    0.00675    0.03238   -0.09928
 35 Cu   -0.01397   -0.01433   -0.03461
 36 Cu   -0.04139    0.00616   -0.02351
 37 Cu    0.00983   -0.01015    0.01326
 38 Cu   -0.03553   -0.00403   -0.02578
 39 Cu    0.00656   -0.00547   -0.01369
 40 Cu   -0.00802   -0.00965    0.01924
 41 Cu   -0.00149   -0.00604   -0.04513
 42 Cu   -0.03404    0.00687    0.00584
 43 Cu    0.00114    0.01247    0.03400
 44 Cu    0.01994    0.03748    0.01998
 45 Cu    0.01338    0.00922   -0.00303
 46 Cu    0.00253    0.00388    0.02029
 47 Cu    0.00751   -0.00802   -0.05517
 48 Cu    0.00992    0.00918   -0.00654
 49 Cu    0.00424    0.02370    0.00594
 50 Cu   -0.00847    0.00126    0.02227
 51 Cu   -0.01124   -0.00249    0.01822
 52 Cu    0.02090   -0.02190    0.00311
 53 Cu    0.00269    0.01068   -0.00697
 54 Cl    0.01247   -0.04010   -0.00979
 55 Cl   -0.00868    0.01337    0.02719
 56 Cl   -0.05108   -0.04479    0.06572
 57 Cl    0.00874   -0.02760    0.02216
 58 Cl   -0.03885   -0.03919    0.00601
 59 Cl   -0.02719    0.05135    0.00416
 60 Cl    0.17696   -0.08524   -0.08339
 61 Cl   -0.02567    0.03740   -0.01204
 62 Cl    0.03797   -0.01697    0.02931
 63 Cl   -0.01280    0.03025   -0.00588
 64 Cl    0.01840    0.01200   -0.01674
 65 Cl    0.01879    0.01059    0.00118
 66 Cl   -0.00750   -0.02473    0.03719
 67 Cl   -0.09722    0.12037    0.03805
 68 Cl   -0.00280   -0.07163    0.00669
 69 Cl   -0.01967   -0.02379    0.01024
 70 Cl    0.05105    0.02035    0.01176
 71 Cl    0.02881    0.05300    0.03163

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.835482    0.054103   10.037961    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.187671    2.300086    9.971585    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.264148    0.036354   10.128252    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.573390    2.295675   10.046129    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.886024    3.047423   12.147736    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.596137    0.795178   12.156058    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.497226    3.038414   12.131783    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.195550    0.801291   12.158317    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.488509    1.509729   14.316497    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.786119    3.782862   14.297890    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.872326    1.502090   14.310436    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.186997    3.766306   14.307287    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.849442   -0.036480   16.469300    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.159104    2.225485   16.452645    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.227802   -0.040231   16.456880    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.533938    2.227419   16.413496    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.814930    2.970330   18.576530    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.527834    0.713478   18.577694    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.458335    2.962100   18.588763    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.167781    0.707324   18.616336    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.444318    1.453408   20.773937    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.737780    3.760980   20.719271    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.791341    1.404411   20.689021    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.143142    3.728844   20.714966    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.521145    4.592636   10.025028    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.872462    4.603443   10.040632    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.193519    5.301768   12.198777    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.793865    5.312223   12.131070    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.099504    6.047206   14.279695    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.491500    6.050048   14.306118    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.461715    4.508434   16.459871    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.851170    4.493786   16.437402    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.123851    5.213634   18.606496    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.781623    5.220730   18.595861    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.011130    5.987390   20.719279    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.435471    5.966260   20.660238    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.539506    0.049476   10.015321    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.809841    2.291352   10.037223    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.119171    3.053157   12.191265    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.784016    0.788757   12.154013    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.100880    1.499360   14.279672    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.414990    3.780994   14.304626    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.466860   -0.039644   16.438474    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.782214    2.233093   16.443201    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.078451    2.971228   18.581694    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.745755    0.694407   18.593323    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.096524    1.409583   20.667301    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.367077    3.717022   20.731592    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.116167    4.590062   10.054223    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.425789    5.310374   12.135834    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.719017    6.043835   14.298739    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.080267    4.505162   16.429435    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.373094    5.229024   18.582314    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.704446    5.981512   20.709312    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.095585    2.266570   22.581467    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.199082    4.072932    8.112889    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.295584    5.491561   22.613240    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.172118    0.406135    5.612220    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.123414    6.260790    3.264466    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.718450    0.827146   26.404851    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.167313    5.555536   24.942343    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.355246    1.513401    5.386036    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.668310    3.913891    3.683007    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.706015    2.154811   27.250234    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.518110    2.413498   22.629434    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.139747    3.110304    8.160923    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.137402    0.328580    8.101047    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.844183    4.447723   25.211108    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.918250    3.447799   25.716783    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.311803    2.752959    4.627032    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.861090    5.160625    4.380373    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.665283    0.351922   26.236774    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:17:53 -4737.787646  -3.13
iter:   2 09:18:43 -4737.741987  -3.88  -2.82
iter:   3 09:19:32 -4737.738699c -4.53  -3.04
iter:   4 09:20:22 -4737.726991c -5.07  -3.05
iter:   5 09:21:12 -4737.723723c -4.45  -3.25
iter:   6 09:22:01 -4737.722546c -5.10  -3.54
iter:   7 09:22:51 -4737.723880c -5.05  -3.68
iter:   8 09:23:41 -4737.722855c -6.17  -3.84
iter:   9 09:24:30 -4737.722203c -5.24  -3.96
iter:  10 09:25:26 -4737.722177c -6.56  -4.19c
iter:  11 09:26:19 -4737.722154c -6.90  -4.20c
iter:  12 09:27:08 -4737.722083c -6.48  -4.37c
iter:  13 09:27:58 -4737.722080c -7.62c -4.60c

Converged after 13 iterations.

Dipole moment: (-14.346272, -33.365672, 0.008366) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +500.994891
Potential:     -531.427884
External:        +0.000000
XC:            -4706.400157
Entropy (-ST):   -0.540586
Local:           -0.618637
--------------------------
Free energy:   -4737.992373
Extrapolated:  -4737.722080

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.67267    1.37659
  0   359      1.73211    1.09856
  0   360      1.80642    0.73392
  0   361      1.96399    0.21415

  1   358      1.19506    1.99240
  1   359      1.25353    1.98639
  1   360      1.53512    1.79462
  1   361      1.76652    0.92695


Fermi level: 1.75189

No gap

Forces in eV/Ang:
  0 Cu    0.00521   -0.03336   -0.00602
  1 Cu    0.01191   -0.00736    0.01969
  2 Cu   -0.00224    0.00242   -0.01469
  3 Cu    0.00110   -0.00640    0.01284
  4 Cu   -0.01194   -0.02783   -0.02993
  5 Cu   -0.01846   -0.01312    0.00727
  6 Cu    0.00555    0.00861    0.00067
  7 Cu   -0.01572   -0.00949   -0.03159
  8 Cu   -0.00125   -0.00445   -0.01763
  9 Cu    0.00130   -0.01091    0.02311
 10 Cu   -0.00036    0.01674   -0.01611
 11 Cu   -0.01566    0.00813   -0.02700
 12 Cu    0.01506    0.00047   -0.01491
 13 Cu   -0.01942    0.01693    0.00989
 14 Cu    0.02580    0.00901    0.01719
 15 Cu    0.00603    0.00390    0.05686
 16 Cu    0.02922   -0.01123    0.03052
 17 Cu    0.00719   -0.00102    0.01799
 18 Cu   -0.01927   -0.00305    0.02258
 19 Cu   -0.02621    0.01186   -0.00189
 20 Cu    0.01051   -0.02513   -0.02444
 21 Cu    0.00590   -0.05518   -0.00589
 22 Cu   -0.00536    0.01988   -0.02880
 23 Cu   -0.00922    0.03829    0.00932
 24 Cu   -0.03146    0.01848    0.01962
 25 Cu   -0.00184   -0.01631   -0.00698
 26 Cu   -0.00259    0.00713   -0.01816
 27 Cu    0.01538   -0.00848    0.00383
 28 Cu   -0.00419   -0.01527   -0.01662
 29 Cu   -0.01043   -0.00892   -0.00421
 30 Cu    0.01318    0.00036   -0.00267
 31 Cu    0.00191    0.02622    0.00010
 32 Cu   -0.01145    0.01724   -0.01633
 33 Cu   -0.02288    0.00196    0.01992
 34 Cu    0.01991    0.02056   -0.07413
 35 Cu   -0.01222   -0.01589   -0.03064
 36 Cu   -0.02592   -0.00276   -0.00302
 37 Cu    0.01459   -0.01499    0.01432
 38 Cu   -0.03055    0.00525   -0.01815
 39 Cu   -0.00377   -0.00477   -0.01856
 40 Cu   -0.00140   -0.01030    0.02728
 41 Cu    0.00220   -0.01045   -0.02606
 42 Cu   -0.02802    0.00117    0.01003
 43 Cu    0.00568    0.00217    0.02563
 44 Cu    0.01146    0.03037    0.00641
 45 Cu    0.00354    0.01010    0.00073
 46 Cu    0.00906   -0.00550    0.00963
 47 Cu    0.01231    0.00240   -0.06201
 48 Cu    0.01099    0.00778   -0.01607
 49 Cu    0.00569    0.02144   -0.00508
 50 Cu    0.00375    0.00666    0.00998
 51 Cu    0.00346   -0.00694    0.00875
 52 Cu    0.01545   -0.00823   -0.00902
 53 Cu   -0.02313    0.00785    0.01690
 54 Cl   -0.01234   -0.02553   -0.01416
 55 Cl   -0.00557    0.00620    0.03570
 56 Cl   -0.01336   -0.02220   -0.00831
 57 Cl    0.00270   -0.02435    0.02202
 58 Cl    0.00576   -0.00304   -0.03477
 59 Cl   -0.10587    0.06917    0.01177
 60 Cl    0.12030   -0.03820   -0.08945
 61 Cl   -0.02396    0.03477   -0.01587
 62 Cl    0.03574   -0.02798    0.03990
 63 Cl   -0.01289    0.05044   -0.00657
 64 Cl    0.02799    0.01586    0.02086
 65 Cl    0.01581    0.00673    0.02119
 66 Cl    0.00152   -0.01932    0.01811
 67 Cl   -0.04929    0.09916    0.04025
 68 Cl    0.00175   -0.06367    0.02175
 69 Cl   -0.00645   -0.01855    0.00273
 70 Cl    0.01792   -0.00874    0.04037
 71 Cl    0.12656    0.01769    0.01315

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.840081    0.038269   10.022256    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.191170    2.282220    9.953622    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.259581    0.022435   10.120033    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.577302    2.285574   10.049696    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.879825    3.034523   12.148841    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.583999    0.785238   12.152397    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.497283    3.033850   12.112401    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.187572    0.791020   12.136656    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.475757    1.508637   14.298600    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.769289    3.787480   14.289443    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.857845    1.501195   14.299833    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.177192    3.768874   14.305558    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.855184   -0.027446   16.458870    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.153325    2.229222   16.452573    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.231536   -0.034286   16.450903    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.516370    2.227330   16.420165    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.825836    2.979918   18.582746    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.532256    0.707617   18.572317    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.473398    2.970787   18.593221    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.183641    0.713292   18.611740    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.453320    1.466406   20.762200    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.751190    3.766830   20.728095    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.805129    1.413928   20.668702    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.154400    3.745942   20.707938    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.526607    4.586229   10.014583    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.880672    4.586592   10.032736    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.184015    5.297169   12.202919    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.783332    5.306911   12.128808    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.084018    6.047966   14.271047    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.476638    6.055616   14.308121    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.455605    4.516693   16.461884    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.843440    4.504611   16.445948    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.135123    5.223365   18.605820    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.788334    5.232771   18.603937    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.018722    6.005994   20.714162    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.438446    5.974694   20.663278    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.533155    0.041704    9.984294    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.811659    2.285439   10.016808    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.107238    3.037768   12.183694    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.779527    0.776855   12.142536    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.079379    1.500105   14.274010    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.397030    3.781058   14.297844    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.461359   -0.030760   16.438349    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.772008    2.247237   16.448575    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.097385    2.982347   18.604504    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.761926    0.695247   18.590756    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.100786    1.412178   20.671894    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.373248    3.718536   20.781137    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.120270    4.576716   10.067856    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.422245    5.305198   12.137518    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.697160    6.038831   14.310133    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.066209    4.513907   16.441268    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.386260    5.222888   18.606586    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.702727    5.985260   20.729310    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.138912    2.242180   22.594969    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.202893    4.078760    8.097556    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.196333    5.432391   22.676130    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.147178    0.397875    5.650852    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.126279    6.227276    3.278043    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.717506    0.875804   26.361782    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.225964    5.537823   24.821811    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.352417    1.537687    5.404618    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.713513    3.900097    3.763515    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.670826    2.183294   27.268078    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.530433    2.420665   22.596487    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.173123    3.121779    8.151451    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.108103    0.296891    8.085455    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.900017    4.497402   25.255750    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.950416    3.410523   25.684554    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.311107    2.744935    4.659105    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.876146    5.173245    4.427329    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.640450    0.388246   26.213781    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:29:14 -4738.496984  -1.95
iter:   2 09:30:04 -4737.818306  -2.83  -2.25
iter:   3 09:31:07 -4737.786062  -4.02  -2.58
iter:   4 09:31:57 -4737.908093c -3.19  -2.63
iter:   5 09:32:45 -4737.744215c -3.74  -2.59
iter:   6 09:33:34 -4737.718982c -3.83  -2.92
iter:   7 09:34:23 -4737.743340c -3.79  -3.09
iter:   8 09:35:12 -4737.725552c -4.92  -3.28
iter:   9 09:36:01 -4737.713615c -4.08  -3.40
iter:  10 09:36:50 -4737.713894c -5.17  -3.70
iter:  11 09:37:39 -4737.713134c -5.57  -3.82
iter:  12 09:38:28 -4737.713379c -6.10  -3.91
iter:  13 09:39:17 -4737.712987c -6.30  -3.87
iter:  14 09:40:06 -4737.712991c -7.40c -4.26c

Converged after 14 iterations.

Dipole moment: (-12.435048, -32.983668, -0.032536) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +500.500979
Potential:     -531.025238
External:        +0.000000
XC:            -4706.299371
Entropy (-ST):   -0.540588
Local:           -0.619067
--------------------------
Free energy:   -4737.983285
Extrapolated:  -4737.712991

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.65927    1.37717
  0   359      1.71627    1.11131
  0   360      1.79387    0.73059
  0   361      1.95003    0.21548

  1   358      1.17961    1.99256
  1   359      1.23521    1.98706
  1   360      1.52160    1.79509
  1   361      1.75321    0.92721


Fermi level: 1.73863

No gap

Forces in eV/Ang:
  0 Cu   -0.07473   -0.01589    0.06275
  1 Cu    0.00606    0.04893    0.03788
  2 Cu    0.00556    0.02174   -0.01168
  3 Cu   -0.01051   -0.02452   -0.01583
  4 Cu    0.00374    0.00710   -0.05355
  5 Cu    0.01388   -0.02083   -0.01526
  6 Cu   -0.04137   -0.00802    0.02944
  7 Cu   -0.00304    0.00412   -0.00003
  8 Cu   -0.00971    0.01224    0.02573
  9 Cu    0.02212   -0.02664    0.05861
 10 Cu    0.00854    0.04271    0.02444
 11 Cu   -0.03218   -0.01142   -0.01582
 12 Cu   -0.02384   -0.00869    0.01524
 13 Cu   -0.02797    0.04718   -0.00929
 14 Cu   -0.02785    0.01105    0.02852
 15 Cu    0.06674    0.05342    0.01357
 16 Cu    0.00429   -0.03529    0.00545
 17 Cu    0.03812    0.06559    0.02763
 18 Cu   -0.02734   -0.00183   -0.00561
 19 Cu   -0.04290   -0.00200   -0.02572
 20 Cu    0.04084   -0.05374    0.00246
 21 Cu   -0.00874   -0.05512    0.02083
 22 Cu   -0.07136   -0.01995   -0.05097
 23 Cu   -0.00559    0.05123    0.00485
 24 Cu   -0.06112   -0.00446    0.01914
 25 Cu   -0.03312    0.01128    0.02929
 26 Cu    0.00000   -0.01592   -0.04176
 27 Cu    0.02143   -0.00277   -0.00179
 28 Cu    0.01222   -0.01468    0.00701
 29 Cu   -0.00920   -0.02580   -0.02341
 30 Cu    0.01348   -0.00399   -0.01369
 31 Cu   -0.01498   -0.01889   -0.02964
 32 Cu   -0.03956    0.00215    0.00128
 33 Cu   -0.01658   -0.02030   -0.01800
 34 Cu    0.07853   -0.03900    0.03454
 35 Cu   -0.00417   -0.02020   -0.01509
 36 Cu    0.03432   -0.03263    0.06405
 37 Cu    0.02641   -0.03484    0.01243
 38 Cu   -0.00966    0.04202    0.01059
 39 Cu   -0.04403    0.00167   -0.03646
 40 Cu    0.02462   -0.01357    0.05022
 41 Cu    0.01913   -0.02597    0.03653
 42 Cu   -0.00221   -0.01889    0.01922
 43 Cu    0.02277   -0.03904   -0.00838
 44 Cu   -0.02622   -0.00008   -0.03976
 45 Cu   -0.03464    0.01971    0.01883
 46 Cu    0.03476   -0.03950   -0.02812
 47 Cu    0.02748    0.04441   -0.07184
 48 Cu    0.01388    0.00736   -0.06147
 49 Cu    0.00936    0.01093   -0.04230
 50 Cu    0.05217    0.02745   -0.04692
 51 Cu    0.06412   -0.02397   -0.02819
 52 Cu   -0.00550    0.04698   -0.04600
 53 Cu   -0.08306    0.00846    0.05097
 54 Cl   -0.08890    0.00590   -0.01394
 55 Cl    0.00971   -0.01481    0.05687
 56 Cl    0.07301    0.02987   -0.23248
 57 Cl   -0.02146   -0.00100    0.00792
 58 Cl    0.15392    0.12120   -0.16883
 59 Cl   -0.41696    0.14641    0.05441
 60 Cl   -0.01612    0.05827   -0.08200
 61 Cl    0.00736    0.00966   -0.02822
 62 Cl   -0.03470   -0.08774    0.08063
 63 Cl   -0.00141    0.10044   -0.05605
 64 Cl    0.04647    0.02855    0.15284
 65 Cl   -0.00329   -0.00849    0.06612
 66 Cl    0.03791    0.00876   -0.04211
 67 Cl    0.04563    0.00502    0.03634
 68 Cl   -0.01980   -0.07020    0.08541
 69 Cl    0.05414    0.03083   -0.05049
 70 Cl   -0.12542   -0.12719    0.17023
 71 Cl    0.48068   -0.10134   -0.03707

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.837276    0.047926   10.031834    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.189036    2.293116    9.964577    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.262366    0.030924   10.125045    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.574916    2.291734   10.047521    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.883605    3.042391   12.148167    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.591401    0.791300   12.154629    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.497248    3.036633   12.124222    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.192437    0.797284   12.149866    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.483534    1.509302   14.309515    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.779553    3.784664   14.294595    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.866677    1.501741   14.306300    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.183172    3.767308   14.306612    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.851682   -0.032956   16.465231    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.156849    2.226943   16.452617    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.229259   -0.037911   16.454548    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.527084    2.227384   16.416098    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.819185    2.974070   18.578955    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.529559    0.711191   18.575596    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.464211    2.965489   18.590502    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.173969    0.709653   18.614543    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.447830    1.458479   20.769358    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.743012    3.763262   20.722714    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.796720    1.408124   20.681094    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.147534    3.735515   20.712224    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.523276    4.590136   10.020953    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.875665    4.596869   10.037552    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.189812    5.299974   12.200393    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.789755    5.310150   12.130188    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.093462    6.047503   14.276321    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.485702    6.052220   14.306899    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.459331    4.511656   16.460656    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.848154    4.498009   16.440736    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.128248    5.217430   18.606232    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.784241    5.225428   18.599012    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.014092    5.994648   20.717283    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.436632    5.969550   20.661424    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.537028    0.046444   10.003216    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.810550    2.289045   10.029259    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.114515    3.047153   12.188311    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.782265    0.784114   12.149535    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.092492    1.499651   14.277463    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.407983    3.781019   14.301980    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.464714   -0.036178   16.438425    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.778232    2.238611   16.445298    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.085837    2.975566   18.590593    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.752064    0.694735   18.592322    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.098187    1.410595   20.669093    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.369484    3.717612   20.750922    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.117768    4.584855   10.059542    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.424406    5.308355   12.136491    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.710489    6.041882   14.303184    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.074783    4.508574   16.434051    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.378231    5.226630   18.591783    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.703775    5.982974   20.717113    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.112489    2.257055   22.586735    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.200569    4.075206    8.106907    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.256863    5.468477   22.637776    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.162388    0.402912    5.627292    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.124531    6.247715    3.269763    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.718082    0.846129   26.388048    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.190195    5.548625   24.895319    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.354143    1.522876    5.393285    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.685945    3.908510    3.714416    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.692287    2.165923   27.257196    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.522918    2.416294   22.616580    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.152768    3.114781    8.157228    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.125972    0.316217    8.094964    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.865966    4.467105   25.228524    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.930799    3.433256   25.704210    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.311531    2.749829    4.639545    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.866964    5.165549    4.398692    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.655595    0.366093   26.227803    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:41:21 -4738.081370  -2.36
iter:   2 09:42:10 -4737.770510  -3.17  -2.44
iter:   3 09:42:58 -4737.758388c -4.42  -2.79
iter:   4 09:43:47 -4737.851949c -3.67  -2.84
iter:   5 09:44:35 -4737.741865c -3.93  -2.70
iter:   6 09:45:24 -4737.732684c -4.22  -3.15
iter:   7 09:46:13 -4737.740881c -4.22  -3.27
iter:   8 09:47:01 -4737.735511c -5.59  -3.46
iter:   9 09:47:50 -4737.730432c -4.38  -3.57
iter:  10 09:48:39 -4737.730176c -5.88  -3.87
iter:  11 09:49:27 -4737.730219c -6.51  -3.98
iter:  12 09:50:15 -4737.730026c -6.21  -4.04c
iter:  13 09:51:03 -4737.730020c -6.55  -4.09c
iter:  14 09:51:50 -4737.730017c -7.51c -4.32c

Converged after 14 iterations.

Dipole moment: (-13.580671, -33.259567, -0.008375) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +500.706667
Potential:     -531.149456
External:        +0.000000
XC:            -4706.380087
Entropy (-ST):   -0.540460
Local:           -0.636912
--------------------------
Free energy:   -4738.000247
Extrapolated:  -4737.730017

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.66627    1.37760
  0   359      1.72488    1.10383
  0   360      1.80035    0.73344
  0   361      1.95762    0.21452

  1   358      1.18807    1.99246
  1   359      1.24540    1.98666
  1   360      1.52887    1.79476
  1   361      1.76054    0.92605


Fermi level: 1.74572

No gap

Forces in eV/Ang:
  0 Cu   -0.02567   -0.02882    0.01745
  1 Cu    0.01064    0.01047    0.01934
  2 Cu    0.00243    0.00867   -0.01936
  3 Cu   -0.00433   -0.01603   -0.00084
  4 Cu   -0.00732   -0.01691   -0.04105
  5 Cu   -0.00779   -0.02088   -0.00301
  6 Cu   -0.01094    0.00326    0.00980
  7 Cu   -0.01402   -0.00915   -0.02372
  8 Cu   -0.00576    0.00115   -0.00237
  9 Cu    0.00609   -0.01392    0.03555
 10 Cu    0.00049    0.02080   -0.00214
 11 Cu   -0.02027    0.00357   -0.02354
 12 Cu   -0.00339   -0.00441   -0.00564
 13 Cu   -0.02168    0.02790    0.00216
 14 Cu    0.00747    0.00919    0.01967
 15 Cu    0.02762    0.01930    0.04120
 16 Cu    0.02107   -0.02135    0.02357
 17 Cu    0.02174    0.02256    0.02062
 18 Cu   -0.02317    0.00173    0.01234
 19 Cu   -0.03630    0.00851   -0.01007
 20 Cu    0.01926   -0.03133   -0.00938
 21 Cu   -0.00097   -0.05454    0.00980
 22 Cu   -0.02725    0.00719   -0.03341
 23 Cu   -0.00691    0.04203    0.01388
 24 Cu   -0.04049    0.01024    0.01667
 25 Cu   -0.01442   -0.00590    0.00298
 26 Cu    0.00082    0.00138   -0.02838
 27 Cu    0.01590   -0.00538    0.00102
 28 Cu   -0.00230   -0.01375   -0.00867
 29 Cu   -0.01020   -0.01527   -0.01203
 30 Cu    0.01364    0.00401   -0.00771
 31 Cu   -0.00264    0.01199   -0.01097
 32 Cu   -0.01589    0.01297   -0.00896
 33 Cu   -0.02602   -0.00312    0.00374
 34 Cu    0.04032    0.00274   -0.03342
 35 Cu   -0.01081   -0.01692   -0.02074
 36 Cu   -0.00424   -0.01405    0.01644
 37 Cu    0.01957   -0.02287    0.00795
 38 Cu   -0.02586    0.01819   -0.01229
 39 Cu   -0.01782   -0.00436   -0.02715
 40 Cu    0.00749   -0.01450    0.03402
 41 Cu    0.00556   -0.01517   -0.00312
 42 Cu   -0.01921   -0.00577    0.00993
 43 Cu    0.01225   -0.01297    0.01135
 44 Cu   -0.00230    0.01710   -0.01220
 45 Cu   -0.00662    0.01520    0.00861
 46 Cu    0.02037   -0.02025   -0.00035
 47 Cu    0.02366    0.01505   -0.05889
 48 Cu    0.00931    0.00717   -0.03464
 49 Cu    0.00415    0.01850   -0.02106
 50 Cu    0.02301    0.01609   -0.01300
 51 Cu    0.02292   -0.01092   -0.00699
 52 Cu    0.00843    0.01265   -0.02378
 53 Cu   -0.04736    0.00760    0.04307
 54 Cl   -0.04903   -0.02443   -0.00947
 55 Cl   -0.00165   -0.00193    0.04978
 56 Cl    0.01700   -0.00309   -0.09214
 57 Cl   -0.01427   -0.00921    0.02375
 58 Cl    0.06762    0.05932   -0.07878
 59 Cl   -0.25790    0.09903    0.02682
 60 Cl    0.05046    0.02023   -0.07414
 61 Cl   -0.03261    0.02612   -0.00908
 62 Cl    0.00060   -0.05470    0.05715
 63 Cl    0.00163    0.04839   -0.03285
 64 Cl    0.04555    0.01757    0.06189
 65 Cl    0.00561   -0.00026    0.04147
 66 Cl    0.01413   -0.00578    0.01389
 67 Cl    0.02850    0.02028    0.01573
 68 Cl   -0.01877   -0.06943    0.04948
 69 Cl    0.01717   -0.00537   -0.00042
 70 Cl   -0.05098   -0.06852    0.10710
 71 Cl    0.27120   -0.02812   -0.02480

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.835953    0.027350   10.024231    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.188908    2.273493    9.959289    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.258937    0.015481   10.121418    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.574402    2.276585   10.048450    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.877663    3.023999   12.144733    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.583311    0.775541   12.151402    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.495264    3.026654   12.114555    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.185781    0.780935   12.133302    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.472435    1.501161   14.297228    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.767564    3.779846   14.289072    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.855472    1.494801   14.295921    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.172406    3.761416   14.301425    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.849447   -0.030989   16.455561    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.145534    2.227142   16.450052    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.225823   -0.036353   16.453263    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.513257    2.224044   16.417116    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.819600    2.979250   18.579263    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.529039    0.712207   18.570517    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.465085    2.972247   18.589377    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.174645    0.718647   18.608644    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.451627    1.475608   20.770439    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.742960    3.770659   20.720057    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.792858    1.425203   20.664197    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.145040    3.756039   20.702720    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.519481    4.580406   10.016372    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.877862    4.577312   10.034775    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.184285    5.289406   12.199270    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.783596    5.298084   12.129208    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.082168    6.040409   14.268651    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.472916    6.046675   14.304979    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.451285    4.514453   16.457546    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.838861    4.501275   16.442730    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.127010    5.226225   18.602072    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.778635    5.236828   18.599451    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.014518    6.017065   20.704702    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.431183    5.981916   20.656449    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.532069    0.031177    9.986220    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.809421    2.274242   10.020053    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.104196    3.031485   12.180857    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.775034    0.768971   12.139030    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.076550    1.490570   14.271689    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.395751    3.771661   14.294280    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.454471   -0.034905   16.437455    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.767570    2.242412   16.443825    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.087156    2.985897   18.589761    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.751975    0.699134   18.590575    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.094089    1.420061   20.662730    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.365747    3.725523   20.752305    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.119418    4.569143   10.066485    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.421014    5.298848   12.137066    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.697820    6.032533   14.305727    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.062567    4.510145   16.433777    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.377678    5.226428   18.595134    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.693922    5.994448   20.723194    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.169028    2.280222   22.590055    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.200328    4.046007    8.108432    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.252930    5.448201   22.634858    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.119470    0.401775    5.653791    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.149509    6.202549    3.288187    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.709959    0.890385   26.341920    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.277083    5.624326   24.776092    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.332650    1.554379    5.407312    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.740169    3.877149    3.847568    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.683942    2.293388   27.344697    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.585215    2.404775   22.602420    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.155576    3.107733    8.157771    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.109567    0.270183    8.087683    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.906391    4.512692   25.213216    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.973870    3.471673   25.720066    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.332577    2.724230    4.730108    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.889217    5.191517    4.496914    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.643166    0.310832   26.164582    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:53:04 -4738.152464  -1.97
iter:   2 09:53:53 -4738.348562  -2.84  -2.37
iter:   3 09:54:41 -4737.836400  -3.49  -2.32
iter:   4 09:55:30 -4737.778524  -3.46  -2.61
iter:   5 09:56:18 -4737.775575c -4.07  -2.86
iter:   6 09:57:06 -4737.758594c -3.84  -2.90
iter:   7 09:57:55 -4737.757392c -4.57  -3.17
iter:   8 09:58:43 -4737.753986c -4.50  -3.32
iter:   9 09:59:32 -4737.754435c -5.29  -3.50
iter:  10 10:00:21 -4737.751910c -5.54  -3.42
iter:  11 10:01:09 -4737.751677c -5.79  -3.72
iter:  12 10:01:58 -4737.751643c -5.49  -3.73
iter:  13 10:02:47 -4737.751473c -6.63  -4.03c
iter:  14 10:03:36 -4737.751355c -5.90  -4.17c
iter:  15 10:04:24 -4737.751347c -6.71  -4.27c
iter:  16 10:05:12 -4737.751300c -7.60c -4.39c

Converged after 16 iterations.

Dipole moment: (-11.202862, -32.831005, -0.029829) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +499.262035
Potential:     -530.051150
External:        +0.000000
XC:            -4706.059689
Entropy (-ST):   -0.539200
Local:           -0.632897
--------------------------
Free energy:   -4738.020900
Extrapolated:  -4737.751300

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.66926    1.37965
  0   359      1.72703    1.11037
  0   360      1.80472    0.72926
  0   361      1.96336    0.21022

  1   358      1.18962    1.99260
  1   359      1.25042    1.98645
  1   360      1.53085    1.79750
  1   361      1.76690    0.91168


Fermi level: 1.74919

No gap

Forces in eV/Ang:
  0 Cu   -0.06134   -0.00210    0.04145
  1 Cu    0.00492    0.02875    0.02547
  2 Cu   -0.00599    0.01373   -0.02786
  3 Cu   -0.00376   -0.02570   -0.01555
  4 Cu   -0.00166    0.01754   -0.03756
  5 Cu    0.00265   -0.00969   -0.01143
  6 Cu   -0.04048   -0.01285    0.02710
  7 Cu   -0.00453    0.01373    0.01066
  8 Cu   -0.01220    0.01065    0.02774
  9 Cu    0.01499   -0.03008    0.05125
 10 Cu    0.00650    0.03066    0.03241
 11 Cu   -0.02250   -0.00945   -0.00765
 12 Cu   -0.02359   -0.00537    0.01492
 13 Cu   -0.00928    0.04442   -0.01561
 14 Cu   -0.02554    0.00927    0.01304
 15 Cu    0.05736    0.05019    0.00674
 16 Cu    0.00332   -0.01126   -0.01033
 17 Cu    0.01479    0.05824    0.01209
 18 Cu   -0.02355    0.00084   -0.00451
 19 Cu   -0.02589   -0.00501   -0.02381
 20 Cu   -0.00467   -0.04214   -0.01175
 21 Cu    0.00063   -0.01626    0.01022
 22 Cu   -0.01677   -0.00126    0.03010
 23 Cu   -0.00221    0.01659    0.02745
 24 Cu   -0.02560   -0.01402    0.02699
 25 Cu   -0.04143    0.01883    0.02711
 26 Cu   -0.01240   -0.01853   -0.03145
 27 Cu    0.01282   -0.00615   -0.00574
 28 Cu    0.01294   -0.00760    0.01218
 29 Cu   -0.00227   -0.01676   -0.01097
 30 Cu    0.00737   -0.01128   -0.00669
 31 Cu   -0.01170   -0.01546   -0.03611
 32 Cu   -0.03819    0.00407   -0.00164
 33 Cu   -0.00363   -0.03173   -0.02115
 34 Cu    0.03663   -0.04569    0.01722
 35 Cu    0.01000   -0.01914   -0.00243
 36 Cu    0.03024   -0.02551    0.04304
 37 Cu    0.01085   -0.02415    0.00702
 38 Cu   -0.00130    0.02892    0.01863
 39 Cu   -0.03029    0.00594   -0.01682
 40 Cu    0.02557   -0.00109    0.04490
 41 Cu    0.01308   -0.01593    0.03683
 42 Cu    0.00703   -0.00644    0.00344
 43 Cu    0.01125   -0.03567   -0.00524
 44 Cu   -0.02232   -0.00600   -0.02615
 45 Cu   -0.02699    0.01944    0.01686
 46 Cu    0.02986   -0.03830   -0.02380
 47 Cu    0.01758    0.02996   -0.06068
 48 Cu    0.00107    0.00587   -0.05803
 49 Cu    0.01037   -0.00678   -0.04006
 50 Cu    0.03216    0.02557   -0.02834
 51 Cu    0.05432   -0.02000   -0.02044
 52 Cu   -0.00237    0.04824   -0.04719
 53 Cu   -0.03002    0.01774    0.01389
 54 Cl   -0.05656   -0.01189    0.01014
 55 Cl    0.00370   -0.00618    0.02300
 56 Cl    0.02582    0.00164   -0.13341
 57 Cl   -0.03606    0.01537    0.01242
 58 Cl   -0.06541   -0.03711    0.02690
 59 Cl    0.15603   -0.00329    0.01158
 60 Cl   -0.00011    0.01416   -0.06198
 61 Cl    0.00511    0.01023   -0.01859
 62 Cl   -0.02383   -0.05903    0.03009
 63 Cl    0.00824    0.07840   -0.15643
 64 Cl    0.04694   -0.00603    0.04616
 65 Cl    0.00751   -0.00168    0.03673
 66 Cl    0.03633    0.00786   -0.02752
 67 Cl    0.00797   -0.00904    0.02278
 68 Cl   -0.04826   -0.15746    0.10862
 69 Cl   -0.01292   -0.01102   -0.02990
 70 Cl    0.06076    0.02021   -0.01271
 71 Cl   -0.10158    0.10909    0.03013

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.833266    0.029055   10.032029    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.190916    2.279696    9.968836    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.257729    0.023199   10.120709    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.573905    2.278151   10.051853    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.879634    3.026446   12.141872    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.582379    0.776851   12.154283    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.494751    3.031447   12.122580    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.186589    0.783942   12.136740    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.474518    1.503969   14.302012    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.772731    3.777273   14.297828    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.858241    1.497465   14.296727    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.173375    3.763156   14.298212    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.853479   -0.030977   16.453005    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.145875    2.233697   16.445845    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.232131   -0.034270   16.461657    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.522903    2.228744   16.423095    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.826591    2.977006   18.579307    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.533550    0.716016   18.575654    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.461573    2.971274   18.590658    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.169872    0.719363   18.598975    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.445295    1.465713   20.760263    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.744176    3.759011   20.718542    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.791217    1.423288   20.667818    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.146109    3.757739   20.713222    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.515418    4.587409   10.028492    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.873619    4.582463   10.040346    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.182962    5.294748   12.198690    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.788006    5.300551   12.134487    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.089463    6.038647   14.270196    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.476477    6.045443   14.305663    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.453746    4.513492   16.455861    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.842773    4.503525   16.439155    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.124136    5.225592   18.604085    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.775978    5.231584   18.590701    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.014677    6.009153   20.684300    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.432375    5.975337   20.653643    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.533917    0.034909    9.993752    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.811663    2.279492   10.027960    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.106089    3.037967   12.187644    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.773975    0.775516   12.141764    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.081165    1.491073   14.283567    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.403814    3.769821   14.297307    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.459918   -0.033140   16.437557    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.771717    2.240238   16.450784    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.087602    2.983978   18.587485    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.752312    0.698324   18.594937    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.097342    1.411967   20.666452    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.368939    3.723709   20.730708    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.122392    4.575044   10.066097    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.425717    5.303622   12.137112    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.706729    6.038033   14.306357    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.070566    4.507858   16.429527    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.379226    5.229161   18.582045    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.689776    5.992418   20.723658    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.140451    2.258950   22.584159    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.199493    4.054120    8.119965    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.259103    5.450408   22.608914    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.134805    0.409182    5.654800    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.143748    6.214260    3.302369    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.702387    0.881252   26.347093    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.263324    5.598010   24.787393    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.339612    1.546466    5.408181    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.722481    3.886404    3.831657    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.683364    2.237689   27.288197    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.572623    2.414663   22.610880    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.150802    3.112263    8.165787    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.112658    0.285278    8.093985    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.903263    4.505289   25.216132    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.950337    3.442840   25.702515    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.322024    2.729588    4.713542    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.880967    5.183813    4.486574    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.645551    0.343986   26.175629    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:06:27 -4737.942567  -2.68
iter:   2 10:07:19 -4737.923775  -3.33  -2.61
iter:   3 10:08:13 -4737.787894c -3.93  -2.65
iter:   4 10:09:01 -4737.770704c -4.94  -2.91
iter:   5 10:09:50 -4737.766870c -3.96  -3.06
iter:   6 10:10:37 -4737.761936c -4.72  -3.32
iter:   7 10:11:27 -4737.765277c -4.60  -3.52
iter:   8 10:12:15 -4737.761598c -4.82  -3.66
iter:   9 10:13:13 -4737.761498c -5.88  -3.87
iter:  10 10:14:01 -4737.761429c -6.58  -3.98
iter:  11 10:14:51 -4737.761548c -6.48  -4.10c
iter:  12 10:15:40 -4737.761374c -6.29  -4.02c
iter:  13 10:16:31 -4737.761339c -7.36  -4.40c
iter:  14 10:17:19 -4737.761303c -6.69  -4.51c
iter:  15 10:18:09 -4737.761304c -7.54c -4.70c

Converged after 15 iterations.

Dipole moment: (-11.371373, -32.875414, -0.011217) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +501.647702
Potential:     -531.879908
External:        +0.000000
XC:            -4706.641861
Entropy (-ST):   -0.539720
Local:           -0.617378
--------------------------
Free energy:   -4738.031164
Extrapolated:  -4737.761304

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.67541    1.38429
  0   359      1.73455    1.10895
  0   360      1.80901    0.74301
  0   361      1.97155    0.20843

  1   358      1.20073    1.99231
  1   359      1.25684    1.98656
  1   360      1.53878    1.79624
  1   361      1.77246    0.92003


Fermi level: 1.75643

No gap

Forces in eV/Ang:
  0 Cu   -0.03301    0.01076    0.01969
  1 Cu   -0.00072    0.01265    0.00936
  2 Cu   -0.00690    0.00053   -0.01433
  3 Cu   -0.00037   -0.01807   -0.01063
  4 Cu   -0.01160    0.01405   -0.01450
  5 Cu   -0.00211    0.00071   -0.00058
  6 Cu   -0.02545   -0.01272    0.02213
  7 Cu   -0.00618    0.01179    0.02081
  8 Cu   -0.00666    0.00243    0.01952
  9 Cu    0.00690   -0.01806    0.02556
 10 Cu    0.00629    0.00939    0.02412
 11 Cu   -0.00889   -0.00313   -0.00310
 12 Cu   -0.02658   -0.00566    0.01639
 13 Cu    0.01132    0.01959   -0.00650
 14 Cu   -0.02309    0.00446   -0.00255
 15 Cu    0.03444    0.02508   -0.00299
 16 Cu   -0.00890    0.01094   -0.00683
 17 Cu   -0.00096    0.02933   -0.00236
 18 Cu   -0.01490    0.00450   -0.00444
 19 Cu   -0.00918   -0.00933   -0.00537
 20 Cu   -0.00442   -0.01603    0.00491
 21 Cu   -0.00091    0.00791    0.00345
 22 Cu    0.01836    0.00423    0.05276
 23 Cu   -0.00119   -0.01054    0.01391
 24 Cu   -0.00483   -0.02404    0.01886
 25 Cu   -0.02347    0.01508    0.01179
 26 Cu    0.00252   -0.01477   -0.02106
 27 Cu    0.00537   -0.01011   -0.00480
 28 Cu    0.00455    0.00308    0.00676
 29 Cu    0.00668   -0.01020   -0.00912
 30 Cu    0.00763   -0.00647   -0.00131
 31 Cu    0.00204   -0.00704   -0.02510
 32 Cu   -0.02261    0.00380    0.00093
 33 Cu   -0.00144   -0.02909   -0.00805
 34 Cu    0.00275   -0.03160    0.02366
 35 Cu    0.01790   -0.01459    0.00192
 36 Cu    0.01060   -0.01169    0.02535
 37 Cu   -0.00335   -0.01508    0.01247
 38 Cu    0.00157    0.01321    0.01366
 39 Cu   -0.00878    0.00747    0.00022
 40 Cu    0.02587    0.00371    0.00970
 41 Cu    0.00231    0.00231    0.01488
 42 Cu   -0.00092    0.00064   -0.00796
 43 Cu    0.00721   -0.02520   -0.01163
 44 Cu   -0.02104   -0.00532   -0.01784
 45 Cu   -0.02427    0.02115    0.00271
 46 Cu    0.02443   -0.01881   -0.02520
 47 Cu    0.00958    0.01146   -0.04190
 48 Cu   -0.02144    0.00622   -0.03306
 49 Cu   -0.00627   -0.01289   -0.01685
 50 Cu    0.00987    0.01516   -0.02342
 51 Cu    0.03001   -0.00802   -0.00664
 52 Cu   -0.00446    0.03361   -0.03020
 53 Cu    0.01347    0.01780   -0.01856
 54 Cl   -0.05418   -0.00822    0.02354
 55 Cl    0.00017   -0.00513    0.00006
 56 Cl   -0.00254   -0.00344   -0.02902
 57 Cl   -0.02095   -0.00656    0.01893
 58 Cl   -0.02691   -0.01558   -0.00088
 59 Cl    0.13281   -0.00191    0.01600
 60 Cl   -0.03852    0.07104   -0.07544
 61 Cl   -0.02285    0.02148   -0.02049
 62 Cl    0.03344   -0.02534    0.02566
 63 Cl   -0.02137   -0.05901    0.07929
 64 Cl    0.02326   -0.01717    0.01117
 65 Cl    0.01185   -0.00760    0.01159
 66 Cl    0.02842    0.00327   -0.01220
 67 Cl    0.07265   -0.01613    0.03495
 68 Cl   -0.00083    0.03824   -0.07188
 69 Cl   -0.02244   -0.03474    0.00355
 70 Cl    0.04766    0.01140    0.00927
 71 Cl   -0.07628    0.06564    0.00649

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.828125    0.023722   10.033140    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.190966    2.276052    9.972638    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.253887    0.021186   10.114463    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.572646    2.269697   10.049979    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.877537    3.023736   12.136682    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.578034    0.772018   12.151982    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.489389    3.028315   12.126233    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.183705    0.780909   12.136895    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.469958    1.503217   14.304390    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.771806    3.771047   14.302908    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.855143    1.495910   14.295874    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.169278    3.761103   14.293677    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.851165   -0.031608   16.450595    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.142463    2.239242   16.439930    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.230877   -0.033086   16.466326    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.526430    2.233212   16.423747    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.827900    2.979133   18.576892    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.534086    0.723871   18.577685    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.456984    2.973020   18.591240    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.164402    0.721414   18.591767    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.438831    1.465660   20.758208    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.743855    3.758570   20.718386    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.789328    1.427510   20.674177    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.145342    3.764667   20.720408    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.511064    4.583176   10.033906    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.868216    4.579116   10.040645    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.177249    5.292146   12.194021    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.787655    5.295892   12.134072    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.091129    6.034090   14.268786    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.474894    6.041099   14.303140    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.450712    4.511629   16.453865    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.840270    4.503678   16.433006    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.118461    5.227470   18.604949    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.773109    5.228708   18.584066    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.013430    6.007658   20.673400    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.434370    5.975840   20.651173    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.534848    0.029398    9.994144    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.811021    2.276050   10.028731    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.104995    3.037510   12.190678    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.768599    0.775556   12.139694    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.080038    1.488829   14.289485    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.404935    3.765269   14.298433    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.461114   -0.031803   16.436027    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.769649    2.236151   16.454586    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.084006    2.984088   18.584262    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.747954    0.701165   18.600289    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.098846    1.409558   20.665404    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.370650    3.728060   20.713327    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.121999    4.571545   10.059355    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.424999    5.299000   12.130985    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.708392    6.039633   14.302941    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.073192    4.505233   16.424619    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.376796    5.235856   18.570520    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.686520    5.998320   20.722172    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.145297    2.260158   22.588857    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.199960    4.044415    8.123802    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.266396    5.449549   22.591978    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.119580    0.408554    5.661345    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.149720    6.203109    3.304025    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.710793    0.889928   26.344670    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.287741    5.628576   24.746829    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.331288    1.557555    5.404377    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.737668    3.868503    3.868281    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.687004    2.272061   27.316367    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.597133    2.411822   22.616347    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.153442    3.103627    8.166426    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.114539    0.273914    8.090776    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.913178    4.519238   25.218346    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.956665    3.449121   25.709087    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.323022    2.716576    4.733665    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.891204    5.192676    4.509951    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.641526    0.343885   26.169769    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:19:24 -4737.844918  -2.87
iter:   2 10:20:13 -4737.850845  -3.75  -2.79
iter:   3 10:21:01 -4737.790030c -4.32  -2.77
iter:   4 10:21:50 -4737.779394c -4.36  -2.99
iter:   5 10:22:40 -4737.778752c -4.40  -3.21
iter:   6 10:23:29 -4737.775720c -4.62  -3.37
iter:   7 10:24:18 -4737.775749c -5.18  -3.54
iter:   8 10:25:08 -4737.775121c -5.72  -3.80
iter:   9 10:26:01 -4737.774569c -5.53  -3.97
iter:  10 10:26:49 -4737.774573c -6.03  -4.06c
iter:  11 10:27:37 -4737.774525c -7.15  -4.20c
iter:  12 10:28:26 -4737.774480c -6.41  -4.33c
iter:  13 10:29:14 -4737.774458c -7.53c -4.54c

Converged after 13 iterations.

Dipole moment: (-10.275005, -32.509732, -0.009988) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +501.592594
Potential:     -531.828394
External:        +0.000000
XC:            -4706.647405
Entropy (-ST):   -0.539474
Local:           -0.621516
--------------------------
Free energy:   -4738.044195
Extrapolated:  -4737.774458

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.67474    1.38388
  0   359      1.73340    1.11086
  0   360      1.80865    0.74109
  0   361      1.97201    0.20616

  1   358      1.20034    1.99228
  1   359      1.25825    1.98627
  1   360      1.53699    1.79810
  1   361      1.77083    0.92429


Fermi level: 1.75566

No gap

Forces in eV/Ang:
  0 Cu    0.00200    0.01384   -0.00710
  1 Cu   -0.00553   -0.00137   -0.00571
  2 Cu   -0.00405   -0.01015   -0.00108
  3 Cu    0.00033   -0.00127   -0.00535
  4 Cu   -0.02315    0.00125    0.00552
  5 Cu   -0.00485    0.00875    0.01457
  6 Cu   -0.00155   -0.00774    0.01580
  7 Cu   -0.01070    0.00327    0.02103
  8 Cu    0.00579   -0.00808    0.00722
  9 Cu    0.00198   -0.00331    0.00373
 10 Cu    0.00799   -0.00782    0.01122
 11 Cu    0.00207    0.00760   -0.00085
 12 Cu   -0.02260   -0.00713    0.01191
 13 Cu    0.02448   -0.00841    0.01323
 14 Cu   -0.01292   -0.00112   -0.01266
 15 Cu    0.00993   -0.00634   -0.00271
 16 Cu   -0.01224    0.01952    0.00474
 17 Cu   -0.00471   -0.00610   -0.01103
 18 Cu   -0.01330    0.00522   -0.00201
 19 Cu   -0.00594   -0.00312    0.01240
 20 Cu    0.00795    0.00317    0.01857
 21 Cu    0.00217   -0.00788    0.00901
 22 Cu    0.03501    0.00760    0.04876
 23 Cu   -0.00235   -0.02830   -0.00345
 24 Cu    0.00734   -0.02461    0.00427
 25 Cu   -0.00276    0.00347   -0.01418
 26 Cu    0.01914   -0.00479   -0.00874
 27 Cu    0.00190   -0.01208    0.00039
 28 Cu   -0.00475    0.00959    0.00222
 29 Cu    0.01078   -0.00554   -0.00503
 30 Cu    0.01154    0.00342    0.00108
 31 Cu    0.02151    0.01197   -0.01025
 32 Cu   -0.00305    0.00797   -0.00262
 33 Cu   -0.00886   -0.01630    0.00104
 34 Cu   -0.01235   -0.01499    0.02024
 35 Cu    0.01613   -0.00845   -0.00639
 36 Cu   -0.01999    0.00695    0.00497
 37 Cu   -0.01197   -0.00554    0.01788
 38 Cu   -0.00421   -0.00110   -0.00140
 39 Cu    0.01111    0.00405    0.01548
 40 Cu    0.02382    0.00099   -0.01828
 41 Cu   -0.00504    0.01962   -0.01466
 42 Cu   -0.01592    0.00356   -0.01955
 43 Cu    0.01024   -0.00834   -0.01753
 44 Cu   -0.01647    0.00419   -0.01403
 45 Cu   -0.01876    0.02196   -0.01850
 46 Cu    0.00105    0.02133    0.01081
 47 Cu   -0.00354   -0.00306   -0.02732
 48 Cu   -0.04034    0.00522   -0.01772
 49 Cu   -0.02058   -0.00287    0.01622
 50 Cu   -0.00471    0.00605   -0.01971
 51 Cu    0.00134    0.00497    0.00280
 52 Cu   -0.00386    0.01081   -0.01345
 53 Cu    0.03478    0.00758   -0.03678
 54 Cl   -0.03816   -0.00864   -0.02860
 55 Cl   -0.00144   -0.00318   -0.00342
 56 Cl   -0.01865   -0.00969    0.02469
 57 Cl   -0.04268   -0.00573    0.02059
 58 Cl   -0.02792   -0.03058   -0.00541
 59 Cl   -0.00321    0.05627    0.02883
 60 Cl    0.07333    0.01965   -0.06085
 61 Cl    0.03313   -0.00563   -0.01721
 62 Cl    0.05473   -0.01998    0.03374
 63 Cl   -0.02442   -0.03011    0.09642
 64 Cl   -0.00105   -0.02587   -0.01686
 65 Cl    0.00315   -0.00633   -0.00449
 66 Cl    0.01711   -0.00120    0.02862
 67 Cl   -0.02056    0.04623    0.00591
 68 Cl    0.00501    0.03132   -0.07382
 69 Cl   -0.00877   -0.02553   -0.00272
 70 Cl    0.05352    0.01899    0.01983
 71 Cl    0.06289    0.02425   -0.01609

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.809881    0.004794   10.037081    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.191143    2.263118    9.986132    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.240252    0.014044   10.092297    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.568178    2.239694   10.043327    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.870096    3.014119   12.118266    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.562612    0.754867   12.143817    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.470362    3.017197   12.139194    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.173471    0.770142   12.137444    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.453773    1.500547   14.312832    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.768523    3.748950   14.320935    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.844150    1.490391   14.292849    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.154737    3.753817   14.277585    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.842951   -0.033845   16.442039    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.130353    2.258922   16.418940    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.226430   -0.028886   16.482892    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.538945    2.249068   16.426062    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.832545    2.986680   18.568324    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.535990    0.751747   18.584896    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.440697    2.979216   18.593308    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.144991    0.728692   18.566188    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.415888    1.465470   20.750914    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.742715    3.757006   20.717830    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.782626    1.442495   20.696747    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.142620    3.789252   20.745908    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.495609    4.568152   10.053121    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.849043    4.567236   10.041708    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.156973    5.282912   12.177449    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.786410    5.279357   12.132598    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.097043    6.017919   14.263781    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.469279    6.025682   14.294188    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.439942    4.505018   16.446781    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.831390    4.504222   16.411185    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.098321    5.234135   18.608015    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.762927    5.218501   18.560518    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.009002    6.002353   20.634716    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.441451    5.977628   20.642408    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.538152    0.009839    9.995534    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.808740    2.263836   10.031466    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.101111    3.035888   12.201444    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.749522    0.775698   12.132351    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.076036    1.480863   14.310490    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.408912    3.749111   14.302430    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.465360   -0.027058   16.430596    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.762310    2.221647   16.468079    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.071245    2.984482   18.572824    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.732491    0.711247   18.619284    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.104185    1.401009   20.661683    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.376723    3.743502   20.651644    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.120603    4.559131   10.035427    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.422453    5.282599   12.109241    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.714294    6.045311   14.290816    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.082508    4.495916   16.407202    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.368172    5.259616   18.529623    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.674966    6.019264   20.716896    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.162496    2.264446   22.605532    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.201619    4.009976    8.137417    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.292276    5.446501   22.531873    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.065547    0.406323    5.684575    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.170913    6.163534    3.309900    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.740624    0.920716   26.336073    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.374395    5.737052   24.602870    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.301746    1.596911    5.390878    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.791567    3.804974    3.998256    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.699921    2.394044   27.416339    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.684118    2.401738   22.635751    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.162810    3.072975    8.168695    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.121213    0.233581    8.079386    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.948364    4.568741   25.226202    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.979123    3.471413   25.732408    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.326566    2.670396    4.805082    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.927534    5.224131    4.592914    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.627244    0.343525   26.148975    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:30:29 -4738.650361  -1.76
iter:   2 10:31:17 -4738.867591  -2.57  -2.21
iter:   3 10:32:05 -4738.133926  -2.93  -2.19
iter:   4 10:32:53 -4737.843231  -3.66  -2.36
iter:   5 10:33:44 -4737.773996c -3.09  -2.53
iter:   6 10:34:33 -4737.760822c -4.00  -2.83
iter:   7 10:35:21 -4737.758751c -3.42  -2.88
iter:   8 10:36:10 -4737.753474c -4.52  -3.07
iter:   9 10:37:22 -4737.737375c -4.51  -3.30
iter:  10 10:38:10 -4737.734344c -4.59  -3.48
iter:  11 10:38:59 -4737.733270c -5.67  -3.48
iter:  12 10:39:47 -4737.732629c -5.60  -3.61
iter:  13 10:40:36 -4737.732543c -6.10  -3.75
iter:  14 10:41:24 -4737.732285c -5.95  -3.88
iter:  15 10:42:12 -4737.732309c -6.52  -4.13c
iter:  16 10:43:00 -4737.732301c -6.62  -4.22c
iter:  17 10:43:48 -4737.732364c -6.09  -4.23c
iter:  18 10:44:36 -4737.732285c -7.38  -4.37c
iter:  19 10:45:25 -4737.732249c -7.22  -4.53c
iter:  20 10:46:14 -4737.732233c -7.01  -4.67c
iter:  21 10:47:02 -4737.732240c -7.66c -4.73c

Converged after 21 iterations.

Dipole moment: (-6.780674, -30.787038, -0.015912) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +501.800405
Potential:     -532.027566
External:        +0.000000
XC:            -4706.624616
Entropy (-ST):   -0.539306
Local:           -0.610810
--------------------------
Free energy:   -4738.001893
Extrapolated:  -4737.732240

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.67365    1.37965
  0   359      1.73010    1.11688
  0   360      1.80776    0.73555
  0   361      1.97370    0.19929

  1   358      1.19932    1.99220
  1   359      1.26539    1.98495
  1   360      1.53137    1.80445
  1   361      1.76623    0.93684


Fermi level: 1.75359

No gap

Forces in eV/Ang:
  0 Cu    0.11800    0.02083   -0.08521
  1 Cu   -0.02095   -0.04685   -0.05212
  2 Cu    0.00905   -0.05186    0.05032
  3 Cu   -0.00071    0.06013    0.01452
  4 Cu   -0.06141   -0.04339    0.07846
  5 Cu   -0.01480    0.03310    0.06411
  6 Cu    0.08058    0.01113   -0.00566
  7 Cu   -0.02841   -0.02527    0.02245
  8 Cu    0.05136   -0.04387   -0.03683
  9 Cu   -0.01640    0.04810   -0.07252
 10 Cu    0.01322   -0.06693   -0.03134
 11 Cu    0.04070    0.04464    0.00774
 12 Cu   -0.00921   -0.01207   -0.00221
 13 Cu    0.06972   -0.10689    0.08673
 14 Cu    0.02375   -0.02030   -0.04646
 15 Cu   -0.07644   -0.12061    0.00145
 16 Cu   -0.02352    0.04523    0.03233
 17 Cu   -0.01724   -0.12647   -0.03991
 18 Cu   -0.00309    0.00665    0.00565
 19 Cu    0.01241    0.01465    0.06938
 20 Cu    0.04197    0.06766    0.06049
 21 Cu    0.01194   -0.05746    0.02422
 22 Cu    0.09379    0.01587    0.03699
 23 Cu   -0.00154   -0.09000   -0.04953
 24 Cu    0.04160   -0.02398   -0.04265
 25 Cu    0.07788   -0.03810   -0.10863
 26 Cu    0.07707    0.03240    0.03446
 27 Cu   -0.01265   -0.01593    0.01907
 28 Cu   -0.03841    0.02985   -0.01522
 29 Cu    0.02702    0.00990    0.00923
 30 Cu    0.02599    0.03817    0.00853
 31 Cu    0.09150    0.08176    0.04492
 32 Cu    0.06317    0.02161   -0.01370
 33 Cu   -0.03094    0.03103    0.03167
 34 Cu   -0.06157    0.04187    0.00896
 35 Cu    0.00337    0.01320   -0.02263
 36 Cu   -0.12640    0.07206   -0.06063
 37 Cu   -0.03661    0.02632    0.03762
 38 Cu   -0.02457   -0.05218   -0.04875
 39 Cu    0.08019   -0.01261    0.06676
 40 Cu    0.01945   -0.00579   -0.10810
 41 Cu   -0.03588    0.07644   -0.11777
 42 Cu   -0.06939    0.01257   -0.05936
 43 Cu    0.01882    0.05674   -0.03946
 44 Cu   -0.00136    0.03584   -0.00170
 45 Cu   -0.00111    0.02582   -0.09489
 46 Cu   -0.07357    0.15578    0.12862
 47 Cu   -0.04941   -0.04850    0.03292
 48 Cu   -0.10245    0.00110    0.03623
 49 Cu   -0.07324    0.03473    0.13586
 50 Cu   -0.05572   -0.02594   -0.00442
 51 Cu   -0.10201    0.05131    0.04213
 52 Cu   -0.00366   -0.06972    0.05011
 53 Cu    0.13029   -0.02444   -0.11359
 54 Cl    0.04505   -0.00008   -0.15534
 55 Cl   -0.00278   -0.00008   -0.01719
 56 Cl   -0.06627   -0.05240    0.24005
 57 Cl   -0.17053    0.08026   -0.01153
 58 Cl   -0.08361   -0.05515    0.04513
 59 Cl   -0.55109    0.22102    0.08712
 60 Cl    0.39985   -0.26074    0.14917
 61 Cl    0.13469   -0.07983    0.00034
 62 Cl   -0.00044   -0.03128    0.02639
 63 Cl   -0.01149    0.00449   -0.03669
 64 Cl   -0.06368   -0.06502   -0.13027
 65 Cl   -0.01437    0.01150   -0.03355
 66 Cl   -0.00010   -0.01110    0.13469
 67 Cl   -0.39958    0.31202   -0.17663
 68 Cl   -0.01609   -0.06611    0.03544
 69 Cl   -0.01366   -0.02110   -0.01663
 70 Cl    0.08427    0.03596   -0.03678
 71 Cl    0.62728   -0.13983   -0.07831

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.823770    0.019204   10.034081    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.191008    2.272964    9.975859    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.250632    0.019481   10.109172    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.571580    2.262535   10.048391    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.875761    3.021440   12.132286    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.574352    0.767924   12.150033    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.484847    3.025661   12.129327    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.181262    0.778339   12.137026    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.466094    1.502579   14.306406    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.771022    3.765772   14.307211    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.852519    1.494592   14.295152    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.165807    3.759364   14.289836    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.849204   -0.032142   16.448553    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.139572    2.243940   16.434920    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.229816   -0.032084   16.470280    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.529417    2.236997   16.424300    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.829009    2.980935   18.574847    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.534541    0.730525   18.579407    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.453096    2.974499   18.591734    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.159769    0.723151   18.585662    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.433354    1.465614   20.756467    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.743583    3.758197   20.718253    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.787728    1.431087   20.679565    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.144692    3.770535   20.726495    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.507375    4.579589   10.038493    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.863639    4.576280   10.040899    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.172409    5.289942   12.190065    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.787358    5.291945   12.133720    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.092541    6.030230   14.267591    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.473554    6.037419   14.301003    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.448141    4.510051   16.452174    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.838150    4.503808   16.427797    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.113653    5.229061   18.605681    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.770678    5.226272   18.578444    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.012373    6.006392   20.664166    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.436061    5.976267   20.649081    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.535637    0.024729    9.994476    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.810476    2.273135   10.029384    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.104068    3.037123   12.193248    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.764045    0.775590   12.137941    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.079082    1.486927   14.294499    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.405884    3.761412   14.299387    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.462128   -0.030671   16.434731    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.767897    2.232689   16.457807    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.080960    2.984182   18.581531    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.744263    0.703571   18.604823    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.100120    1.407517   20.664516    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.372100    3.731746   20.698603    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.121665    4.568582   10.053643    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.424391    5.295085   12.125794    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.709801    6.040989   14.300047    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.075416    4.503009   16.420462    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.374737    5.241528   18.560758    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.683762    6.003320   20.720912    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.149403    2.261182   22.592838    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.200356    4.036194    8.127052    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.272574    5.448822   22.577630    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.106681    0.408021    5.666890    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.154779    6.193662    3.305427    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.717914    0.897277   26.342618    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.308426    5.654471   24.712465    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.324236    1.566950    5.401155    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.750535    3.853338    3.899308    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.690087    2.301180   27.340231    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.617897    2.409415   22.620979    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.155678    3.096310    8.166968    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.116132    0.264286    8.088057    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.921577    4.531055   25.220221    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.962026    3.454442   25.714654    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.323868    2.705552    4.750713    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.899876    5.200184    4.529755    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.638117    0.343799   26.164806    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:48:17 -4738.111753  -2.02
iter:   2 10:49:05 -4738.038241  -3.11  -2.42
iter:   3 10:49:53 -4737.912767c -3.58  -2.46
iter:   4 10:50:41 -4737.817429c -3.55  -2.54
iter:   5 10:51:29 -4737.810903c -3.50  -2.76
iter:   6 10:52:17 -4737.784435c -3.80  -2.94
iter:   7 10:53:06 -4737.789172c -4.28  -3.12
iter:   8 10:53:54 -4737.782417c -4.64  -3.29
iter:   9 10:54:42 -4737.777916c -4.62  -3.53
iter:  10 10:55:30 -4737.778284c -5.25  -3.73
iter:  11 10:56:18 -4737.778016c -6.21  -3.77
iter:  12 10:57:06 -4737.777533c -5.51  -3.84
iter:  13 10:57:53 -4737.777505c -6.69  -4.15c
iter:  14 10:58:41 -4737.777501c -6.40  -4.28c
iter:  15 10:59:29 -4737.777522c -7.25  -4.42c
iter:  16 11:00:16 -4737.777486c -7.15  -4.47c
iter:  17 11:01:05 -4737.777489c -7.49c -4.53c

Converged after 17 iterations.

Dipole moment: (-9.387617, -32.163029, -0.009748) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +501.691479
Potential:     -531.933407
External:        +0.000000
XC:            -4706.652861
Entropy (-ST):   -0.539311
Local:           -0.613044
--------------------------
Free energy:   -4738.047144
Extrapolated:  -4737.777489

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.67484    1.38313
  0   359      1.73299    1.11247
  0   360      1.80893    0.73942
  0   361      1.97294    0.20431

  1   358      1.20057    1.99226
  1   359      1.26016    1.98599
  1   360      1.53596    1.79982
  1   361      1.77007    0.92771


Fermi level: 1.75558

No gap

Forces in eV/Ang:
  0 Cu    0.02899    0.01620   -0.02681
  1 Cu   -0.00961   -0.01190   -0.01507
  2 Cu   -0.00090   -0.01987    0.00861
  3 Cu    0.00007    0.01266   -0.00054
  4 Cu   -0.03201   -0.00843    0.02171
  5 Cu   -0.00715    0.01474    0.02497
  6 Cu    0.01780   -0.00347    0.00900
  7 Cu   -0.01473   -0.00325    0.01946
  8 Cu    0.01698   -0.01642   -0.00325
  9 Cu   -0.00183    0.00911   -0.01565
 10 Cu    0.00996   -0.02117    0.00041
 11 Cu    0.01114    0.01537    0.00182
 12 Cu   -0.01942   -0.00791    0.00820
 13 Cu    0.03425   -0.03159    0.03006
 14 Cu   -0.00434   -0.00523   -0.02272
 15 Cu   -0.01004   -0.03277   -0.00457
 16 Cu   -0.01628    0.02658    0.01142
 17 Cu   -0.00745   -0.03516   -0.01924
 18 Cu   -0.01141    0.00583   -0.00341
 19 Cu   -0.00151    0.00047    0.02571
 20 Cu    0.01728    0.01774    0.02783
 21 Cu    0.00411   -0.01909    0.01299
 22 Cu    0.04936    0.01015    0.04463
 23 Cu   -0.00245   -0.04327   -0.01552
 24 Cu    0.01543   -0.02408   -0.00647
 25 Cu    0.01515   -0.00547   -0.03572
 26 Cu    0.03274    0.00301   -0.00097
 27 Cu   -0.00208   -0.01369    0.00363
 28 Cu   -0.01314    0.01447   -0.00275
 29 Cu    0.01372   -0.00152   -0.00171
 30 Cu    0.01519    0.01126    0.00210
 31 Cu    0.03744    0.02699    0.00127
 32 Cu    0.01226    0.01070   -0.00770
 33 Cu   -0.01363   -0.00460    0.00757
 34 Cu   -0.02257   -0.00194    0.01928
 35 Cu    0.01284   -0.00359   -0.01016
 36 Cu   -0.04407    0.02134   -0.00992
 37 Cu   -0.01884    0.00094    0.02249
 38 Cu   -0.00888   -0.01314   -0.01483
 39 Cu    0.02773   -0.00043    0.02717
 40 Cu    0.02210   -0.00061   -0.04116
 41 Cu   -0.01228    0.03338   -0.03925
 42 Cu   -0.02832    0.00529   -0.02941
 43 Cu    0.01259    0.00745   -0.02385
 44 Cu   -0.01148    0.01243   -0.01155
 45 Cu   -0.01557    0.02168   -0.03759
 46 Cu   -0.01788    0.05476    0.03850
 47 Cu   -0.01561   -0.01186   -0.01354
 48 Cu   -0.05463    0.00457   -0.00326
 49 Cu   -0.03191    0.00523    0.04326
 50 Cu   -0.01692   -0.00193   -0.01630
 51 Cu   -0.02340    0.01635    0.01020
 52 Cu   -0.00364   -0.00841    0.00033
 53 Cu    0.05323   -0.00228   -0.05314
 54 Cl   -0.01660    0.00071   -0.05140
 55 Cl    0.00024   -0.00335   -0.00652
 56 Cl   -0.02879   -0.02364    0.08001
 57 Cl   -0.08350    0.01965    0.00384
 58 Cl   -0.03674   -0.02819    0.00489
 59 Cl   -0.13571    0.08651    0.04151
 60 Cl    0.14514   -0.04416   -0.00090
 61 Cl    0.04911   -0.02466   -0.01802
 62 Cl    0.03917   -0.01980    0.02490
 63 Cl   -0.02393   -0.03383    0.06983
 64 Cl   -0.01503   -0.03709   -0.04056
 65 Cl   -0.00114   -0.00103   -0.00724
 66 Cl    0.01281   -0.00231    0.05180
 67 Cl   -0.10533    0.10928   -0.03365
 68 Cl    0.00167    0.02195   -0.05267
 69 Cl   -0.02021   -0.03526   -0.00077
 70 Cl    0.05288    0.01832    0.00273
 71 Cl    0.20375   -0.01924   -0.02795

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.819593    0.011408   10.031159    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.190446    2.264755    9.975560    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.247326    0.010459   10.100443    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.570668    2.253215   10.044895    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.868623    3.015555   12.128941    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.568262    0.761462   12.148070    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.480374    3.018176   12.130014    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.175030    0.773190   12.135016    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.460995    1.498350   14.304877    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.766449    3.759787   14.309409    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.848394    1.492203   14.294989    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.160521    3.758036   14.286039    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.843225   -0.033267   16.448407    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.137561    2.245811   16.433451    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.225594   -0.031729   16.467711    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.528269    2.238300   16.424867    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.827585    2.986348   18.573065    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.531886    0.735079   18.576452    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.448362    2.977949   18.590562    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.154855    0.724316   18.584225    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.432817    1.470236   20.756851    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.744232    3.760760   20.717370    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.788973    1.436030   20.681420    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.143478    3.777090   20.724507    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.506471    4.568531   10.039795    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.860633    4.568931   10.036578    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.168856    5.283643   12.185252    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.784686    5.284184   12.132220    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.087271    6.026647   14.265050    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.470096    6.033105   14.297891    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.446081    4.509285   16.451718    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.835220    4.506300   16.422052    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.108918    5.234588   18.601953    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.767752    5.227286   18.578934    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.012910    6.009304   20.666488    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.437700    5.979657   20.645271    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.532267    0.017101    9.990737    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.809335    2.263581   10.027616    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.098295    3.032029   12.190955    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.760998    0.769162   12.135102    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.077579    1.484208   14.293746    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.400114    3.759741   14.295902    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.455633   -0.029793   16.431454    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.764715    2.229147   16.457081    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.077558    2.989260   18.578937    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.738363    0.709941   18.602973    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.099952    1.413484   20.663048    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.372625    3.738338   20.690458    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.118507    4.562559   10.047607    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.419110    5.288794   12.122226    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.704473    6.040159   14.295002    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.072501    4.502261   16.420533    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.372906    5.248104   18.557448    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.684567    6.011346   20.719263    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.169435    2.273833   22.591421    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.201053    4.020895    8.128485    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.270867    5.438654   22.578215    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.077444    0.407009    5.676331    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.162076    6.171495    3.304066    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.727371    0.925510   26.333987    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.353738    5.695853   24.650435    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.312881    1.584724    5.397364    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.780479    3.825755    3.960326    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.685005    2.366532   27.394270    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.652033    2.398955   22.616652    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.158950    3.088178    8.165213    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.115479    0.241228    8.085216    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.937581    4.558947   25.219461    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.981491    3.469342   25.728427    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.329008    2.684273    4.784075    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.918158    5.212457    4.568330    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.640723    0.329093   26.145091    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:02:19 -4737.845807  -2.61
iter:   2 11:03:07 -4737.860188  -3.69  -2.78
iter:   3 11:03:55 -4737.814983c -4.29  -2.74
iter:   4 11:04:42 -4737.806187c -3.89  -2.91
iter:   5 11:05:30 -4737.795613c -4.86  -3.11
iter:   6 11:06:19 -4737.794350c -4.65  -3.28
iter:   7 11:07:08 -4737.792882c -5.14  -3.48
iter:   8 11:07:56 -4737.792593c -5.76  -3.79
iter:   9 11:08:45 -4737.792672c -5.98  -3.92
iter:  10 11:09:33 -4737.792219c -6.25  -3.82
iter:  11 11:10:22 -4737.792293c -6.23  -4.09c
iter:  12 11:11:15 -4737.792252c -7.00  -4.20c
iter:  13 11:12:03 -4737.792182c -6.66  -4.40c
iter:  14 11:13:03 -4737.792175c -7.67c -4.60c

Converged after 14 iterations.

Dipole moment: (-7.975804, -31.339612, -0.024245) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +500.756529
Potential:     -531.188878
External:        +0.000000
XC:            -4706.469714
Entropy (-ST):   -0.538795
Local:           -0.620715
--------------------------
Free energy:   -4738.061573
Extrapolated:  -4737.792175

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.67623    1.38207
  0   359      1.73325    1.11685
  0   360      1.81140    0.73324
  0   361      1.97506    0.20252

  1   358      1.19988    1.99240
  1   359      1.26392    1.98562
  1   360      1.53700    1.80001
  1   361      1.77124    0.92758


Fermi level: 1.75673

No gap

Forces in eV/Ang:
  0 Cu    0.03296    0.01550   -0.02036
  1 Cu   -0.01653   -0.01200   -0.01132
  2 Cu    0.00156   -0.01716    0.03283
  3 Cu   -0.00668    0.01963    0.00459
  4 Cu   -0.02113   -0.00799    0.03037
  5 Cu   -0.00065    0.01338    0.01887
  6 Cu    0.01924   -0.00098    0.00947
  7 Cu   -0.00829   -0.00697    0.02245
  8 Cu    0.02075   -0.00991   -0.00588
  9 Cu   -0.00159    0.01733   -0.02521
 10 Cu    0.00910   -0.02193   -0.00241
 11 Cu    0.01352    0.00971    0.00678
 12 Cu   -0.00988   -0.00407    0.00026
 13 Cu    0.02618   -0.03818    0.03039
 14 Cu   -0.00386   -0.00584   -0.02091
 15 Cu   -0.01781   -0.03340   -0.01422
 16 Cu   -0.02238    0.01744    0.01230
 17 Cu   -0.01035   -0.03562    0.00028
 18 Cu   -0.00267    0.00491    0.00213
 19 Cu   -0.00087    0.00769    0.03189
 20 Cu    0.01405    0.01503    0.02798
 21 Cu   -0.00368   -0.01314    0.01004
 22 Cu    0.03129    0.00362    0.02729
 23 Cu    0.00082   -0.03921   -0.01815
 24 Cu    0.01145   -0.01348   -0.01067
 25 Cu    0.01446   -0.00745   -0.02895
 26 Cu    0.02870    0.00632    0.00603
 27 Cu   -0.00759   -0.00683    0.00638
 28 Cu   -0.01360    0.01459    0.00219
 29 Cu    0.00937    0.00097    0.00300
 30 Cu    0.00797    0.01424   -0.00204
 31 Cu    0.03549    0.02201    0.01275
 32 Cu    0.02375    0.01053    0.00119
 33 Cu   -0.01129    0.00332    0.00634
 34 Cu   -0.02428    0.00580    0.00899
 35 Cu    0.00283    0.00797   -0.00238
 36 Cu   -0.03943    0.02437   -0.00150
 37 Cu   -0.01810    0.00852    0.02328
 38 Cu   -0.00495   -0.01614   -0.01346
 39 Cu    0.02244   -0.00143    0.02322
 40 Cu    0.01391   -0.00241   -0.04527
 41 Cu   -0.00598    0.02922   -0.03104
 42 Cu   -0.02109    0.00019   -0.02541
 43 Cu    0.01623    0.02149   -0.02575
 44 Cu   -0.00803    0.00251   -0.01070
 45 Cu   -0.00177    0.01563   -0.02701
 46 Cu   -0.00547    0.03876    0.01821
 47 Cu   -0.01527   -0.01664   -0.00256
 48 Cu   -0.05160   -0.00415    0.00554
 49 Cu   -0.02550    0.01138    0.04282
 50 Cu   -0.00959   -0.00653   -0.01061
 51 Cu   -0.02534    0.01893    0.00351
 52 Cu   -0.00771   -0.01642    0.00442
 53 Cu    0.04270   -0.01424   -0.04440
 54 Cl   -0.01352   -0.00547   -0.03248
 55 Cl    0.00067   -0.00450   -0.02051
 56 Cl   -0.00435   -0.01283    0.04627
 57 Cl   -0.05082    0.00285    0.01121
 58 Cl   -0.05287   -0.03569    0.01599
 59 Cl   -0.01119    0.05559    0.02927
 60 Cl    0.13135   -0.06153    0.00760
 61 Cl    0.03057   -0.00349   -0.02118
 62 Cl   -0.00437   -0.04098    0.03236
 63 Cl   -0.00914    0.00577   -0.03865
 64 Cl   -0.01566   -0.03925   -0.04738
 65 Cl   -0.00379    0.00091   -0.01554
 66 Cl    0.01393   -0.00022    0.04252
 67 Cl   -0.13313    0.09799   -0.05506
 68 Cl   -0.01863   -0.06979    0.01311
 69 Cl   -0.00184   -0.00755   -0.03081
 70 Cl    0.06224    0.02266   -0.01056
 71 Cl    0.08526    0.03248   -0.02143

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.818381    0.008676   10.029891    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.188433    2.259846    9.972282    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.246715    0.002200   10.100474    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.569846    2.251097   10.044877    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.861539    3.011163   12.131101    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.565448    0.758586   12.150374    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.479105    3.012007   12.130349    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.169797    0.770649   12.134618    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.460531    1.494741   14.301083    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.762321    3.758952   14.307950    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.847923    1.491059   14.297118    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.158221    3.758922   14.285777    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.837380   -0.033414   16.450689    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.140970    2.243444   16.438469    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.221548   -0.030792   16.461044    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.526337    2.236529   16.425132    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.824308    2.992223   18.574187    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.529726    0.733239   18.573086    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.447113    2.981960   18.588801    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.154107    0.725271   18.589055    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.438979    1.473408   20.757711    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.745670    3.761597   20.717166    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.794820    1.437610   20.679184    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.144000    3.776644   20.715319    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.509457    4.558873   10.038000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.860344    4.565051   10.034658    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.172528    5.278826   12.184083    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.781890    5.279132   12.133135    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.079255    6.028139   14.264315    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.468429    6.031543   14.297199    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.447990    4.511928   16.452208    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.837742    4.511020   16.421096    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.109739    5.241598   18.598169    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.765775    5.229063   18.583888    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.013367    6.012724   20.673542    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.438914    5.981917   20.642608    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.525157    0.014854    9.989270    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.808111    2.256127   10.028824    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.092227    3.026746   12.187473    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.762622    0.762080   12.135203    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.079540    1.483134   14.286993    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.393264    3.763780   14.291021    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.446209   -0.029126   16.427044    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.765759    2.230104   16.450558    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.076239    2.994959   18.576854    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.736112    0.717532   18.594701    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.102483    1.420633   20.659295    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.372831    3.740280   20.692186    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.111558    4.560486   10.049906    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.412697    5.286863   12.126410    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.698290    6.038698   14.290737    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.068677    4.505382   16.424404    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.373503    5.250930   18.560639    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.689827    6.014036   20.716622    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.177265    2.276972   22.585191    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.201884    4.014781    8.126643    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.258894    5.421969   22.592051    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.059053    0.408017    5.690739    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.162870    6.155765    3.310427    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.733951    0.952765   26.323113    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.385496    5.705756   24.602839    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.308043    1.597145    5.398954    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.799338    3.811059    4.007780    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.668088    2.386255   27.406508    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.665876    2.389444   22.604106    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.163410    3.087196    8.163908    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.112080    0.226526    8.086466    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.951964    4.583401   25.215816    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.990677    3.461903   25.724860    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.328042    2.671760    4.801200    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.930724    5.217932    4.596937    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.647187    0.336070   26.121597    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:14:21 -4737.865709  -2.82
iter:   2 11:15:22 -4737.878191  -3.78  -2.79
iter:   3 11:16:26 -4737.822592c -4.40  -2.77
iter:   4 11:17:29 -4737.818060c -3.65  -2.96
iter:   5 11:18:22 -4737.808301c -4.91  -3.24
iter:   6 11:19:14 -4737.809981c -4.26  -3.38
iter:   7 11:20:02 -4737.806848c -5.20  -3.56
iter:   8 11:20:50 -4737.806213c -5.58  -3.80
iter:   9 11:21:55 -4737.805947c -6.12  -4.02c
iter:  10 11:22:50 -4737.805939c -5.68  -4.13c
iter:  11 11:23:42 -4737.805897c -6.59  -4.30c
iter:  12 11:24:38 -4737.805832c -6.74  -4.48c
iter:  13 11:25:29 -4737.805846c -7.40  -4.50c
iter:  14 11:26:18 -4737.805812c -7.23  -4.53c
iter:  15 11:27:07 -4737.805825c -6.99  -4.71c
iter:  16 11:27:55 -4737.805822c -8.53c -4.96c

Converged after 16 iterations.

Dipole moment: (-7.062052, -30.654702, -0.030766) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +500.999164
Potential:     -531.366108
External:        +0.000000
XC:            -4706.552266
Entropy (-ST):   -0.538217
Local:           -0.617504
--------------------------
Free energy:   -4738.074930
Extrapolated:  -4737.805822

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.67768    1.38278
  0   359      1.73365    1.12286
  0   360      1.81422    0.72766
  0   361      1.97635    0.20312

  1   358      1.20010    1.99250
  1   359      1.26568    1.98560
  1   360      1.53975    1.79797
  1   361      1.77336    0.92506


Fermi level: 1.75835

No gap

Forces in eV/Ang:
  0 Cu    0.00737    0.00854    0.00046
  1 Cu   -0.01901    0.00059    0.00531
  2 Cu   -0.00177   -0.00402    0.02945
  3 Cu   -0.01552    0.01173    0.00193
  4 Cu    0.00169    0.00999    0.01701
  5 Cu    0.00895    0.00691   -0.00778
  6 Cu    0.00230   -0.00143    0.00102
  7 Cu    0.00590   -0.00617    0.01506
  8 Cu    0.01409    0.00647    0.00346
  9 Cu    0.00691    0.01229   -0.01866
 10 Cu    0.00657   -0.00326    0.00319
 11 Cu    0.00741   -0.00855    0.01530
 12 Cu    0.00377    0.00356   -0.00295
 13 Cu    0.00035   -0.01688    0.00793
 14 Cu   -0.00915   -0.00177   -0.01358
 15 Cu   -0.00686   -0.00145   -0.02830
 16 Cu   -0.01940   -0.00253   -0.00779
 17 Cu   -0.00619   -0.00099    0.01264
 18 Cu    0.00319   -0.00140   -0.00384
 19 Cu   -0.00092    0.00808    0.01390
 20 Cu    0.00917   -0.00368    0.01824
 21 Cu   -0.00943    0.00484    0.00281
 22 Cu   -0.01373   -0.00944   -0.00437
 23 Cu    0.00315   -0.01353   -0.01139
 24 Cu   -0.00904    0.00121   -0.00924
 25 Cu   -0.00257   -0.00204   -0.00687
 26 Cu   -0.00576   -0.00354    0.00010
 27 Cu   -0.00988    0.00266   -0.00245
 28 Cu   -0.00093    0.00459    0.01017
 29 Cu   -0.00376    0.00339    0.00508
 30 Cu   -0.00721    0.00170   -0.00714
 31 Cu    0.00572   -0.00607    0.00721
 32 Cu    0.01377   -0.00337    0.00037
 33 Cu    0.00653    0.00798   -0.00573
 34 Cu    0.00412   -0.00822    0.01746
 35 Cu   -0.00176    0.01069    0.01303
 36 Cu   -0.00070    0.00708    0.02078
 37 Cu   -0.01127    0.00932    0.00822
 38 Cu    0.00627   -0.00497   -0.00920
 39 Cu   -0.00464   -0.00189    0.00357
 40 Cu   -0.00153    0.00127   -0.02007
 41 Cu    0.00722    0.00587    0.00694
 42 Cu    0.00975   -0.00497   -0.00861
 43 Cu    0.00797    0.02173   -0.01713
 44 Cu   -0.00415   -0.01324   -0.01323
 45 Cu   -0.00028   -0.00088   -0.00283
 46 Cu    0.00662    0.00364   -0.01228
 47 Cu   -0.00741    0.00111    0.00509
 48 Cu   -0.02002   -0.01945   -0.00468
 49 Cu   -0.00034    0.00567    0.00224
 50 Cu    0.00856   -0.00483    0.00054
 51 Cu   -0.00400    0.00671   -0.01794
 52 Cu   -0.01296   -0.00256   -0.00531
 53 Cu   -0.00185   -0.02036   -0.01922
 54 Cl   -0.02657   -0.00686    0.01603
 55 Cl    0.00174   -0.00473   -0.01061
 56 Cl    0.02185    0.00256   -0.01978
 57 Cl   -0.02056   -0.02911    0.01468
 58 Cl   -0.02213   -0.01281   -0.01205
 59 Cl    0.11664    0.00940    0.01943
 60 Cl    0.03119    0.02050   -0.01424
 61 Cl   -0.00939    0.01708   -0.03147
 62 Cl   -0.01674   -0.05172    0.04054
 63 Cl    0.00943    0.04240   -0.06969
 64 Cl   -0.00916   -0.02243    0.01605
 65 Cl   -0.00909   -0.00153    0.00731
 66 Cl    0.01587    0.00878    0.01765
 67 Cl   -0.03013    0.02708   -0.02091
 68 Cl   -0.02763   -0.07637    0.06867
 69 Cl    0.01592   -0.00127   -0.03140
 70 Cl    0.03129    0.00115    0.02239
 71 Cl   -0.04054    0.06295   -0.00685

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.812667   -0.000578   10.027087    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.181621    2.248383    9.970345    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.241495   -0.013322   10.102340    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.564715    2.241248   10.043533    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.850354    3.001423   12.132869    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.560395    0.749277   12.151068    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.473537    2.998902   12.131640    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.161007    0.761265   12.133387    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.456607    1.488376   14.296473    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.754788    3.753764   14.303848    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.844533    1.485138   14.299042    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.151639    3.754363   14.284463    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.826726   -0.033252   16.451275    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.141114    2.241095   16.442165    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.211440   -0.028613   16.454588    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.522539    2.235897   16.419490    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.815459    3.002413   18.571833    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.526376    0.736277   18.570273    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.441089    2.989675   18.585259    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.149136    0.731608   18.591434    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.444459    1.481619   20.763268    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.744513    3.765037   20.717567    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.797743    1.445176   20.679401    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.142404    3.782218   20.705655    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.506632    4.542124   10.036324    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.855122    4.553958   10.031561    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.171026    5.266903   12.180569    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.774794    5.266712   12.133283    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.067861    6.026120   14.262503    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.462446    6.024840   14.295883    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.444882    4.514974   16.449329    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.838720    4.515894   16.415905    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.107281    5.253110   18.593997    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.760706    5.231294   18.581752    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.010201    6.019301   20.672239    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.440307    5.989410   20.638752    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.515584    0.005422    9.987991    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.802334    2.242138   10.031084    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.083680    3.014640   12.183081    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.758471    0.748979   12.134421    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.078650    1.477260   14.277548    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.384242    3.764266   14.285661    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.434193   -0.027792   16.417311    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.764235    2.232563   16.439107    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.068887    3.001245   18.566465    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.728816    0.730413   18.586531    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.105346    1.431502   20.650828    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.369037    3.747360   20.678781    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.099179    4.549927   10.051043    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.403697    5.278728   12.128954    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.690542    6.034318   14.282210    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.062351    4.508872   16.419882    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.368886    5.259464   18.552315    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.691001    6.021109   20.707546    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.205774    2.286029   22.584117    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.200724    3.993883    8.123768    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.255441    5.401670   22.588305    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.006864    0.400641    5.712920    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.170371    6.117292    3.304944    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.762961    1.004092   26.316045    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.460700    5.768004   24.493832    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.289626    1.630712    5.386718    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.848394    3.760682    4.114957    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.657023    2.475218   27.477678    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.716777    2.366673   22.592906    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.171964    3.073502    8.166497    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.111108    0.185201    8.088724    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.976487    4.638209   25.210500    ( 0.0000,  0.0000,  0.0000)
  68 Cl     9.013927    3.469018   25.748977    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.331755    2.633707    4.843667    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.965691    5.237062    4.661962    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.657479    0.340481   26.083153    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:29:08 -4738.267547  -2.16
iter:   2 11:29:56 -4738.420548  -2.83  -2.37
iter:   3 11:30:45 -4737.880144  -3.48  -2.33
iter:   4 11:31:37 -4737.847003  -4.44  -2.68
iter:   5 11:32:42 -4737.831824c -3.78  -2.83
iter:   6 11:33:30 -4737.823970c -4.28  -3.05
iter:   7 11:34:18 -4737.828718c -4.44  -3.30
iter:   8 11:35:07 -4737.821052c -4.58  -3.39
iter:   9 11:35:55 -4737.821122c -5.11  -3.70
iter:  10 11:36:44 -4737.820923c -6.12  -3.83
iter:  11 11:37:32 -4737.820840c -5.74  -3.90
iter:  12 11:38:21 -4737.820614c -5.86  -3.88
iter:  13 11:39:10 -4737.820591c -7.00  -4.16c
iter:  14 11:40:02 -4737.820489c -6.03  -4.25c
iter:  15 11:41:15 -4737.820478c -7.33  -4.52c
iter:  16 11:42:15 -4737.820475c -7.95c -4.60c

Converged after 16 iterations.

Dipole moment: (-4.934826, -28.681602, -0.040430) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +500.994304
Potential:     -531.367337
External:        +0.000000
XC:            -4706.562824
Entropy (-ST):   -0.537020
Local:           -0.616107
--------------------------
Free energy:   -4738.088985
Extrapolated:  -4737.820475

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.68248    1.38417
  0   359      1.73786    1.12737
  0   360      1.82244    0.71338
  0   361      1.98156    0.20296

  1   358      1.20305    1.99266
  1   359      1.27445    1.98507
  1   360      1.54470    1.79827
  1   361      1.78038    0.91565


Fermi level: 1.76347

No gap

Forces in eV/Ang:
  0 Cu   -0.01544   -0.00048    0.02196
  1 Cu   -0.01807    0.01091    0.02225
  2 Cu   -0.00162    0.01091    0.01903
  3 Cu   -0.01132    0.00038    0.01087
  4 Cu    0.02446    0.01900    0.00499
  5 Cu    0.01582   -0.00005   -0.02679
  6 Cu   -0.01249    0.00398   -0.01164
  7 Cu    0.01421   -0.00101    0.00985
  8 Cu    0.00751    0.01824    0.00808
  9 Cu    0.01523    0.01077   -0.01370
 10 Cu    0.00231    0.01583    0.00016
 11 Cu    0.00594   -0.01945    0.01784
 12 Cu    0.02044    0.01137   -0.00463
 13 Cu   -0.02444    0.00324   -0.01325
 14 Cu    0.00073    0.00590   -0.00583
 15 Cu   -0.00251    0.01963   -0.02349
 16 Cu   -0.00474   -0.02434   -0.02617
 17 Cu   -0.00537    0.02212    0.01103
 18 Cu    0.01271   -0.01080   -0.00157
 19 Cu    0.00200    0.00338   -0.00068
 20 Cu   -0.00031   -0.02705    0.00150
 21 Cu   -0.01097    0.01979   -0.01380
 22 Cu   -0.04492   -0.01468   -0.02858
 23 Cu    0.00038    0.00340   -0.00086
 24 Cu   -0.02713    0.01732   -0.01032
 25 Cu   -0.01296    0.00023    0.00651
 26 Cu   -0.02925   -0.00954    0.00516
 27 Cu   -0.00989    0.01678   -0.01027
 28 Cu    0.01174   -0.00430    0.00742
 29 Cu   -0.01399    0.01121    0.00189
 30 Cu   -0.01613   -0.01318   -0.00673
 31 Cu   -0.02710   -0.03126    0.00958
 32 Cu    0.00340   -0.01852   -0.00670
 33 Cu    0.01920    0.01846    0.00286
 34 Cu    0.03144   -0.01515    0.02158
 35 Cu   -0.01457    0.00365    0.02484
 36 Cu    0.03470   -0.00667    0.04149
 37 Cu   -0.00858    0.00883   -0.00755
 38 Cu    0.01472    0.01033   -0.00114
 39 Cu   -0.02032    0.00137   -0.01242
 40 Cu   -0.01499    0.00955    0.00661
 41 Cu    0.01643   -0.01814    0.02992
 42 Cu    0.03607   -0.00522    0.01879
 43 Cu   -0.00668    0.01671    0.00160
 44 Cu    0.00382   -0.01696   -0.00558
 45 Cu    0.00082   -0.02273    0.01511
 46 Cu   -0.00346   -0.02429   -0.02501
 47 Cu    0.00099    0.01285    0.02157
 48 Cu    0.01525   -0.02338   -0.01163
 49 Cu    0.01242   -0.00168   -0.03269
 50 Cu    0.01972   -0.00652    0.02412
 51 Cu    0.01091   -0.00563   -0.02167
 52 Cu   -0.01188    0.00435   -0.00021
 53 Cu   -0.02521   -0.02029   -0.00542
 54 Cl   -0.02053   -0.00759    0.04149
 55 Cl   -0.00033   -0.00441    0.00824
 56 Cl    0.05087    0.01855   -0.05937
 57 Cl   -0.03600   -0.01552    0.01118
 58 Cl   -0.05921   -0.03257    0.02651
 59 Cl    0.13762   -0.00572    0.01479
 60 Cl   -0.01027    0.01845    0.00665
 61 Cl    0.01598   -0.00392   -0.02412
 62 Cl   -0.06528   -0.05683    0.02605
 63 Cl    0.01960    0.02943   -0.11686
 64 Cl   -0.00992   -0.01242    0.03958
 65 Cl   -0.02121    0.00227    0.00085
 66 Cl    0.01772    0.01920   -0.01970
 67 Cl   -0.04213    0.00043   -0.03305
 68 Cl   -0.04202   -0.10907    0.09120
 69 Cl    0.02958    0.02197   -0.04918
 70 Cl    0.05641    0.02100   -0.02060
 71 Cl   -0.05304    0.07599   -0.00188

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.813493    0.004028   10.028341    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.179958    2.253305    9.973350    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.241803   -0.008618   10.105856    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.563673    2.245299   10.044002    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.853509    3.006180   12.134292    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.563731    0.753046   12.150495    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.474623    3.002515   12.132616    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.163825    0.764203   12.137210    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.460169    1.491132   14.299353    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.758763    3.756123   14.302177    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.847440    1.486306   14.300189    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.155233    3.753913   14.286704    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.829374   -0.033089   16.452734    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.141573    2.239818   16.442600    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.213103   -0.028772   16.455722    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.524160    2.236237   16.417474    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.814417    2.999259   18.570729    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.525898    0.735702   18.572508    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.440872    2.986898   18.586104    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.148805    0.730261   18.593180    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.443764    1.477187   20.765926    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.742717    3.763415   20.717956    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.795200    1.441500   20.682528    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.141739    3.777462   20.709202    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.503990    4.547468   10.036115    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.854547    4.557636   10.030600    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.170155    5.269403   12.181849    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.775530    5.270671   12.132622    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.071649    6.027151   14.263905    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.464661    6.026598   14.296602    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.445196    4.513526   16.449208    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.839635    4.513117   16.416753    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.108098    5.249245   18.594858    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.762542    5.230109   18.580857    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.010163    6.014372   20.673053    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.439805    5.987021   20.641666    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.518231    0.009040    9.993961    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.800853    2.247129   10.033320    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.087445    3.018219   12.183748    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.759118    0.752890   12.136911    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.080839    1.479197   14.278290    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.388839    3.764733   14.287977    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.438839   -0.028286   16.418562    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.765764    2.233938   16.439572    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.068197    2.997228   18.565512    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.729017    0.727073   18.588171    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.104351    1.428723   20.652716    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.368119    3.745457   20.677406    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.099522    4.551696   10.049257    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.405786    5.281284   12.127465    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.694842    6.035094   14.283734    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.064597    4.508246   16.416876    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.367452    5.258180   18.549936    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.691107    6.016523   20.704082    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.193795    2.280522   22.586142    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.199407    4.000368    8.123787    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.262988    5.411977   22.582196    ( 0.0000,  0.0000,  0.0000)
  57 Cl     0.013525    0.396458    5.703119    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.163785    6.128968    3.291735    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.768559    0.994330   26.336151    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.438170    5.758363   24.528096    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.293779    1.623037    5.376823    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.834721    3.763676    4.078090    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.666267    2.451451   27.467845    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.703021    2.367865   22.600167    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.169877    3.072610    8.167457    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.117412    0.195514    8.092246    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.960826    4.627777   25.212748    ( 0.0000,  0.0000,  0.0000)
  68 Cl     9.002371    3.464494   25.755096    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.328497    2.637215    4.817306    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.963426    5.231015    4.635152    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.666518    0.350592   26.102524    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:43:33 -4737.839559  -3.12
iter:   2 11:44:21 -4737.839607  -4.32  -3.05
iter:   3 11:45:09 -4737.835383c -4.82  -3.07
iter:   4 11:45:56 -4737.828790c -4.18  -3.12
iter:   5 11:46:44 -4737.825638c -5.26  -3.41
iter:   6 11:47:41 -4737.825903c -4.98  -3.57
iter:   7 11:48:30 -4737.825157c -5.58  -3.77
iter:   8 11:49:17 -4737.825057c -5.96  -3.94
iter:   9 11:50:06 -4737.825030c -6.25  -4.13c
iter:  10 11:50:54 -4737.825000c -6.52  -4.20c
iter:  11 11:51:42 -4737.824928c -7.00  -4.17c
iter:  12 11:52:47 -4737.824915c -6.69  -4.46c
iter:  13 11:53:52 -4737.824920c -7.63c -4.61c

Converged after 13 iterations.

Dipole moment: (-5.176930, -29.300114, -0.036951) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +501.950501
Potential:     -532.127586
External:        +0.000000
XC:            -4706.773689
Entropy (-ST):   -0.537122
Local:           -0.605584
--------------------------
Free energy:   -4738.093481
Extrapolated:  -4737.824920

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.68370    1.38459
  0   359      1.74002    1.12324
  0   360      1.82324    0.71580
  0   361      1.98242    0.20380

  1   358      1.20505    1.99261
  1   359      1.27540    1.98513
  1   360      1.54585    1.79858
  1   361      1.78117    0.91830


Fermi level: 1.76479

No gap

Forces in eV/Ang:
  0 Cu   -0.00886   -0.00594    0.01826
  1 Cu   -0.01185    0.00206    0.01925
  2 Cu    0.00000    0.00841    0.01521
  3 Cu   -0.00489   -0.00314    0.01663
  4 Cu    0.01628    0.00745   -0.00022
  5 Cu    0.00780   -0.00162   -0.01586
  6 Cu   -0.00713    0.00455   -0.01215
  7 Cu    0.00831   -0.00123    0.00275
  8 Cu    0.00531    0.00982    0.00254
  9 Cu    0.00945    0.00905   -0.00959
 10 Cu    0.00005    0.01109   -0.00557
 11 Cu    0.00501   -0.01057    0.01003
 12 Cu    0.01492    0.00658   -0.00601
 13 Cu   -0.01725    0.00189   -0.00868
 14 Cu    0.00491    0.00484   -0.00506
 15 Cu   -0.00675    0.00930   -0.00987
 16 Cu    0.00193   -0.01906   -0.01268
 17 Cu   -0.00318    0.01142    0.00369
 18 Cu    0.01200   -0.00893    0.00230
 19 Cu    0.00434    0.00463    0.00191
 20 Cu   -0.00236   -0.01773   -0.00102
 21 Cu   -0.00736    0.00987   -0.01466
 22 Cu   -0.02875   -0.00392   -0.02642
 23 Cu   -0.00242   -0.00072   -0.00455
 24 Cu   -0.01465    0.01469   -0.00334
 25 Cu   -0.01021   -0.00069    0.01045
 26 Cu   -0.01718   -0.00543    0.00384
 27 Cu   -0.00542    0.01090   -0.01158
 28 Cu    0.00956   -0.00240    0.00063
 29 Cu   -0.00966    0.00908   -0.00052
 30 Cu   -0.00753   -0.00666   -0.00424
 31 Cu   -0.02083   -0.01850    0.00921
 32 Cu    0.00493   -0.01538   -0.00763
 33 Cu    0.00780    0.01452    0.00778
 34 Cu    0.01903   -0.00074    0.00528
 35 Cu   -0.01374   -0.00240    0.00974
 36 Cu    0.01945   -0.00468    0.02976
 37 Cu   -0.00655    0.00585   -0.00536
 38 Cu    0.00660    0.00870   -0.00327
 39 Cu   -0.01084    0.00129   -0.00802
 40 Cu   -0.01350    0.00719    0.00375
 41 Cu    0.00942   -0.01226    0.01190
 42 Cu    0.02249   -0.00190    0.01506
 43 Cu   -0.00795    0.01052    0.00228
 44 Cu    0.00379   -0.00408   -0.00038
 45 Cu    0.00024   -0.01439    0.00700
 46 Cu   -0.00987   -0.01231   -0.01639
 47 Cu    0.00174    0.00255    0.01537
 48 Cu    0.00755   -0.01159   -0.00125
 49 Cu    0.00356   -0.00313   -0.01958
 50 Cu    0.00895   -0.00652    0.02158
 51 Cu    0.00358   -0.00254   -0.00784
 52 Cu   -0.00625   -0.00337    0.00476
 53 Cu   -0.01584   -0.01265   -0.00634
 54 Cl   -0.01598   -0.00187    0.03150
 55 Cl   -0.00418   -0.00680   -0.00086
 56 Cl    0.04069    0.00723   -0.01648
 57 Cl   -0.05285   -0.01774    0.00757
 58 Cl   -0.01962   -0.01510   -0.01369
 59 Cl    0.08152    0.02116    0.02166
 60 Cl   -0.03433    0.07864   -0.03118
 61 Cl    0.01833   -0.01225   -0.02993
 62 Cl   -0.00095   -0.03143    0.02551
 63 Cl    0.00567    0.01021   -0.01879
 64 Cl   -0.01699   -0.00144    0.03093
 65 Cl   -0.02799   -0.00147   -0.00877
 66 Cl    0.01115    0.01916   -0.02473
 67 Cl    0.04424   -0.01951    0.00567
 68 Cl   -0.01794   -0.04262    0.02597
 69 Cl    0.00203   -0.01550   -0.01848
 70 Cl    0.03493    0.00604    0.02105
 71 Cl   -0.00756    0.05248   -0.01335

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.810113    0.005023   10.029878    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.170732    2.254047    9.980524    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.237718   -0.009247   10.113503    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.557563    2.244121   10.046141    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.853529    3.008674   12.137659    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.566005    0.752735   12.148047    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.471364    3.001043   12.134647    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.163132    0.762736   12.144427    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.463719    1.493154   14.302645    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.761858    3.756933   14.296130    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.849435    1.484910   14.302084    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.157909    3.748710   14.289788    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.829516   -0.031766   16.454498    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.139621    2.237354   16.442809    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.211522   -0.026527   16.455394    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.524124    2.238064   16.409614    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.808142    2.998483   18.564638    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.522200    0.739036   18.574765    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.436814    2.985923   18.586203    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.143803    0.732873   18.595256    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.443390    1.472565   20.773655    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.737655    3.762051   20.717762    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.789227    1.440714   20.688891    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.138789    3.773018   20.712753    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.494022    4.547925   10.036097    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.848233    4.555895   10.026916    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.163330    5.265808   12.182747    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.771004    5.270440   12.130603    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.073048    6.026069   14.264671    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.463682    6.025894   14.296482    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.441695    4.511470   16.446521    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.838851    4.509441   16.414576    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.107269    5.248014   18.593236    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.762914    5.230705   18.576425    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.008688    6.008787   20.669201    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.438346    5.986709   20.644937    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.518861    0.008608   10.007528    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.793003    2.247965   10.038518    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.089483    3.017828   12.183533    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.755436    0.752234   12.140698    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.082032    1.479596   14.276160    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.393135    3.763291   14.290157    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.443283   -0.027433   16.416110    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.765751    2.238618   16.435878    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.062202    2.993372   18.556923    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.724017    0.727198   18.588259    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.101967    1.428677   20.650835    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.364670    3.746959   20.663256    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.092880    4.545502   10.044465    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.403601    5.279373   12.123400    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.698953    6.033227   14.283303    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.064793    4.508489   16.406183    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.360553    5.262206   18.537132    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.690137    6.012153   20.690137    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.191640    2.272666   22.591880    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.193655    3.997988    8.123796    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.278025    5.419977   22.560028    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.017633    0.380234    5.697343    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.154677    6.123502    3.252340    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.807658    1.018468   26.381542    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.449887    5.795525   24.511654    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.288499    1.632501    5.340176    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.844927    3.724541    4.081395    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.680664    2.473843   27.511110    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.714084    2.354240   22.609490    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.171352    3.058370    8.169906    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.130472    0.184696    8.097746    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.946159    4.648506   25.219480    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.994613    3.457855   25.790120    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.323114    2.610431    4.789212    ( 0.0000,  0.0000,  0.0000)
  70 Cl     6.989946    5.234222    4.625880    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.698580    0.380120   26.119308    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:56:19 -4738.052256  -2.58
iter:   2 11:57:06 -4738.071651  -3.23  -2.54
iter:   3 11:57:54 -4737.872905c -3.84  -2.55
iter:   4 11:58:40 -4737.847318c -4.55  -2.82
iter:   5 11:59:27 -4737.839370c -4.11  -3.03
iter:   6 12:00:15 -4737.836800c -4.50  -3.26
iter:   7 12:01:03 -4737.839425c -4.93  -3.47
iter:   8 12:01:51 -4737.835068c -4.73  -3.54
iter:   9 12:02:38 -4737.835024c -5.84  -3.91
iter:  10 12:03:27 -4737.834959c -6.29  -3.96
iter:  11 12:04:15 -4737.834853c -6.46  -4.05c
iter:  12 12:05:03 -4737.834792c -6.25  -4.09c
iter:  13 12:05:52 -4737.834779c -7.20  -4.35c
iter:  14 12:06:40 -4737.834769c -6.90  -4.44c
iter:  15 12:07:28 -4737.834763c -7.72c -4.66c

Converged after 15 iterations.

Dipole moment: (-3.914887, -28.709832, -0.031144) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +503.167253
Potential:     -533.067293
External:        +0.000000
XC:            -4707.056210
Entropy (-ST):   -0.536763
Local:           -0.610131
--------------------------
Free energy:   -4738.103145
Extrapolated:  -4737.834763

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.68582    1.38623
  0   359      1.74382    1.11680
  0   360      1.82625    0.71345
  0   361      1.98473    0.20415

  1   358      1.20803    1.99258
  1   359      1.28030    1.98477
  1   360      1.54718    1.80069
  1   361      1.78415    0.91589


Fermi level: 1.76729

No gap

Forces in eV/Ang:
  0 Cu    0.00894   -0.01828    0.00030
  1 Cu    0.00602   -0.01175    0.01242
  2 Cu    0.00602    0.00961   -0.00100
  3 Cu    0.01005   -0.00852    0.02141
  4 Cu    0.00464   -0.01273   -0.00901
  5 Cu   -0.00585   -0.00081    0.01297
  6 Cu    0.00519    0.01282   -0.01413
  7 Cu    0.00048    0.00311   -0.00888
  8 Cu   -0.00125   -0.00724   -0.00555
  9 Cu    0.00063    0.01079   -0.00043
 10 Cu   -0.00462    0.00228   -0.01825
 11 Cu    0.00417    0.00915   -0.00415
 12 Cu    0.00780   -0.00493   -0.00988
 13 Cu   -0.00440    0.00258   -0.00150
 14 Cu    0.01695   -0.00085    0.00102
 15 Cu   -0.01429   -0.01136    0.02361
 16 Cu    0.01897   -0.01313    0.01301
 17 Cu    0.00183   -0.01113   -0.00759
 18 Cu    0.01246   -0.00707    0.01099
 19 Cu    0.01101    0.00297    0.00662
 20 Cu   -0.01340   -0.00610   -0.00820
 21 Cu    0.00324   -0.00396   -0.01754
 22 Cu   -0.00314    0.00631   -0.02639
 23 Cu   -0.00505   -0.00902   -0.01144
 24 Cu    0.00745    0.01583    0.00096
 25 Cu   -0.00878    0.00060    0.01610
 26 Cu    0.00662    0.00622    0.00802
 27 Cu    0.00532    0.00415   -0.01356
 28 Cu    0.01156    0.00371   -0.01250
 29 Cu    0.00150    0.00961   -0.00395
 30 Cu    0.01083    0.00702    0.00508
 31 Cu   -0.01061    0.00339    0.01470
 32 Cu    0.00558   -0.01781   -0.00991
 33 Cu   -0.01555    0.00580    0.01946
 34 Cu   -0.01133    0.02630   -0.02243
 35 Cu   -0.01417   -0.01511   -0.01177
 36 Cu   -0.01257   -0.00196   -0.00670
 37 Cu   -0.00393    0.00471   -0.01057
 38 Cu   -0.00694    0.01124   -0.00305
 39 Cu    0.00903    0.00870    0.00681
 40 Cu   -0.01055    0.00200    0.00156
 41 Cu   -0.00077   -0.00307   -0.02263
 42 Cu    0.00051    0.00385    0.01548
 43 Cu   -0.01500   -0.00579    0.01084
 44 Cu    0.00733    0.02035    0.01647
 45 Cu    0.00480   -0.00704   -0.00539
 46 Cu   -0.02524    0.00133    0.00143
 47 Cu   -0.00326   -0.02173    0.00999
 48 Cu    0.00319    0.01998    0.00818
 49 Cu   -0.00948   -0.00764    0.00758
 50 Cu   -0.00986   -0.00516    0.02389
 51 Cu   -0.00891    0.00396    0.02433
 52 Cu    0.00992   -0.02582    0.02126
 53 Cu    0.00685    0.00158   -0.00513
 54 Cl    0.00193    0.00932    0.00967
 55 Cl   -0.00637   -0.00943   -0.01358
 56 Cl    0.03238   -0.01152    0.07485
 57 Cl   -0.04664   -0.02305    0.01105
 58 Cl    0.02350    0.01660   -0.07159
 59 Cl   -0.01469    0.04439    0.03289
 60 Cl   -0.06317    0.09625   -0.04419
 61 Cl    0.02658   -0.01330   -0.02425
 62 Cl    0.07129    0.03436   -0.01457
 63 Cl   -0.01849   -0.08172    0.13400
 64 Cl   -0.02916    0.00376   -0.00384
 65 Cl   -0.04142    0.00459   -0.04249
 66 Cl    0.00090    0.01519   -0.02136
 67 Cl    0.08002   -0.05100    0.02747
 68 Cl    0.01073    0.05187   -0.14469
 69 Cl   -0.06927   -0.05911    0.01746
 70 Cl   -0.01290   -0.03113    0.08011
 71 Cl    0.06307    0.01283   -0.03257

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.808663    0.002275   10.029026    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.165853    2.251721    9.983407    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.235762   -0.010381   10.115676    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.554858    2.241269   10.048945    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.852796    3.008328   12.138404    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.565196    0.751434   12.146751    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.468887    3.000441   12.132996    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.161259    0.761491   12.146467    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.464346    1.494049   14.302706    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.762022    3.758784   14.292543    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.848688    1.485360   14.301139    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.158505    3.747205   14.290846    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.830459   -0.030677   16.454524    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.137530    2.237095   16.442906    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.212309   -0.024531   16.454838    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.521884    2.239193   16.408289    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.807390    2.997588   18.562610    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.519838    0.740253   18.574548    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.437121    2.985543   18.587729    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.142655    0.734690   18.596919    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.443573    1.469360   20.776823    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.736482    3.760511   20.717937    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.786445    1.441370   20.689533    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.138041    3.770775   20.713279    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.489142    4.548074   10.034498    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.844011    4.553148   10.024676    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.158583    5.263529   12.183362    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.767459    5.270131   12.127370    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.072987    6.025937   14.263364    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.461633    6.026963   14.295391    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.440295    4.511561   16.446146    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.836255    4.508663   16.415166    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.108208    5.246889   18.590591    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.762451    5.232583   18.577618    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.009755    6.008110   20.668714    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.436742    5.985460   20.646061    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.516952    0.007303   10.012782    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.788671    2.247289   10.038019    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.088122    3.018020   12.182361    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.753147    0.751417   12.141717    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.080058    1.480762   14.274851    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.393629    3.762621   14.289113    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.445058   -0.025841   16.416738    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.763795    2.241552   16.435814    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.061165    2.994421   18.556142    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.722804    0.727117   18.587348    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.099333    1.428589   20.650233    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.364674    3.746484   20.662468    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.088696    4.541794   10.039799    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.400229    5.277188   12.120653    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.698447    6.031827   14.285080    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.063313    4.509730   16.404123    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.358804    5.262567   18.534573    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.690237    6.009821   20.684616    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.193427    2.265458   22.596480    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.189643    3.997217    8.122055    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.276554    5.416916   22.558028    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.042860    0.366393    5.699704    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.147724    6.116568    3.219444    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.835734    1.045641   26.411877    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.462693    5.821748   24.484649    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.285482    1.642113    5.315321    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.857709    3.695417    4.089649    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.683692    2.489244   27.546037    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.719744    2.345716   22.611199    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.175556    3.050137    8.165974    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.135463    0.175223    8.096993    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.942884    4.664348   25.232882    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.992202    3.443350   25.801870    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.314394    2.589980    4.769950    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.010308    5.236722    4.628689    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.722389    0.407106   26.127663    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:08:44 -4737.891675  -2.93
iter:   2 12:09:33 -4737.902065  -3.83  -2.82
iter:   3 12:10:22 -4737.861076c -4.38  -2.79
iter:   4 12:11:09 -4737.846584c -4.50  -3.00
iter:   5 12:11:57 -4737.845562c -4.81  -3.29
iter:   6 12:12:50 -4737.845654c -4.52  -3.38
iter:   7 12:13:38 -4737.844285c -5.83  -3.56
iter:   8 12:14:26 -4737.843514c -5.02  -3.73
iter:   9 12:15:14 -4737.843437c -6.55  -4.08c
iter:  10 12:16:01 -4737.843640c -6.15  -4.16c
iter:  11 12:16:49 -4737.843344c -6.54  -3.99
iter:  12 12:17:37 -4737.843342c -6.89  -4.27c
iter:  13 12:18:46 -4737.843331c -7.80c -4.58c

Converged after 13 iterations.

Dipole moment: (-2.963536, -27.899062, -0.032981) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +501.714754
Potential:     -531.945297
External:        +0.000000
XC:            -4706.722800
Entropy (-ST):   -0.536973
Local:           -0.621502
--------------------------
Free energy:   -4738.111817
Extrapolated:  -4737.843331

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.68010    1.38635
  0   359      1.73820    1.11648
  0   360      1.82057    0.71341
  0   361      1.97880    0.20457

  1   358      1.20211    1.99259
  1   359      1.27537    1.98465
  1   360      1.54085    1.80184
  1   361      1.77840    0.91621


Fermi level: 1.76160

No gap

Forces in eV/Ang:
  0 Cu    0.01555   -0.01289   -0.01320
  1 Cu    0.01469   -0.01083    0.00077
  2 Cu    0.00164    0.00734   -0.01080
  3 Cu    0.00829   -0.00536    0.00582
  4 Cu   -0.00281   -0.01601   -0.01005
  5 Cu   -0.01010    0.00122    0.02492
  6 Cu    0.01088    0.01408   -0.00882
  7 Cu   -0.00087    0.00362   -0.01378
  8 Cu   -0.00724   -0.01151   -0.00412
  9 Cu   -0.00371    0.00841    0.00841
 10 Cu   -0.00654   -0.00333   -0.01372
 11 Cu    0.00128    0.01607   -0.00771
 12 Cu    0.00123   -0.00784   -0.01083
 13 Cu    0.00255    0.00445    0.00055
 14 Cu    0.01213   -0.00686    0.00022
 15 Cu   -0.01157   -0.01616    0.02541
 16 Cu    0.01792   -0.00653    0.02301
 17 Cu    0.00843   -0.01710   -0.00586
 18 Cu    0.00877   -0.00587    0.00484
 19 Cu    0.01287   -0.00407    0.00160
 20 Cu   -0.01533    0.00227   -0.00841
 21 Cu    0.00966   -0.00744   -0.00869
 22 Cu    0.00248    0.00093   -0.02599
 23 Cu   -0.00592   -0.01087   -0.01209
 24 Cu    0.01066    0.00743   -0.00373
 25 Cu   -0.00398    0.00451    0.01642
 26 Cu    0.01459    0.01191    0.00485
 27 Cu    0.01014    0.00008   -0.00714
 28 Cu    0.00888    0.00628   -0.01064
 29 Cu    0.00908    0.00671   -0.00278
 30 Cu    0.01495    0.01168    0.00474
 31 Cu   -0.00065    0.00992    0.00883
 32 Cu   -0.00006   -0.01611   -0.00379
 33 Cu   -0.01846    0.00164    0.01197
 34 Cu   -0.02358    0.02608   -0.02407
 35 Cu   -0.00835   -0.01286   -0.01886
 36 Cu   -0.01894   -0.00171   -0.02795
 37 Cu    0.00330    0.00591   -0.01899
 38 Cu   -0.01041    0.00787   -0.00599
 39 Cu    0.01370    0.00879    0.01025
 40 Cu   -0.00553   -0.00172    0.00324
 41 Cu   -0.00598    0.00090   -0.02429
 42 Cu   -0.01049    0.00258    0.00975
 43 Cu   -0.01173   -0.01237    0.00848
 44 Cu    0.00762    0.02091    0.01614
 45 Cu    0.00655   -0.00457   -0.00646
 46 Cu   -0.02362    0.00446    0.00481
 47 Cu   -0.00776   -0.02276    0.00835
 48 Cu    0.00370    0.02330    0.00398
 49 Cu   -0.00775   -0.00625    0.01942
 50 Cu   -0.01330   -0.00107    0.01546
 51 Cu   -0.00963    0.00478    0.02794
 52 Cu    0.01376   -0.02734    0.02531
 53 Cu    0.00279    0.00147    0.00548
 54 Cl    0.00529    0.02647   -0.00642
 55 Cl   -0.00564   -0.01478   -0.00938
 56 Cl    0.03827   -0.01919    0.08152
 57 Cl   -0.07519   -0.01670    0.00999
 58 Cl   -0.03428   -0.03198   -0.01154
 59 Cl   -0.03129    0.06170    0.04284
 60 Cl    0.06131    0.01490    0.00043
 61 Cl    0.05531   -0.04622   -0.01806
 62 Cl    0.05601    0.01393    0.00303
 63 Cl    0.00665   -0.02188    0.06638
 64 Cl   -0.03976    0.01067   -0.01161
 65 Cl   -0.05435    0.00302   -0.02887
 66 Cl   -0.00409    0.02004   -0.00402
 67 Cl   -0.01143    0.03543   -0.02760
 68 Cl   -0.00170    0.02772   -0.09551
 69 Cl   -0.02783   -0.03985    0.00433
 70 Cl    0.03522    0.00406    0.03514
 71 Cl    0.06969    0.00940   -0.03802

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.802863   -0.008716   10.025615    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.146339    2.242420    9.994940    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.227938   -0.014916   10.124366    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.544035    2.229861   10.060163    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.849866    3.006942   12.141385    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.561963    0.746233   12.141569    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.458980    2.998031   12.126390    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.153764    0.756514   12.154625    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.466852    1.497632   14.302950    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.762678    3.766188   14.278194    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.845699    1.487160   14.297359    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.160892    3.741184   14.295081    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.834229   -0.026323   16.454626    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.129170    2.236062   16.443297    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.215455   -0.016545   16.452614    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.512923    2.243710   16.402987    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.804384    2.994009   18.554501    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.510392    0.745120   18.573678    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.438348    2.984019   18.593831    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.138061    0.741960   18.603573    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.444304    1.456540   20.789499    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.731794    3.754354   20.718634    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.775315    1.443995   20.692099    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.135052    3.761804   20.715381    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.469620    4.548668   10.028104    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.827123    4.542161   10.015715    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.139594    5.254413   12.185823    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.753276    5.268894   12.114439    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.072744    6.025407   14.258137    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.453439    6.031238   14.291029    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.434693    4.511922   16.444646    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.825870    4.505551   16.417524    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.111960    5.242389   18.580010    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.760597    5.240091   18.582387    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.014025    6.005403   20.666768    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.430327    5.980462   20.650555    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.509314    0.002082   10.033798    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.771343    2.244586   10.036027    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.082678    3.018789   12.177672    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.743990    0.748151   12.145793    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.072160    1.485429   14.269617    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.395603    3.759941   14.284937    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.452154   -0.019473   16.419250    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.755973    2.253290   16.435557    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.057020    2.998615   18.553016    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.717954    0.726793   18.583703    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.088799    1.428240   20.647822    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.364691    3.744584   20.659316    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.071962    4.526960   10.021134    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.386743    5.268445   12.109667    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.696425    6.026227   14.292187    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.057393    4.514692   16.395885    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.351809    5.264008   18.524337    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.690638    6.000491   20.662533    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.200575    2.236626   22.614878    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.173597    3.994134    8.115090    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.270667    5.404673   22.550029    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.143767    0.311029    5.709146    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.119911    6.088834    3.087858    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.948037    1.154333   26.533215    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.513914    5.926640   24.376629    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.273411    1.680558    5.215901    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.908835    3.578919    4.122667    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.695804    2.550851   27.685745    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.742386    2.311618   22.618033    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.192369    3.017207    8.150246    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.155427    0.137334    8.093982    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.929786    4.727716   25.286493    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.982557    3.385330   25.848874    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.279514    2.508177    4.692903    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.091756    5.246723    4.639923    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.817626    0.515048   26.161085    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:20:01 -4738.702132  -1.71
iter:   2 12:20:55 -4739.108833  -2.40  -2.12
iter:   3 12:21:44 -4738.767919  -2.70  -2.14
iter:   4 12:22:31 -4738.025105  -3.22  -2.19
iter:   5 12:23:19 -4737.883198  -3.94  -2.46
iter:   6 12:24:07 -4737.838412c -3.47  -2.64
iter:   7 12:24:55 -4737.821086c -3.89  -2.83
iter:   8 12:25:43 -4737.821971c -4.30  -3.06
iter:   9 12:26:32 -4737.813817c -5.16  -3.20
iter:  10 12:27:21 -4737.813800c -4.57  -3.34
iter:  11 12:28:10 -4737.811102c -4.77  -3.31
iter:  12 12:28:58 -4737.808805c -5.34  -3.52
iter:  13 12:29:47 -4737.808740c -5.93  -3.84
iter:  14 12:30:35 -4737.808693c -5.92  -3.91
iter:  15 12:31:24 -4737.808760c -6.54  -4.12c
iter:  16 12:32:15 -4737.808739c -6.92  -4.23c
iter:  17 12:33:03 -4737.808687c -6.47  -4.17c
iter:  18 12:33:52 -4737.808677c -7.12  -4.31c
iter:  19 12:34:41 -4737.808675c -6.35  -4.39c
iter:  20 12:35:29 -4737.808669c -7.82c -4.75c

Converged after 20 iterations.

Dipole moment: (0.595049, -23.662668, -0.053572) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +495.541114
Potential:     -527.333933
External:        +0.000000
XC:            -4705.139352
Entropy (-ST):   -0.539949
Local:           -0.606523
--------------------------
Free energy:   -4738.078643
Extrapolated:  -4737.808669

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.65504    1.38371
  0   359      1.71270    1.11560
  0   360      1.79466    0.71447
  0   361      1.95189    0.20685

  1   358      1.17555    1.99266
  1   359      1.25342    1.98407
  1   360      1.51328    1.80518
  1   361      1.75196    0.91995


Fermi level: 1.73592

No gap

Forces in eV/Ang:
  0 Cu    0.04157    0.00911   -0.05815
  1 Cu    0.05092   -0.00261   -0.03592
  2 Cu   -0.01772   -0.00031   -0.03377
  3 Cu   -0.00615    0.01325   -0.05264
  4 Cu   -0.03163   -0.02944   -0.01582
  5 Cu   -0.02858    0.00926    0.07107
  6 Cu    0.03128    0.01610    0.01204
  7 Cu   -0.00309    0.00846   -0.03239
  8 Cu   -0.03090   -0.02708    0.00577
  9 Cu   -0.02198   -0.00160    0.04922
 10 Cu   -0.01422   -0.02528    0.01164
 11 Cu   -0.01084    0.04250   -0.01843
 12 Cu   -0.02450   -0.01964   -0.01614
 13 Cu    0.03072    0.01177    0.00326
 14 Cu   -0.00841   -0.03048   -0.00644
 15 Cu   -0.00049   -0.03292    0.02918
 16 Cu    0.01128    0.01968    0.06917
 17 Cu    0.03478   -0.03994    0.00468
 18 Cu   -0.00571    0.00003   -0.01002
 19 Cu    0.01877   -0.03205   -0.01137
 20 Cu   -0.02450    0.03598   -0.00476
 21 Cu    0.03004   -0.01505    0.02316
 22 Cu    0.02467   -0.02139   -0.01834
 23 Cu   -0.00482   -0.01861   -0.01059
 24 Cu    0.01465   -0.03042   -0.01539
 25 Cu    0.01608    0.01568    0.02185
 26 Cu    0.04436    0.03533   -0.00601
 27 Cu    0.02710   -0.01806    0.01810
 28 Cu   -0.00095    0.01520    0.00197
 29 Cu    0.03916   -0.00663    0.00613
 30 Cu    0.03101    0.02990   -0.00338
 31 Cu    0.03772    0.03393   -0.01937
 32 Cu   -0.02125   -0.00856    0.02450
 33 Cu   -0.03031   -0.01535   -0.01774
 34 Cu   -0.07285    0.02446   -0.02590
 35 Cu    0.01235   -0.00520   -0.03242
 36 Cu   -0.04583    0.00170   -0.10785
 37 Cu    0.03190    0.00825   -0.04054
 38 Cu   -0.02586   -0.00853   -0.01601
 39 Cu    0.03102    0.00951    0.02449
 40 Cu    0.01376   -0.01582    0.01340
 41 Cu   -0.02625    0.01793   -0.02307
 42 Cu   -0.05499   -0.00332   -0.01732
 43 Cu    0.00174   -0.03726   -0.00789
 44 Cu    0.00723    0.02156    0.02301
 45 Cu    0.01439    0.00743   -0.00270
 46 Cu   -0.01627    0.01502    0.02124
 47 Cu   -0.02629   -0.02942   -0.00005
 48 Cu    0.00968    0.02958   -0.00855
 49 Cu   -0.00094   -0.00127    0.06738
 50 Cu   -0.02675    0.01564   -0.01476
 51 Cu   -0.01143    0.00819    0.03735
 52 Cu    0.02590   -0.03269    0.04731
 53 Cu   -0.00991    0.00243    0.05285
 54 Cl    0.01474    0.06473   -0.05333
 55 Cl    0.00042   -0.02500    0.01998
 56 Cl    0.05423   -0.03670    0.09795
 57 Cl   -0.21521    0.15259   -0.06202
 58 Cl   -0.25497   -0.21197    0.36266
 59 Cl   -0.06825    0.03647    0.02121
 60 Cl    0.47131   -0.34955    0.29953
 61 Cl    0.16452   -0.23100    0.06765
 62 Cl   -0.18654   -0.08597    0.06387
 63 Cl    0.08024    0.14115   -0.30502
 64 Cl   -0.05569    0.03261   -0.04570
 65 Cl   -0.07986    0.00903    0.03775
 66 Cl   -0.01896    0.02940    0.04601
 67 Cl   -0.42508    0.38928   -0.33632
 68 Cl   -0.07279   -0.12702    0.29718
 69 Cl    0.19954    0.10018   -0.03473
 70 Cl    0.26779    0.21456   -0.34590
 71 Cl    0.07800   -0.05734   -0.06688

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.807154   -0.000584   10.028139    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.160777    2.249302    9.986408    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.233727   -0.011560   10.117937    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.552042    2.238301   10.051863    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.852034    3.007967   12.139179    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.564355    0.750081   12.145403    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.466310    2.999814   12.131278    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.159309    0.760197   12.148589    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.464998    1.494981   14.302769    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.762193    3.760710   14.288810    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.847911    1.485828   14.300156    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.159126    3.745639   14.291948    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.831440   -0.029545   16.454550    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.135356    2.236827   16.443008    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.213127   -0.022453   16.454259    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.519553    2.240368   16.406910    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.806608    2.996657   18.560501    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.517381    0.741519   18.574322    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.437440    2.985146   18.589316    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.141460    0.736581   18.598650    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.443763    1.466025   20.780121    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.735263    3.758909   20.718118    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.783550    1.442053   20.690200    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.137264    3.768441   20.713826    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.484064    4.548228   10.032835    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.839618    4.550290   10.022345    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.153643    5.261158   12.184002    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.763769    5.269809   12.124006    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.072924    6.025799   14.262004    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.459502    6.028075   14.294256    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.438837    4.511655   16.445756    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.833553    4.507854   16.415779    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.109184    5.245718   18.587838    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.761969    5.234536   18.578858    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.010866    6.007406   20.668208    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.435073    5.984160   20.647230    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.514965    0.005945   10.018249    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.784163    2.246586   10.037501    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.086706    3.018220   12.181141    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.750765    0.750568   12.142777    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.078003    1.481976   14.273490    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.394142    3.761924   14.288027    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.446904   -0.024184   16.417391    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.761760    2.244605   16.435747    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.060087    2.995512   18.555329    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.721542    0.727033   18.586400    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.096593    1.428498   20.649606    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.364679    3.745990   20.661648    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.084343    4.537935   10.034943    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.396721    5.274913   12.117795    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.697921    6.030370   14.286928    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.061773    4.511021   16.401980    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.356984    5.262942   18.531910    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.690341    6.007394   20.678872    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.195287    2.257958   22.601266    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.185469    3.996415    8.120243    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.275022    5.413731   22.555947    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.069109    0.351992    5.702160    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.140489    6.109354    3.185214    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.864947    1.073915   26.443440    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.476017    5.849034   24.456550    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.282342    1.652114    5.289459    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.871008    3.665112    4.098238    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.686843    2.505270   27.582379    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.725634    2.336846   22.612977    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.179929    3.041571    8.161882    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.140656    0.165367    8.096210    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.939477    4.680831   25.246828    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.989693    3.428257   25.814097    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.305321    2.568701    4.749908    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.031495    5.239324    4.631611    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.747163    0.435185   26.136357    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:37:05 -4738.211077  -2.01
iter:   2 12:37:52 -4738.157553  -3.03  -2.38
iter:   3 12:38:40 -4738.072528c -3.48  -2.42
iter:   4 12:39:34 -4737.898950c -3.60  -2.47
iter:   5 12:40:23 -4737.867050c -3.61  -2.73
iter:   6 12:41:12 -4737.864194c -3.68  -2.88
iter:   7 12:42:01 -4737.858066c -4.85  -3.10
iter:   8 12:42:49 -4737.848638c -4.01  -3.22
iter:   9 12:43:38 -4737.847929c -5.47  -3.55
iter:  10 12:44:26 -4737.847197c -5.63  -3.62
iter:  11 12:45:15 -4737.846509c -6.07  -3.66
iter:  12 12:46:05 -4737.846151c -5.49  -3.78
iter:  13 12:46:54 -4737.846107c -6.42  -3.98
iter:  14 12:47:43 -4737.846175c -6.32  -4.08c
iter:  15 12:48:32 -4737.846097c -6.52  -4.14c
iter:  16 12:49:21 -4737.846087c -6.53  -4.38c
iter:  17 12:50:11 -4737.846073c -7.21  -4.42c
iter:  18 12:51:00 -4737.846075c -7.12  -4.40c
iter:  19 12:51:49 -4737.846058c -7.16  -4.64c
iter:  20 12:52:38 -4737.846056c -8.48c -5.02c

Converged after 20 iterations.

Dipole moment: (-1.999042, -26.936671, -0.037760) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +500.353826
Potential:     -530.954006
External:        +0.000000
XC:            -4706.369239
Entropy (-ST):   -0.537366
Local:           -0.607954
--------------------------
Free energy:   -4738.114739
Extrapolated:  -4737.846056

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.67554    1.38604
  0   359      1.73357    1.11648
  0   360      1.81582    0.71394
  0   361      1.97384    0.20519

  1   358      1.19714    1.99262
  1   359      1.27165    1.98451
  1   360      1.53562    1.80290
  1   361      1.77355    0.91725


Fermi level: 1.75697

No gap

Forces in eV/Ang:
  0 Cu    0.02310   -0.00731   -0.02357
  1 Cu    0.02434   -0.00808   -0.00773
  2 Cu   -0.00346    0.00521   -0.01363
  3 Cu    0.00371   -0.00010   -0.00730
  4 Cu   -0.01014   -0.01948   -0.01157
  5 Cu   -0.01521    0.00324    0.03664
  6 Cu    0.01625    0.01432   -0.00312
  7 Cu   -0.00127    0.00494   -0.01825
  8 Cu   -0.01330   -0.01573   -0.00139
  9 Cu   -0.00859    0.00574    0.01935
 10 Cu   -0.00850   -0.00917   -0.00696
 11 Cu   -0.00201    0.02307   -0.01071
 12 Cu   -0.00558   -0.01106   -0.01246
 13 Cu    0.00997    0.00638    0.00107
 14 Cu    0.00657   -0.01328   -0.00199
 15 Cu   -0.00864   -0.02059    0.02613
 16 Cu    0.01655    0.00006    0.03570
 17 Cu    0.01550   -0.02359   -0.00269
 18 Cu    0.00499   -0.00405    0.00164
 19 Cu    0.01415   -0.01147   -0.00131
 20 Cu   -0.01796    0.01107   -0.00746
 21 Cu    0.01492   -0.00979    0.00089
 22 Cu    0.00826   -0.00508   -0.02407
 23 Cu   -0.00558   -0.01298   -0.01151
 24 Cu    0.01086   -0.00279   -0.00532
 25 Cu    0.00202    0.00715    0.01924
 26 Cu    0.02224    0.01809    0.00231
 27 Cu    0.01461   -0.00466   -0.00051
 28 Cu    0.00613    0.00867   -0.00739
 29 Cu    0.01691    0.00321   -0.00009
 30 Cu    0.01923    0.01659    0.00239
 31 Cu    0.00953    0.01652    0.00115
 32 Cu   -0.00525   -0.01397    0.00434
 33 Cu   -0.02192   -0.00292    0.00451
 34 Cu   -0.03681    0.02593   -0.02425
 35 Cu   -0.00262   -0.01096   -0.02271
 36 Cu   -0.02680   -0.00108   -0.04650
 37 Cu    0.01182    0.00715   -0.02318
 38 Cu   -0.01471    0.00355   -0.00816
 39 Cu    0.01789    0.00887    0.01392
 40 Cu   -0.00080   -0.00571    0.00580
 41 Cu   -0.01139    0.00548   -0.02391
 42 Cu   -0.02246    0.00082    0.00237
 43 Cu   -0.00818   -0.01891    0.00372
 44 Cu    0.00706    0.02110    0.01872
 45 Cu    0.00878   -0.00145   -0.00483
 46 Cu   -0.02158    0.00721    0.00866
 47 Cu   -0.01253   -0.02443    0.00612
 48 Cu    0.00527    0.02422    0.00218
 49 Cu   -0.00570   -0.00445    0.03184
 50 Cu   -0.01692    0.00350    0.00741
 51 Cu   -0.01007    0.00592    0.03006
 52 Cu    0.01695   -0.02855    0.03179
 53 Cu   -0.00092    0.00156    0.01794
 54 Cl    0.00583    0.03910   -0.02228
 55 Cl   -0.00356   -0.01864   -0.00096
 56 Cl    0.04197   -0.02410    0.08843
 57 Cl   -0.10330    0.01557   -0.00359
 58 Cl   -0.08286   -0.07180    0.06902
 59 Cl   -0.04690    0.05301    0.03169
 60 Cl    0.16632   -0.07490    0.06749
 61 Cl    0.07287   -0.08321   -0.00117
 62 Cl    0.00581   -0.00377    0.01961
 63 Cl    0.02427    0.01716   -0.01785
 64 Cl   -0.04314    0.01748   -0.02204
 65 Cl   -0.06154    0.00352   -0.01122
 66 Cl   -0.00757    0.02438    0.00833
 67 Cl   -0.11773    0.12520   -0.10293
 68 Cl   -0.01942   -0.00681   -0.01303
 69 Cl    0.01770   -0.01356   -0.00083
 70 Cl    0.08858    0.05541   -0.04519
 71 Cl    0.08039   -0.01422   -0.04929

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.804410   -0.009835   10.028195    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.155368    2.240818    9.998380    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.229567   -0.016696   10.117793    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.547375    2.230633   10.053144    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.846717    3.003564   12.138254    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.559671    0.745843   12.145651    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.462671    2.997391   12.132933    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.154879    0.755957   12.150952    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.464472    1.492934   14.302484    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.761758    3.762457   14.285739    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.845520    1.485408   14.297462    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.157665    3.744586   14.291804    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.829592   -0.029765   16.451874    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.132126    2.236653   16.443491    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.212794   -0.020349   16.450321    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.515259    2.240189   16.406462    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.805409    2.996704   18.560142    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.511944    0.742054   18.571982    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.436927    2.985469   18.588922    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.139243    0.738177   18.600787    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.442358    1.461416   20.781590    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.735387    3.760542   20.711738    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.778890    1.443065   20.683259    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.135765    3.767255   20.707138    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.478415    4.543091   10.033069    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.831047    4.543794   10.020645    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.148139    5.256325   12.182308    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.759625    5.265963   12.120715    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.071683    6.025351   14.259350    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.456428    6.028094   14.290119    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.438846    4.512842   16.443733    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.829929    4.508161   16.416292    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.109390    5.245599   18.580650    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.757582    5.239680   18.583398    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.012799    6.010089   20.672271    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.432366    5.983912   20.647209    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.508824    0.000564   10.022398    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.778068    2.241881   10.036682    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.080898    3.016892   12.175860    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.747667    0.746745   12.143541    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.075332    1.482237   14.269060    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.392041    3.760870   14.282163    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.444020   -0.022780   16.418078    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.757909    2.246435   16.433253    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.057795    3.001557   18.552549    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.718347    0.729992   18.581405    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.091536    1.432672   20.645607    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.363707    3.747140   20.657925    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.076297    4.532454   10.028048    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.391009    5.269890   12.115993    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.694439    6.027330   14.287821    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.058775    4.513581   16.402740    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.354601    5.263111   18.531980    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.690807    6.006656   20.670533    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.195038    2.264080   22.599802    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.182259    3.980830    8.122642    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.290199    5.399219   22.561881    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.116988    0.338483    5.719935    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.135250    6.083597    3.174349    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.904917    1.125529   26.461866    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.525400    5.897619   24.385324    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.273182    1.666019    5.263770    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.899696    3.620693    4.170025    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.681743    2.539535   27.620921    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.741320    2.319842   22.603843    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.172479    3.030163    8.158551    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.144688    0.150420    8.100880    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.950836    4.726457   25.234993    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.988347    3.407264   25.817210    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.297354    2.530482    4.756984    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.066646    5.249976    4.673990    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.777865    0.470557   26.107684    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:53:54 -4737.975883  -2.48
iter:   2 12:54:43 -4738.017036  -3.39  -2.62
iter:   3 12:55:32 -4737.896792c -3.98  -2.58
iter:   4 12:56:20 -4737.866654c -3.91  -2.79
iter:   5 12:57:09 -4737.864072c -4.65  -3.08
iter:   6 12:57:57 -4737.865138c -3.97  -3.15
iter:   7 12:58:55 -4737.858704c -5.01  -3.35
iter:   8 12:59:44 -4737.857898c -4.80  -3.62
iter:   9 13:00:40 -4737.857611c -6.16  -3.90
iter:  10 13:01:28 -4737.858152c -5.78  -3.97
iter:  11 13:02:17 -4737.857477c -5.92  -3.78
iter:  12 13:03:07 -4737.857409c -6.83  -4.18c
iter:  13 13:03:56 -4737.857371c -7.03  -4.36c
iter:  14 13:04:45 -4737.857327c -6.44  -4.43c
iter:  15 13:05:46 -4737.857323c -7.90c -4.64c

Converged after 15 iterations.

Dipole moment: (-0.579652, -24.991964, -0.052147) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +500.060020
Potential:     -530.753960
External:        +0.000000
XC:            -4706.285416
Entropy (-ST):   -0.537430
Local:           -0.609252
--------------------------
Free energy:   -4738.126039
Extrapolated:  -4737.857323

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.67396    1.38901
  0   359      1.73288    1.11554
  0   360      1.81483    0.71445
  0   361      1.97254    0.20597

  1   358      1.19488    1.99272
  1   359      1.27321    1.98414
  1   360      1.53470    1.80298
  1   361      1.77333    0.91403


Fermi level: 1.75609

No gap

Forces in eV/Ang:
  0 Cu    0.00878    0.01337   -0.02248
  1 Cu    0.02380    0.00843   -0.03370
  2 Cu   -0.00846    0.00151   -0.01304
  3 Cu   -0.00137    0.00622   -0.02378
  4 Cu   -0.00824   -0.01404   -0.00311
  5 Cu   -0.01200    0.00496    0.02538
  6 Cu    0.01700    0.00716   -0.00068
  7 Cu    0.00314    0.00571   -0.01802
  8 Cu   -0.02142   -0.00746    0.00455
  9 Cu   -0.01361   -0.00286    0.03132
 10 Cu   -0.00910   -0.00925    0.01262
 11 Cu   -0.00463    0.02062   -0.00549
 12 Cu   -0.00687   -0.00479   -0.00416
 13 Cu    0.01014    0.01067   -0.00536
 14 Cu   -0.00634   -0.02048   -0.00398
 15 Cu   -0.00147   -0.01128    0.01242
 16 Cu    0.00816    0.00233    0.02078
 17 Cu    0.02067   -0.01751   -0.00527
 18 Cu    0.00217   -0.00261   -0.01097
 19 Cu    0.01514   -0.02090   -0.01863
 20 Cu   -0.01250    0.02822   -0.00640
 21 Cu    0.00910   -0.01198    0.02258
 22 Cu    0.00491   -0.01377   -0.00785
 23 Cu   -0.00214   -0.01228   -0.00157
 24 Cu   -0.00125   -0.00905   -0.01283
 25 Cu    0.01890    0.00672    0.01568
 26 Cu    0.01984    0.02073    0.00510
 27 Cu    0.01300   -0.00195    0.00903
 28 Cu   -0.00024    0.00553    0.00551
 29 Cu    0.01909   -0.00145    0.01058
 30 Cu    0.01074    0.01445    0.00014
 31 Cu    0.01213    0.01257   -0.01327
 32 Cu   -0.01346   -0.00761    0.01863
 33 Cu   -0.00736   -0.00857   -0.02056
 34 Cu   -0.02979    0.00458   -0.00097
 35 Cu   -0.00075   -0.00026   -0.01926
 36 Cu   -0.00609   -0.00262   -0.04430
 37 Cu    0.01305    0.00178   -0.02447
 38 Cu   -0.00891   -0.00527   -0.00080
 39 Cu    0.01098    0.00790    0.00759
 40 Cu   -0.00050   -0.00604    0.01999
 41 Cu   -0.01487    0.00303    0.00688
 42 Cu   -0.01983   -0.00455   -0.00472
 43 Cu    0.00126   -0.01981    0.00097
 44 Cu    0.00828    0.00176    0.01388
 45 Cu    0.01487   -0.00932    0.00726
 46 Cu   -0.01745   -0.00277    0.01221
 47 Cu   -0.01517   -0.02003    0.02406
 48 Cu    0.01928    0.01589    0.00375
 49 Cu   -0.00056    0.00098    0.02914
 50 Cu   -0.01097    0.01021    0.00113
 51 Cu   -0.00448   -0.00005    0.01530
 52 Cu    0.01612   -0.01531    0.02633
 53 Cu   -0.00956    0.00375    0.03765
 54 Cl    0.02137    0.03555   -0.03238
 55 Cl   -0.00765   -0.01323    0.01769
 56 Cl    0.02317   -0.01266    0.02145
 57 Cl   -0.05454   -0.01036   -0.00143
 58 Cl   -0.09501   -0.07738    0.09634
 59 Cl    0.02381    0.01576    0.01056
 60 Cl    0.13332   -0.06404    0.07155
 61 Cl    0.02104   -0.05482    0.00154
 62 Cl   -0.09052   -0.04524    0.03029
 63 Cl    0.04456    0.05702   -0.11785
 64 Cl   -0.05045    0.02261   -0.01748
 65 Cl   -0.05594    0.00721    0.00684
 66 Cl   -0.01244    0.02456   -0.01128
 67 Cl   -0.11194    0.11034   -0.10927
 68 Cl   -0.03932   -0.05377    0.10058
 69 Cl    0.09187    0.03791   -0.01494
 70 Cl    0.09954    0.06697   -0.07730
 71 Cl    0.01360   -0.01456   -0.04299

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.803865   -0.014403   10.029197    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.156341    2.236167   10.003635    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.228625   -0.020448   10.116385    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.545874    2.227671   10.052183    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.843505    2.998412   12.138587    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.556367    0.743568   12.149221    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.463773    2.995405   12.134508    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.153826    0.753737   12.149946    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.461939    1.489372   14.302167    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.759454    3.762688   14.288670    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.843158    1.484535   14.297197    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.156211    3.746254   14.291713    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.827484   -0.030798   16.449419    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.131578    2.237165   16.442365    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.211395   -0.022618   16.446122    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.511962    2.237777   16.407478    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.805989    2.996614   18.560856    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.509829    0.739886   18.566521    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.438519    2.985676   18.583720    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.141032    0.736596   18.598842    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.439952    1.463459   20.775923    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.736515    3.764549   20.703998    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.775695    1.442595   20.671456    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.134732    3.766462   20.695994    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.479230    4.538319   10.034195    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.830391    4.540793   10.026610    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.149618    5.255086   12.183288    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.759693    5.263298   12.122156    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.070359    6.025507   14.259998    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.456762    6.027942   14.289487    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.440764    4.515204   16.443005    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.828231    4.509034   16.416343    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.108076    5.245275   18.577290    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.754247    5.243714   18.585643    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.011246    6.015245   20.678041    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.428933    5.985392   20.643776    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.505247   -0.003466   10.019046    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.777791    2.236544   10.034224    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.076367    3.014625   12.173614    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.748452    0.743339   12.143948    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.073251    1.480970   14.268290    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.387778    3.760249   14.280453    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.439077   -0.024296   16.419012    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.756034    2.243651   16.430876    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.058675    3.006855   18.551916    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.719013    0.730112   18.577057    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.086039    1.436290   20.639773    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.361540    3.745567   20.661230    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.075832    4.532327   10.029473    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.388909    5.266985   12.121336    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.690463    6.025572   14.288662    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.056000    4.514714   16.408194    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.355779    5.260771   18.539522    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.690335    6.008476   20.672094    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.197099    2.282103   22.589352    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.181075    3.964861    8.129922    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.311051    5.387667   22.568940    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.137145    0.338291    5.735908    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.138445    6.063293    3.206372    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.917154    1.146301   26.444194    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.560838    5.923048   24.344898    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.266608    1.667246    5.266246    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.908836    3.611126    4.237543    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.671935    2.553451   27.613358    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.743297    2.313666   22.589263    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.152464    3.031478    8.160285    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.138589    0.147164    8.102641    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.967035    4.753559   25.200537    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.987084    3.402640   25.806792    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.302218    2.514362    4.789691    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.079223    5.259177    4.716507    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.783845    0.474130   26.059243    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:07:05 -4737.916877  -2.75
iter:   2 13:07:53 -4737.917894  -3.87  -2.83
iter:   3 13:08:42 -4737.896477c -4.37  -2.85
iter:   4 13:09:30 -4737.873358c -4.00  -2.93
iter:   5 13:10:19 -4737.871758c -5.03  -3.33
iter:   6 13:11:07 -4737.872791c -4.34  -3.40
iter:   7 13:11:56 -4737.871399c -5.43  -3.55
iter:   8 13:12:52 -4737.869445c -5.07  -3.78
iter:   9 13:13:40 -4737.869396c -5.91  -3.96
iter:  10 13:14:28 -4737.869574c -6.07  -4.04c
iter:  11 13:15:16 -4737.869356c -5.98  -3.96
iter:  12 13:16:04 -4737.869260c -7.09  -4.18c
iter:  13 13:16:51 -4737.869251c -6.96  -4.42c
iter:  14 13:17:40 -4737.869257c -6.89  -4.56c
iter:  15 13:18:28 -4737.869261c -7.85c -4.74c

Converged after 15 iterations.

Dipole moment: (-0.393426, -24.247462, -0.053519) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +501.712276
Potential:     -531.965267
External:        +0.000000
XC:            -4706.746475
Entropy (-ST):   -0.536694
Local:           -0.601448
--------------------------
Free energy:   -4738.137609
Extrapolated:  -4737.869261

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.68039    1.39053
  0   359      1.74006    1.11358
  0   360      1.82135    0.71568
  0   361      1.97991    0.20490

  1   358      1.20064    1.99279
  1   359      1.28000    1.98413
  1   360      1.54271    1.80079
  1   361      1.78225    0.90343


Fermi level: 1.76288

No gap

Forces in eV/Ang:
  0 Cu   -0.01325    0.02322   -0.01035
  1 Cu    0.01189    0.01227   -0.04175
  2 Cu   -0.00691    0.00142   -0.01100
  3 Cu   -0.00205    0.00640   -0.02585
  4 Cu   -0.00064    0.00130    0.00479
  5 Cu   -0.00213    0.00285   -0.00265
  6 Cu    0.00569    0.00161    0.00167
  7 Cu    0.00561    0.00074   -0.01221
  8 Cu   -0.02027    0.00691    0.00143
  9 Cu   -0.00729   -0.01070    0.02031
 10 Cu   -0.00445   -0.00188    0.01491
 11 Cu   -0.00859    0.00706   -0.00523
 12 Cu   -0.00184    0.00571    0.00373
 13 Cu    0.00086    0.01169   -0.00659
 14 Cu   -0.01374   -0.01604    0.00132
 15 Cu    0.00736    0.00516    0.00099
 16 Cu   -0.00233   -0.00346   -0.00450
 17 Cu    0.01603   -0.00213   -0.00117
 18 Cu    0.00065   -0.00262   -0.01459
 19 Cu    0.00919   -0.01983   -0.02733
 20 Cu   -0.00652    0.02375   -0.01017
 21 Cu   -0.00786   -0.00295    0.03032
 22 Cu   -0.00773   -0.01967    0.00396
 23 Cu    0.00073   -0.00125    0.01289
 24 Cu   -0.00227    0.00011   -0.00798
 25 Cu    0.01360    0.00707    0.01058
 26 Cu    0.00844    0.01227    0.00301
 27 Cu    0.00788    0.00489    0.01003
 28 Cu   -0.00642   -0.00127    0.00700
 29 Cu    0.00841   -0.00352    0.00890
 30 Cu   -0.00502    0.00134    0.00037
 31 Cu    0.00434   -0.00029   -0.01243
 32 Cu   -0.01311   -0.00119    0.01926
 33 Cu    0.01080   -0.01252   -0.02887
 34 Cu   -0.00385   -0.02173    0.01744
 35 Cu    0.00189    0.00392   -0.00897
 36 Cu    0.01857   -0.00664   -0.02011
 37 Cu    0.00374   -0.00121   -0.01486
 38 Cu    0.00309   -0.00610    0.00630
 39 Cu   -0.00717    0.00656   -0.00706
 40 Cu   -0.00341   -0.00280    0.01999
 41 Cu   -0.01065   -0.00498    0.02475
 42 Cu   -0.00429   -0.00765   -0.00128
 43 Cu    0.00740   -0.01167    0.00685
 44 Cu    0.00525   -0.02183    0.00345
 45 Cu    0.01208   -0.01471    0.01616
 46 Cu    0.00099   -0.02032    0.00133
 47 Cu   -0.00819   -0.00663    0.03188
 48 Cu    0.02344    0.00576    0.00727
 49 Cu    0.00550    0.00703    0.00264
 50 Cu    0.00243    0.01335   -0.00550
 51 Cu    0.00774   -0.00752   -0.00294
 52 Cu    0.00570    0.00211    0.00697
 53 Cu   -0.01492    0.00389    0.03302
 54 Cl    0.02135    0.02970    0.01028
 55 Cl   -0.01080   -0.00451    0.00386
 56 Cl   -0.00984    0.00038   -0.01772
 57 Cl    0.02989   -0.09610    0.01823
 58 Cl   -0.00964   -0.01735   -0.03021
 59 Cl    0.10114   -0.00420   -0.00121
 60 Cl    0.01691    0.03795    0.00758
 61 Cl   -0.05149    0.00500   -0.02255
 62 Cl   -0.05061   -0.00775    0.00037
 63 Cl    0.03863    0.02928   -0.05586
 64 Cl   -0.04463    0.02922    0.02849
 65 Cl   -0.03758    0.00176   -0.00172
 66 Cl   -0.00873    0.02579   -0.03754
 67 Cl    0.02204    0.00158   -0.01993
 68 Cl   -0.02614   -0.02515    0.04795
 69 Cl    0.06951    0.01952   -0.00918
 70 Cl    0.02454    0.01165    0.01945
 71 Cl   -0.07577    0.01975   -0.01666

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.802452   -0.015996   10.025067    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.155275    2.233623   10.001496    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.226199   -0.023393   10.114977    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.543053    2.225187   10.048258    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.841656    2.995324   12.139475    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.554360    0.742257   12.149503    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.463843    2.994282   12.132945    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.152993    0.752028   12.148207    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.457653    1.488871   14.302157    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.756265    3.763564   14.289156    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.839873    1.483331   14.297834    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.154779    3.747352   14.291852    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.826266   -0.030178   16.449042    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.130078    2.237835   16.441356    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.208736   -0.025429   16.444137    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.508238    2.236564   16.406179    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.804837    2.995442   18.560453    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.509233    0.738234   18.563032    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.440551    2.984915   18.579917    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.143646    0.734016   18.597227    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.437872    1.467108   20.774829    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.735679    3.766881   20.705034    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.771534    1.440880   20.666952    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.133885    3.763761   20.691534    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.476815    4.535785   10.029948    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.831128    4.537204   10.027967    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.148150    5.254829   12.184363    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.757830    5.262349   12.120253    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.068562    6.025820   14.260210    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.456794    6.028573   14.289301    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.439808    4.517257   16.442965    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.825872    4.508551   16.415867    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.107031    5.243135   18.577793    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.754394    5.245103   18.585217    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.008874    6.016366   20.684310    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.426616    5.986704   20.642006    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.503448   -0.007596   10.014724    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.775240    2.232794   10.028435    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.073671    3.012400   12.171721    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.746574    0.741848   12.143617    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.069302    1.480382   14.268370    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.383775    3.759390   14.281854    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.437037   -0.025561   16.420070    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.754211    2.242371   16.430181    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.059396    3.007435   18.553243    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.721267    0.727121   18.577119    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.080216    1.436651   20.637857    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.359425    3.742334   20.671272    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.075008    4.529881   10.025636    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.385899    5.264197   12.122402    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.687286    6.025073   14.288136    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.053255    4.515454   16.410030    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.356124    5.258524   18.545306    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.688788    6.008393   20.674582    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.205176    2.294799   22.589690    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.178050    3.954075    8.130614    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.319472    5.381087   22.572498    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.165597    0.317670    5.747222    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.136958    6.045949    3.199637    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.945170    1.172924   26.454909    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.590600    5.958818   24.311789    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.259126    1.669771    5.249375    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.918761    3.590498    4.277201    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.675929    2.577172   27.632834    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.741901    2.308364   22.585053    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.141254    3.025327    8.157573    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.135580    0.142553    8.097847    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.974832    4.781697   25.184850    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.984399    3.395954   25.813299    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.306484    2.493176    4.796845    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.101102    5.269380    4.741473    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.800203    0.488950   26.036666    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:19:46 -4737.948712  -2.91
iter:   2 13:20:36 -4737.982540  -3.64  -2.76
iter:   3 13:21:24 -4737.892445c -4.25  -2.71
iter:   4 13:22:12 -4737.881070c -4.34  -3.02
iter:   5 13:23:00 -4737.880566c -4.85  -3.29
iter:   6 13:23:48 -4737.880829c -4.40  -3.34
iter:   7 13:24:36 -4737.879339c -5.88  -3.56
iter:   8 13:25:26 -4737.877942c -4.94  -3.71
iter:   9 13:26:24 -4737.878007c -6.20  -3.97
iter:  10 13:27:12 -4737.877812c -6.78  -3.92
iter:  11 13:28:01 -4737.877772c -6.61  -4.17c
iter:  12 13:28:49 -4737.877738c -6.41  -4.15c
iter:  13 13:29:38 -4737.877726c -7.68c -4.52c

Converged after 13 iterations.

Dipole moment: (0.021843, -23.375536, -0.055866) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +501.614561
Potential:     -531.898657
External:        +0.000000
XC:            -4706.721087
Entropy (-ST):   -0.536508
Local:           -0.604289
--------------------------
Free energy:   -4738.145980
Extrapolated:  -4737.877726

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.68644    1.38646
  0   359      1.74553    1.11170
  0   360      1.82692    0.71346
  0   361      1.98519    0.20454

  1   358      1.20436    1.99289
  1   359      1.28518    1.98412
  1   360      1.54829    1.79991
  1   361      1.78858    0.89727


Fermi level: 1.76796

No gap

Forces in eV/Ang:
  0 Cu   -0.01900    0.02082   -0.00008
  1 Cu    0.00538    0.00615   -0.03036
  2 Cu   -0.00112    0.00329   -0.00419
  3 Cu    0.00369    0.00755   -0.01334
  4 Cu    0.00004    0.00702   -0.00192
  5 Cu    0.00008    0.00338   -0.01778
  6 Cu   -0.00368    0.00160   -0.00110
  7 Cu    0.00170    0.00168   -0.01545
  8 Cu   -0.01306    0.00957    0.00075
  9 Cu   -0.00120   -0.01749    0.01708
 10 Cu    0.00027    0.00696    0.01143
 11 Cu   -0.01447    0.00108   -0.00634
 12 Cu   -0.00194    0.00689    0.00166
 13 Cu   -0.00233    0.01018   -0.00478
 14 Cu   -0.01110   -0.00748    0.00494
 15 Cu    0.01249    0.00907    0.00590
 16 Cu   -0.00532   -0.00558   -0.00303
 17 Cu    0.01239    0.00308    0.00594
 18 Cu   -0.00265   -0.00310   -0.00239
 19 Cu    0.00050   -0.01147   -0.01642
 20 Cu   -0.00430    0.00643   -0.01836
 21 Cu   -0.01734   -0.00004    0.01662
 22 Cu   -0.00344   -0.02097    0.00427
 23 Cu   -0.00086    0.01002    0.01682
 24 Cu    0.00814    0.00925    0.01084
 25 Cu   -0.00144    0.01075    0.01622
 26 Cu    0.00908    0.00538   -0.00559
 27 Cu    0.00761    0.00416    0.00328
 28 Cu   -0.00742   -0.00555    0.00677
 29 Cu   -0.00285   -0.00599    0.00874
 30 Cu   -0.00859   -0.00854   -0.00215
 31 Cu    0.00184   -0.00322   -0.00650
 32 Cu   -0.01036    0.00246    0.01313
 33 Cu    0.01180   -0.01751   -0.01560
 34 Cu    0.00818   -0.02382    0.00778
 35 Cu    0.00065   -0.00346   -0.00652
 36 Cu    0.01873   -0.00684   -0.00896
 37 Cu    0.00207   -0.00244    0.00520
 38 Cu    0.00660   -0.00379    0.00498
 39 Cu   -0.01151    0.00621   -0.01946
 40 Cu   -0.00131   -0.00252    0.01605
 41 Cu   -0.00580   -0.00632    0.02033
 42 Cu    0.00027   -0.00734   -0.00136
 43 Cu    0.00970   -0.00929    0.00864
 44 Cu    0.00405   -0.02468    0.00300
 45 Cu    0.00138   -0.00874    0.01458
 46 Cu    0.01139   -0.02523    0.00212
 47 Cu   -0.00249    0.00046    0.00797
 48 Cu    0.02259    0.00575    0.01722
 49 Cu    0.01050    0.00934   -0.01319
 50 Cu    0.00599    0.01260   -0.00343
 51 Cu    0.01432   -0.01294   -0.00528
 52 Cu    0.00062    0.00174   -0.00036
 53 Cu   -0.01620    0.00493    0.02888
 54 Cl    0.01303    0.01526    0.01078
 55 Cl   -0.01734    0.00328   -0.00659
 56 Cl   -0.02170    0.01650   -0.02506
 57 Cl   -0.03819   -0.05113    0.00413
 58 Cl   -0.02658   -0.04178   -0.02003
 59 Cl    0.10031    0.01423    0.00652
 60 Cl    0.00552    0.08622   -0.02496
 61 Cl    0.01825   -0.06616    0.00065
 62 Cl    0.00347    0.02119   -0.00958
 63 Cl    0.04309    0.03477   -0.03062
 64 Cl   -0.03646    0.03077    0.03407
 65 Cl   -0.02307    0.00560   -0.00995
 66 Cl   -0.00792    0.02372   -0.02477
 67 Cl    0.08418   -0.02802    0.01216
 68 Cl   -0.01977   -0.00306    0.00608
 69 Cl    0.03913   -0.01107    0.01285
 70 Cl    0.03762    0.01347    0.02667
 71 Cl   -0.08434    0.03256   -0.01711

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.797506   -0.021578   10.010606    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.151540    2.224714    9.994004    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.217705   -0.033705   10.110047    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.533172    2.216489   10.034512    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.835183    2.984510   12.142587    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.547330    0.737666   12.150490    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.464090    2.990349   12.127469    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.150077    0.746042   12.142116    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.442644    1.487116   14.302121    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.745098    3.766631   14.290861    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.828367    1.479114   14.300067    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.149765    3.751199   14.292339    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.822000   -0.028009   16.447721    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.124825    2.240182   16.437821    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.199424   -0.035273   16.437186    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.495197    2.232319   16.401629    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.800802    2.991338   18.559041    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.507145    0.732449   18.550814    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.447666    2.982248   18.566601    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.152800    0.724982   18.591570    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.430585    1.479886   20.770996    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.732753    3.775048   20.708663    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.756961    1.434873   20.651177    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.130917    3.754299   20.675913    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.468359    4.526913   10.015075    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.833710    4.524634   10.032716    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.143010    5.253929   12.188126    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.751306    5.259026   12.113588    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.062268    6.026918   14.260950    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.456906    6.030780   14.288650    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.436459    4.524447   16.442826    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.817612    4.506860   16.414198    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.103370    5.235640   18.579554    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.754906    5.249966   18.583721    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.000566    6.020292   20.706265    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.418502    5.991298   20.635807    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.497148   -0.022059    9.999585    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.766306    2.219661   10.008162    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.064229    3.004607   12.165092    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.739998    0.736626   12.142457    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.055473    1.478325   14.268648    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.369753    3.756381   14.286759    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.429894   -0.029989   16.423774    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.747827    2.237891   16.427745    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.061924    3.009468   18.557888    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.729162    0.716646   18.577336    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.059826    1.437916   20.631146    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.352020    3.731013   20.706437    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.072123    4.521312   10.012202    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.375356    5.254434   12.126136    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.676160    6.023328   14.286294    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.043644    4.518045   16.416460    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.357332    5.250652   18.565565    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.683369    6.008102   20.683294    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.233464    2.339261   22.590870    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.167459    3.916301    8.133038    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.348961    5.358046   22.584956    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.265236    0.245454    5.786843    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.131750    5.985212    3.176054    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.043282    1.266160   26.492432    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.694830    6.084085   24.195840    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.232922    1.678610    5.190293    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.953519    3.518254    4.416083    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.689916    2.660244   27.701040    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.737012    2.289798   22.570306    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.101998    3.003785    8.148075    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.125040    0.126404    8.081060    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.002138    4.880240   25.129915    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.974997    3.372538   25.836086    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.321423    2.418982    4.821899    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.177724    5.305111    4.828906    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.857490    0.540851   25.957598    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:30:53 -4738.448365  -1.83
iter:   2 13:31:41 -4738.698564  -2.70  -2.28
iter:   3 13:32:27 -4738.052672  -3.27  -2.24
iter:   4 13:33:13 -4737.910916  -3.07  -2.47
iter:   5 13:33:59 -4737.897268c -4.13  -2.77
iter:   6 13:34:45 -4737.898722c -3.39  -2.81
iter:   7 13:35:31 -4737.889833c -4.63  -3.02
iter:   8 13:36:18 -4737.878546c -4.22  -3.16
iter:   9 13:37:04 -4737.870961c -4.36  -3.18
iter:  10 13:37:50 -4737.867150c -5.45  -3.30
iter:  11 13:38:35 -4737.866431c -5.78  -3.55
iter:  12 13:39:22 -4737.866092c -5.43  -3.63
iter:  13 13:40:08 -4737.865877c -6.40  -3.87
iter:  14 13:40:55 -4737.865837c -5.79  -3.96
iter:  15 13:41:41 -4737.865901c -6.57  -4.06c
iter:  16 13:42:27 -4737.865780c -5.94  -4.05c
iter:  17 13:43:13 -4737.865761c -7.01  -4.33c
iter:  18 13:43:59 -4737.865724c -6.99  -4.44c
iter:  19 13:44:46 -4737.865725c -7.69c -4.65c

Converged after 19 iterations.

Dipole moment: (1.741834, -19.141924, -0.059037) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +499.940609
Potential:     -530.576362
External:        +0.000000
XC:            -4706.349805
Entropy (-ST):   -0.536364
Local:           -0.611985
--------------------------
Free energy:   -4738.133907
Extrapolated:  -4737.865725

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.70019    1.37241
  0   359      1.75790    1.10233
  0   360      1.83959    0.70343
  0   361      1.99635    0.20329

  1   358      1.21040    1.99320
  1   359      1.29633    1.98401
  1   360      1.56060    1.79659
  1   361      1.80391    0.87335


Fermi level: 1.77844

No gap

Forces in eV/Ang:
  0 Cu   -0.03688    0.01043    0.03753
  1 Cu   -0.01247   -0.01816    0.00716
  2 Cu    0.01783    0.01090    0.01854
  3 Cu    0.02264    0.01070    0.03155
  4 Cu    0.00001    0.02800   -0.01999
  5 Cu    0.00681    0.00537   -0.06478
  6 Cu   -0.03795    0.00200   -0.00486
  7 Cu   -0.01224    0.00249   -0.02315
  8 Cu    0.01216    0.01734   -0.01424
  9 Cu    0.02108   -0.04169   -0.00641
 10 Cu    0.01708    0.03920   -0.01309
 11 Cu   -0.03602   -0.01926   -0.01942
 12 Cu    0.00134    0.01017   -0.00309
 13 Cu   -0.01317    0.00464    0.00669
 14 Cu   -0.00316    0.02279    0.01889
 15 Cu    0.03117    0.02526    0.02840
 16 Cu   -0.01023   -0.01442   -0.00482
 17 Cu    0.00004    0.02126    0.02848
 18 Cu   -0.01787   -0.00414    0.04047
 19 Cu   -0.03201    0.01976    0.01935
 20 Cu   -0.00243   -0.05234   -0.04512
 21 Cu   -0.04612    0.00904   -0.02803
 22 Cu    0.01320   -0.02104    0.00719
 23 Cu   -0.00999    0.04628    0.03335
 24 Cu    0.04726    0.03546    0.07265
 25 Cu   -0.05569    0.02277    0.03877
 26 Cu    0.01011   -0.02021   -0.03357
 27 Cu    0.00867    0.00079   -0.01329
 28 Cu   -0.01019   -0.02087   -0.00537
 29 Cu   -0.04288   -0.01577   -0.00418
 30 Cu   -0.01990   -0.04557   -0.00487
 31 Cu   -0.00842   -0.01462    0.01904
 32 Cu   -0.00142    0.01163   -0.01260
 33 Cu    0.01275   -0.03312    0.02938
 34 Cu    0.04813   -0.03029   -0.02227
 35 Cu   -0.00363   -0.02952    0.01338
 36 Cu    0.01752   -0.00528    0.03014
 37 Cu   -0.00965   -0.00791    0.07188
 38 Cu    0.02022    0.00599    0.00318
 39 Cu   -0.02739    0.00243   -0.05733
 40 Cu    0.00558   -0.00072   -0.01054
 41 Cu    0.00983   -0.00975   -0.00777
 42 Cu    0.01445   -0.00537   -0.00113
 43 Cu    0.01510   -0.00112    0.01689
 44 Cu   -0.00062   -0.03515   -0.00063
 45 Cu   -0.03903    0.01278    0.00565
 46 Cu    0.05009   -0.03190    0.00976
 47 Cu    0.01229    0.02062   -0.06316
 48 Cu    0.01642    0.00417    0.05130
 49 Cu    0.02753    0.01591   -0.06220
 50 Cu    0.01492    0.00901   -0.00660
 51 Cu    0.03783   -0.03286   -0.00751
 52 Cu   -0.01645    0.00029   -0.02934
 53 Cu   -0.02281    0.00371    0.02319
 54 Cl    0.00371   -0.00518    0.03725
 55 Cl   -0.02355    0.01622   -0.02689
 56 Cl   -0.04201    0.05210   -0.05113
 57 Cl   -0.21759    0.23108   -0.13233
 58 Cl   -0.12704   -0.09843    0.16597
 59 Cl    0.15943   -0.06118   -0.04868
 60 Cl   -0.13957    0.17661   -0.09406
 61 Cl    0.22542   -0.34520    0.16284
 62 Cl    0.03986    0.13382   -0.12531
 63 Cl    0.02556   -0.01726    0.00554
 64 Cl    0.01365    0.02611    0.07427
 65 Cl    0.00761    0.01809   -0.02735
 66 Cl    0.00403    0.01922    0.01209
 67 Cl    0.14199   -0.12961    0.08434
 68 Cl   -0.01942    0.01580   -0.01630
 69 Cl   -0.08327   -0.07008    0.05728
 70 Cl    0.11108    0.05843   -0.16540
 71 Cl   -0.12782    0.02963    0.02376

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.800587   -0.018101   10.019615    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.153867    2.230264    9.998671    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.222996   -0.027281   10.113118    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.539327    2.221908   10.043075    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.839216    2.991247   12.140649    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.551709    0.740526   12.149875    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.463936    2.992799   12.130880    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.151894    0.749771   12.145910    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.451994    1.488209   14.302143    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.752055    3.764721   14.289799    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.835535    1.481741   14.298676    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.152888    3.748803   14.292036    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.824658   -0.029360   16.448544    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.128097    2.238720   16.440023    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.205225   -0.029141   16.441516    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.503321    2.234964   16.404463    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.803316    2.993895   18.559921    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.508445    0.736053   18.558425    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.443234    2.983909   18.574896    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.147097    0.730610   18.595094    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.435124    1.471926   20.773384    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.734576    3.769960   20.706402    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.766040    1.438615   20.661004    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.132766    3.760193   20.685644    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.473627    4.532440   10.024341    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.832102    4.532465   10.029757    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.146212    5.254490   12.185782    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.755370    5.261096   12.117740    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.066189    6.026234   14.260489    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.456836    6.029405   14.289056    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.438545    4.519968   16.442913    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.822758    4.507913   16.415238    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.105650    5.240309   18.578457    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.754587    5.246936   18.584653    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.005741    6.017846   20.692588    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.423557    5.988436   20.639669    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.501073   -0.013049   10.009016    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.771872    2.227842   10.020791    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.070111    3.009462   12.169222    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.744095    0.739879   12.143179    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.064088    1.479606   14.268475    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.378488    3.758256   14.283703    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.434344   -0.027230   16.421466    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.751804    2.240682   16.429262    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.060349    3.008202   18.554994    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.724244    0.723171   18.577201    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.072529    1.437128   20.635327    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.356633    3.738066   20.684531    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.073920    4.526650   10.020571    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.381923    5.260516   12.123810    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.683091    6.024415   14.287442    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.049632    4.516430   16.412455    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.356579    5.255556   18.552945    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.686745    6.008283   20.677867    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.215842    2.311563   22.590135    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.174057    3.939833    8.131528    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.330590    5.372400   22.577195    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.203165    0.290441    5.762160    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.134995    6.023049    3.190745    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.982162    1.208078   26.469057    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.629899    6.006049   24.268072    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.249246    1.673104    5.227099    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.931866    3.563259    4.329565    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.681203    2.608494   27.658551    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.740058    2.301364   22.579493    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.126453    3.017205    8.153992    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.131606    0.136464    8.091518    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.985127    4.818852   25.164137    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.980854    3.387125   25.821890    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.312116    2.465202    4.806291    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.129992    5.282852    4.774439    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.821802    0.508519   26.006854    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:45:57 -4738.137993  -2.24
iter:   2 13:46:43 -4738.248630  -3.08  -2.46
iter:   3 13:47:29 -4737.954314c -3.65  -2.42
iter:   4 13:48:15 -4737.900975c -3.48  -2.67
iter:   5 13:49:02 -4737.894668c -4.52  -2.98
iter:   6 13:49:49 -4737.896939c -3.70  -3.01
iter:   7 13:50:34 -4737.883782c -4.47  -3.23
iter:   8 13:51:20 -4737.882238c -5.00  -3.46
iter:   9 13:52:05 -4737.882636c -5.39  -3.65
iter:  10 13:52:51 -4737.881873c -6.21  -3.62
iter:  11 13:53:36 -4737.881719c -5.76  -3.84
iter:  12 13:54:21 -4737.881721c -6.12  -3.95
iter:  13 13:55:07 -4737.881592c -6.42  -3.96
iter:  14 13:55:51 -4737.881466c -6.54  -4.06c
iter:  15 13:56:36 -4737.881465c -6.69  -4.44c
iter:  16 13:57:21 -4737.881475c -7.41c -4.61c

Converged after 16 iterations.

Dipole moment: (0.602253, -22.013075, -0.059652) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +501.109647
Potential:     -531.489153
External:        +0.000000
XC:            -4706.624933
Entropy (-ST):   -0.536302
Local:           -0.608885
--------------------------
Free energy:   -4738.149626
Extrapolated:  -4737.881475

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.69196    1.38139
  0   359      1.75050    1.10854
  0   360      1.83201    0.71001
  0   361      1.98983    0.20397

  1   358      1.20699    1.99301
  1   359      1.28967    1.98409
  1   360      1.55332    1.79864
  1   361      1.79471    0.88839


Fermi level: 1.77230

No gap

Forces in eV/Ang:
  0 Cu   -0.02647    0.01676    0.01445
  1 Cu   -0.00126   -0.00281   -0.01771
  2 Cu    0.00626    0.00613    0.00362
  3 Cu    0.01112    0.00810    0.00309
  4 Cu   -0.00004    0.01481   -0.00885
  5 Cu    0.00247    0.00358   -0.03520
  6 Cu   -0.01677    0.00175   -0.00202
  7 Cu   -0.00395    0.00190   -0.01764
  8 Cu   -0.00347    0.01212   -0.00572
  9 Cu    0.00687   -0.02622    0.00724
 10 Cu    0.00666    0.01835    0.00165
 11 Cu   -0.02236   -0.00634   -0.01145
 12 Cu   -0.00128    0.00763   -0.00223
 13 Cu   -0.00626    0.00742   -0.00252
 14 Cu   -0.00738    0.00384    0.00871
 15 Cu    0.01947    0.01448    0.01305
 16 Cu   -0.00768   -0.00865   -0.00260
 17 Cu    0.00718    0.00961    0.01510
 18 Cu   -0.00857   -0.00298    0.01467
 19 Cu   -0.01271   -0.00016   -0.00316
 20 Cu   -0.00330   -0.01453   -0.02663
 21 Cu   -0.02784    0.00284    0.00175
 22 Cu    0.00360   -0.02057    0.00661
 23 Cu   -0.00453    0.02297    0.02388
 24 Cu    0.02267    0.01919    0.03395
 25 Cu   -0.02158    0.01567    0.02442
 26 Cu    0.00997   -0.00425   -0.01644
 27 Cu    0.00769    0.00279   -0.00205
 28 Cu   -0.00906   -0.01112    0.00193
 29 Cu   -0.01818   -0.00966    0.00373
 30 Cu   -0.01276   -0.02189   -0.00513
 31 Cu   -0.00169   -0.00688    0.00178
 32 Cu   -0.00694    0.00635    0.00368
 33 Cu    0.01186   -0.02285    0.00141
 34 Cu    0.02298   -0.02710   -0.00175
 35 Cu   -0.00018   -0.01384    0.00111
 36 Cu    0.01871   -0.00605    0.00557
 37 Cu   -0.00240   -0.00466    0.02897
 38 Cu    0.01114   -0.00021    0.00446
 39 Cu   -0.01768    0.00476   -0.03354
 40 Cu    0.00162   -0.00244    0.00564
 41 Cu    0.00017   -0.00739    0.00934
 42 Cu    0.00561   -0.00625   -0.00278
 43 Cu    0.01165   -0.00627    0.01064
 44 Cu    0.00232   -0.02906    0.00162
 45 Cu   -0.01353   -0.00072    0.01186
 46 Cu    0.02610   -0.02693    0.00399
 47 Cu    0.00310    0.00815   -0.01746
 48 Cu    0.01985    0.00542    0.03050
 49 Cu    0.01685    0.01207   -0.03162
 50 Cu    0.00946    0.01134   -0.00464
 51 Cu    0.02262   -0.02009   -0.00701
 52 Cu   -0.00575    0.00130   -0.01194
 53 Cu   -0.01875    0.00378    0.02637
 54 Cl    0.00539    0.01243    0.01331
 55 Cl   -0.01880    0.00739   -0.01632
 56 Cl   -0.03112    0.02816   -0.03708
 57 Cl   -0.12002    0.06141   -0.05404
 58 Cl   -0.05184   -0.05165    0.04236
 59 Cl    0.11695   -0.01415   -0.01610
 60 Cl   -0.06763    0.13283   -0.05899
 61 Cl    0.09224   -0.16725    0.05210
 62 Cl    0.03287    0.06224   -0.05589
 63 Cl    0.03236    0.00058   -0.00198
 64 Cl   -0.01486    0.02864    0.04686
 65 Cl   -0.01153    0.00687   -0.01933
 66 Cl   -0.00050    0.02390   -0.01604
 67 Cl    0.11817   -0.06547    0.03660
 68 Cl   -0.01759    0.01290   -0.00490
 69 Cl   -0.02733   -0.05027    0.04372
 70 Cl    0.05009    0.02321   -0.03214
 71 Cl   -0.07631    0.02253   -0.00265

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.795857   -0.020850   10.014284    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.152758    2.224189    9.997003    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.218329   -0.030603   10.109231    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.535786    2.216671   10.035691    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.835999    2.986471   12.139098    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.546716    0.737914   12.146231    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.461715    2.992765   12.130371    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.149791    0.746069   12.140787    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.443144    1.488821   14.302496    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.747917    3.762732   14.292849    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.829395    1.480649   14.297064    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.146979    3.750315   14.288964    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.823196   -0.027808   16.444610    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.123770    2.241985   16.435975    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.201906   -0.033062   16.442482    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.499681    2.234159   16.405234    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.802789    2.990656   18.560323    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.509607    0.734279   18.555240    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.445707    2.981913   18.571028    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.149787    0.726731   18.588481    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.427724    1.475799   20.766203    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.730731    3.773026   20.707386    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.759464    1.435331   20.655443    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.131553    3.760184   20.684241    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.470718    4.530919   10.023118    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.830630    4.526806   10.033719    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.143497    5.255038   12.184623    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.753880    5.259471   12.115151    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.064553    6.024341   14.259864    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.454790    6.028578   14.287629    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.434961    4.520643   16.440999    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.818879    4.506586   16.414791    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.102965    5.236360   18.581479    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.754595    5.245642   18.581677    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.001957    6.017732   20.693844    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.419988    5.988435   20.636906    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.499805   -0.021000    9.999920    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.767057    2.222872   10.014776    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.067023    3.006275   12.167291    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.737585    0.740116   12.138317    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.056296    1.477864   14.270854    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.373188    3.754536   14.285839    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.433093   -0.029271   16.423416    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.749314    2.237083   16.432144    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.062066    3.005488   18.558197    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.726906    0.717167   18.581475    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.064236    1.434010   20.636381    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.354036    3.732510   20.695116    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.074274    4.522495   10.015710    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.379529    5.256894   12.121482    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.679713    6.025272   14.286176    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.048443    4.514790   16.414091    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.356607    5.251070   18.558892    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.681729    6.009221   20.684881    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.225610    2.333829   22.591861    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.168420    3.918591    8.134684    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.344707    5.365397   22.570698    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.255563    0.261666    5.777790    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.133481    5.991309    3.192446    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.031848    1.251118   26.482586    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.686719    6.081234   24.199018    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.236652    1.660952    5.206106    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.948267    3.529931    4.403914    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.694305    2.649282   27.687115    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.737938    2.297470   22.577459    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.103637    3.006153    8.148976    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.126047    0.134077    8.084027    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.005385    4.868377   25.137036    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.971769    3.374443   25.825349    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.319535    2.425884    4.829525    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.168396    5.301766    4.822287    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.846692    0.535635   25.965203    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:58:32 -4737.988873  -2.43
iter:   2 13:59:17 -4737.958635  -3.52  -2.64
iter:   3 14:00:02 -4737.955220c -4.01  -2.73
iter:   4 14:00:47 -4737.906325c -4.18  -2.71
iter:   5 14:01:32 -4737.892870c -4.13  -2.93
iter:   6 14:02:18 -4737.891750c -4.30  -3.17
iter:   7 14:03:03 -4737.890306c -5.10  -3.32
iter:   8 14:03:48 -4737.887236c -5.03  -3.54
iter:   9 14:04:33 -4737.887121c -5.86  -3.78
iter:  10 14:05:19 -4737.887190c -5.69  -3.82
iter:  11 14:06:05 -4737.886847c -5.90  -3.78
iter:  12 14:06:49 -4737.886615c -6.44  -4.01c
iter:  13 14:07:35 -4737.886608c -7.25  -4.36c
iter:  14 14:08:21 -4737.886629c -6.71  -4.43c
iter:  15 14:09:06 -4737.886625c -7.93c -4.65c

Converged after 15 iterations.

Dipole moment: (1.357126, -20.062120, -0.052021) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +500.950979
Potential:     -531.338324
External:        +0.000000
XC:            -4706.620495
Entropy (-ST):   -0.536049
Local:           -0.610760
--------------------------
Free energy:   -4738.154649
Extrapolated:  -4737.886625

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.69649    1.37780
  0   359      1.75530    1.10308
  0   360      1.83556    0.71063
  0   361      1.99491    0.20145

  1   358      1.20940    1.99310
  1   359      1.29366    1.98405
  1   360      1.55804    1.79679
  1   361      1.80032    0.87895


Fermi level: 1.77599

No gap

Forces in eV/Ang:
  0 Cu   -0.01478    0.00970    0.01548
  1 Cu   -0.00915   -0.00328   -0.01159
  2 Cu    0.01055    0.00281    0.00720
  3 Cu    0.00689    0.02110    0.01491
  4 Cu   -0.00286    0.01866   -0.00779
  5 Cu    0.00582    0.00751   -0.02904
  6 Cu   -0.02193   -0.00253   -0.00482
  7 Cu   -0.01051    0.00359   -0.00975
  8 Cu    0.01241    0.00415   -0.01229
  9 Cu    0.00844   -0.02418   -0.00872
 10 Cu    0.00940    0.01683   -0.00912
 11 Cu   -0.01882   -0.00979   -0.00989
 12 Cu   -0.00046   -0.00400    0.00536
 13 Cu    0.00082   -0.00655    0.01182
 14 Cu   -0.00149    0.01217    0.00811
 15 Cu    0.01866    0.00898    0.01228
 16 Cu   -0.00482   -0.00452   -0.00177
 17 Cu   -0.00472    0.00273    0.02024
 18 Cu   -0.01969   -0.00092    0.02295
 19 Cu   -0.02634    0.00976    0.01311
 20 Cu    0.00203   -0.02757   -0.02590
 21 Cu   -0.02662   -0.00345   -0.01423
 22 Cu    0.02138   -0.01313    0.02028
 23 Cu   -0.01411    0.01643    0.02548
 24 Cu    0.02459    0.01446    0.03442
 25 Cu   -0.02179    0.01302    0.01024
 26 Cu    0.00832   -0.00957   -0.01550
 27 Cu    0.00790   -0.00011    0.00139
 28 Cu   -0.01257   -0.01057   -0.00394
 29 Cu   -0.02278   -0.00850   -0.00102
 30 Cu   -0.00621   -0.02776    0.00277
 31 Cu    0.00016   -0.00362    0.01048
 32 Cu    0.00049    0.01053   -0.01061
 33 Cu    0.00665   -0.02246    0.01115
 34 Cu    0.02594   -0.02180   -0.01503
 35 Cu   -0.00179   -0.01236    0.00986
 36 Cu    0.00328    0.00142    0.01471
 37 Cu   -0.00298   -0.00075    0.04753
 38 Cu    0.01175    0.00210    0.00328
 39 Cu   -0.01081   -0.00299   -0.02305
 40 Cu    0.01099   -0.00335   -0.01504
 41 Cu    0.00354    0.00311   -0.00853
 42 Cu    0.00269   -0.00349   -0.00693
 43 Cu    0.01026   -0.00009    0.00827
 44 Cu   -0.00459   -0.02498    0.00243
 45 Cu   -0.02614    0.00826   -0.00359
 46 Cu    0.03671   -0.01436    0.01076
 47 Cu    0.00254    0.00547   -0.04539
 48 Cu    0.00689    0.00008    0.03567
 49 Cu    0.01373    0.01407   -0.02479
 50 Cu    0.00149    0.00529   -0.00895
 51 Cu    0.01294   -0.01718   -0.00277
 52 Cu   -0.00946   -0.00029   -0.02025
 53 Cu    0.00127    0.00513   -0.00068
 54 Cl    0.01270   -0.00384    0.02231
 55 Cl   -0.01682    0.02345   -0.00765
 56 Cl   -0.04622    0.03421    0.00744
 57 Cl   -0.00225   -0.02393   -0.02368
 58 Cl   -0.05136   -0.05306    0.01084
 59 Cl    0.04876    0.00060   -0.00163
 60 Cl    0.03295    0.02602    0.01829
 61 Cl    0.02598   -0.09106    0.04708
 62 Cl    0.00627    0.09891   -0.09833
 63 Cl    0.03505    0.00095   -0.01127
 64 Cl   -0.00791    0.02481    0.04252
 65 Cl    0.00293    0.01633   -0.01762
 66 Cl    0.00011    0.01606    0.01351
 67 Cl    0.00545    0.00163   -0.01790
 68 Cl   -0.02012    0.00924   -0.01579
 69 Cl   -0.02402   -0.03177    0.02937
 70 Cl    0.03839    0.00685   -0.02974
 71 Cl   -0.03995   -0.00358   -0.01357

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.795698   -0.013452   10.013274    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.156958    2.229161    9.989559    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.220420   -0.023753   10.107311    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.539735    2.223020   10.032383    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.839285    2.991319   12.134857    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.549030    0.742050   12.141929    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.461834    2.998242   12.130173    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.152047    0.750084   12.135858    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.443098    1.491865   14.302268    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.750667    3.758338   14.295082    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.831872    1.482721   14.296116    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.145137    3.751509   14.285014    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.825042   -0.028565   16.445132    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.124894    2.243098   16.436519    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.203640   -0.033989   16.449334    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.505304    2.234494   16.410601    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.804151    2.987608   18.564299    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.513939    0.732303   18.561692    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.443100    2.979128   18.576724    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.148853    0.724146   18.588333    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.425093    1.474640   20.763898    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.726638    3.769608   20.712097    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.763929    1.432756   20.665761    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.129773    3.762714   20.697320    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.475253    4.539418   10.026223    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.833007    4.532772   10.033689    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.147915    5.260460   12.181527    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.759642    5.263343   12.115230    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.066856    6.022960   14.258813    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.455919    6.027048   14.288383    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.434755    4.515880   16.441523    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.821998    4.505582   16.415309    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.101766    5.234326   18.587116    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.756830    5.236129   18.579704    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.001744    6.011857   20.686481    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.421722    5.984219   20.637495    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.504126   -0.017402    9.995788    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.769508    2.229223   10.019426    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.072612    3.009420   12.169125    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.737446    0.746655   12.134360    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.059058    1.477633   14.274364    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.376428    3.754057   14.286396    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.435347   -0.030362   16.424001    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.752231    2.233911   16.437946    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.062436    2.996828   18.562197    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.726725    0.714265   18.588236    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.068970    1.427361   20.645865    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.354027    3.730097   20.691036    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.079224    4.527643   10.018627    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.386521    5.262604   12.116765    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.683467    6.029371   14.285006    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.054019    4.509685   16.412946    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.357319    5.247973   18.555720    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.679470    6.009445   20.692040    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.221047    2.334779   22.598245    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.168477    3.928119    8.131296    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.339220    5.384417   22.563967    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.230538    0.260264    5.760978    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.133365    6.006286    3.194681    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.015144    1.217973   26.481367    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.657366    6.065308   24.251481    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.242943    1.630048    5.222051    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.925844    3.563190    4.343529    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.713711    2.626714   27.665635    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.720472    2.314149   22.593239    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.104068    3.008432    8.147820    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.126525    0.154359    8.082561    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.998468    4.842682   25.139928    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.964270    3.388625   25.821083    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.325826    2.447102    4.822868    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.151198    5.295221    4.790986    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.831152    0.516243   25.986303    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:10:15 -4738.130507  -2.61
iter:   2 14:11:00 -4737.940773  -3.37  -2.53
iter:   3 14:11:45 -4737.944811c -4.13  -2.81
iter:   4 14:12:30 -4737.916747c -4.46  -2.81
iter:   5 14:13:15 -4737.900346c -3.99  -2.93
iter:   6 14:14:00 -4737.895642c -4.68  -3.21
iter:   7 14:14:45 -4737.897625c -4.72  -3.39
iter:   8 14:15:30 -4737.895217c -5.60  -3.53
iter:   9 14:16:15 -4737.894284c -4.94  -3.67
iter:  10 14:17:00 -4737.894116c -6.34  -3.96
iter:  11 14:17:45 -4737.893957c -5.94  -4.06c
iter:  12 14:18:30 -4737.894010c -6.49  -4.20c
iter:  13 14:19:16 -4737.893956c -7.10  -4.28c
iter:  14 14:20:01 -4737.893926c -6.90  -4.30c
iter:  15 14:20:46 -4737.893939c -7.14  -4.49c
iter:  16 14:21:31 -4737.893938c -8.13c -4.74c

Converged after 16 iterations.

Dipole moment: (0.822806, -22.124888, -0.045007) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +502.164535
Potential:     -532.260133
External:        +0.000000
XC:            -4706.919768
Entropy (-ST):   -0.535923
Local:           -0.610611
--------------------------
Free energy:   -4738.161899
Extrapolated:  -4737.893938

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.69379    1.37684
  0   359      1.75258    1.10203
  0   360      1.83121    0.71716
  0   361      1.99222    0.20101

  1   358      1.20741    1.99303
  1   359      1.28953    1.98424
  1   360      1.55458    1.79775
  1   361      1.79607    0.88546


Fermi level: 1.77306

No gap

Forces in eV/Ang:
  0 Cu    0.00527   -0.00271    0.00610
  1 Cu   -0.01019    0.00309   -0.00816
  2 Cu    0.00916   -0.00153   -0.00029
  3 Cu   -0.00138    0.02421    0.01383
  4 Cu   -0.00271    0.00957   -0.00254
  5 Cu    0.00439    0.00665    0.00037
  6 Cu   -0.01204   -0.00534   -0.00685
  7 Cu   -0.01075    0.00460    0.00414
  8 Cu    0.01935   -0.00980   -0.00991
  9 Cu    0.00047   -0.00419   -0.01543
 10 Cu    0.00348    0.00087   -0.01360
 11 Cu   -0.00231   -0.00380    0.00245
 12 Cu   -0.00160   -0.01783    0.00279
 13 Cu    0.00847   -0.01878    0.01005
 14 Cu    0.00731    0.00930   -0.00536
 15 Cu    0.00591   -0.00629   -0.00344
 16 Cu    0.00415    0.00113    0.00353
 17 Cu   -0.01076   -0.00821    0.01581
 18 Cu   -0.01904    0.00328    0.01655
 19 Cu   -0.02741    0.00843    0.01352
 20 Cu    0.00341   -0.01905   -0.00855
 21 Cu   -0.00605   -0.01588   -0.01368
 22 Cu    0.02642   -0.00414    0.01885
 23 Cu   -0.01438   -0.00588    0.01110
 24 Cu    0.01018   -0.00326    0.00776
 25 Cu   -0.00509    0.00635   -0.01206
 26 Cu    0.00465   -0.00444   -0.00252
 27 Cu    0.00287   -0.00172    0.01164
 28 Cu   -0.00998   -0.00123   -0.00472
 29 Cu   -0.01328   -0.00070   -0.00152
 30 Cu    0.00523   -0.01287    0.00461
 31 Cu    0.00318    0.00392    0.00786
 32 Cu    0.00577    0.00547   -0.01516
 33 Cu   -0.00412   -0.00520    0.00754
 34 Cu    0.01271   -0.00645   -0.01246
 35 Cu   -0.00058   -0.00289    0.00792
 36 Cu   -0.01085    0.00950    0.00876
 37 Cu    0.00241    0.00689    0.02969
 38 Cu    0.00162    0.00344    0.00319
 39 Cu    0.00435   -0.00861    0.00539
 40 Cu    0.01368   -0.00472   -0.02183
 41 Cu    0.00341    0.01322   -0.01607
 42 Cu   -0.00086   -0.00006   -0.01264
 43 Cu    0.00244    0.00313   -0.00318
 44 Cu   -0.00702   -0.00775    0.00451
 45 Cu   -0.01935    0.00651   -0.01428
 46 Cu    0.01951    0.00931    0.01518
 47 Cu   -0.00331    0.00326   -0.03359
 48 Cu   -0.00414   -0.00481    0.02050
 49 Cu   -0.00005    0.01000    0.00623
 50 Cu   -0.00809   -0.00324   -0.00407
 51 Cu   -0.00911   -0.00318    0.00164
 52 Cu   -0.00533   -0.00395   -0.01245
 53 Cu    0.02239    0.00225   -0.03278
 54 Cl    0.00679   -0.00882   -0.00299
 55 Cl   -0.00842    0.02763   -0.00109
 56 Cl   -0.05686    0.01598    0.06597
 57 Cl    0.11354   -0.15887    0.03340
 58 Cl    0.04389    0.01564   -0.13030
 59 Cl   -0.09464    0.06202    0.04192
 60 Cl    0.02490    0.04732    0.00866
 61 Cl   -0.11198    0.08527   -0.03649
 62 Cl    0.09256    0.10387   -0.08736
 63 Cl    0.01938   -0.03739    0.07593
 64 Cl   -0.00200    0.01481    0.01247
 65 Cl    0.00397    0.02127   -0.01619
 66 Cl   -0.00091    0.00908    0.00899
 67 Cl    0.02297    0.01027   -0.00960
 68 Cl   -0.00521    0.04346   -0.08708
 69 Cl   -0.10658   -0.08891    0.05455
 70 Cl   -0.05733   -0.06327    0.12623
 71 Cl    0.12124   -0.05275   -0.04795

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.793196   -0.008612   10.011236    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.154125    2.232761    9.984264    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.220012   -0.020199   10.109027    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.538700    2.228826   10.031994    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.839469    2.995281   12.132192    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.551317    0.744707   12.139597    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.459116    3.000208   12.128643    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.150855    0.753558   12.134357    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.446293    1.492626   14.301278    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.753322    3.754105   14.291816    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.835826    1.484063   14.297054    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.145106    3.750189   14.283125    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.825031   -0.030963   16.448823    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.126202    2.241155   16.440163    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.204384   -0.033141   16.451826    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.509009    2.234451   16.413367    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.801360    2.985257   18.565881    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.511872    0.730174   18.568603    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.435095    2.976582   18.583943    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.142343    0.723014   18.594849    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.424177    1.470025   20.768883    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.719551    3.763557   20.714026    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.766747    1.430488   20.679803    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.122270    3.760122   20.708395    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.473374    4.544952   10.026474    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.830343    4.535987   10.030004    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.149206    5.261356   12.179343    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.761835    5.264885   12.112938    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.066548    6.021510   14.256343    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.456087    6.024918   14.288969    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.435286    4.510330   16.441837    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.824074    4.504657   16.413407    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.099005    5.233142   18.585867    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.755996    5.227916   18.580111    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.001505    6.004447   20.682712    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.420638    5.979171   20.637483    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.502983   -0.014984   10.001031    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.766406    2.232507   10.027335    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.075192    3.011198   12.167912    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.737654    0.748583   12.135500    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.064703    1.477132   14.273855    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.379366    3.754431   14.283331    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.434255   -0.030348   16.421885    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.753276    2.232939   16.438752    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.057026    2.990575   18.560737    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.720784    0.714982   18.588924    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.071182    1.424737   20.652002    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.349651    3.728765   20.675259    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.076178    4.528815   10.017326    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.389045    5.265621   12.112195    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.685163    6.030588   14.284385    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.055985    4.505874   16.408328    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.354132    5.246871   18.546199    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.678827    6.007890   20.686834    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.223834    2.335450   22.604437    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.161086    3.934389    8.127221    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.344991    5.403247   22.559274    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.241364    0.229832    5.749981    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.123625    6.004695    3.153828    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.036476    1.224200   26.520585    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.653105    6.090931   24.275289    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.240164    1.618236    5.202483    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.922198    3.559771    4.299749    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.740407    2.634995   27.694305    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.716252    2.315053   22.608927    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.105841    2.998361    8.144519    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.135471    0.158726    8.084305    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.983395    4.845754   25.140024    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.954075    3.395963   25.842904    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.322695    2.438757    4.801112    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.162882    5.292998    4.773248    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.852670    0.517235   26.002913    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:22:55 -4737.946968  -2.80
iter:   2 14:23:41 -4737.937496  -3.96  -2.84
iter:   3 14:24:26 -4737.931766c -4.41  -2.90
iter:   4 14:25:12 -4737.906992c -4.10  -2.92
iter:   5 14:25:58 -4737.906145c -4.72  -3.26
iter:   6 14:26:44 -4737.904044c -4.53  -3.33
iter:   7 14:27:31 -4737.903431c -5.37  -3.55
iter:   8 14:28:17 -4737.902790c -5.22  -3.68
iter:   9 14:29:03 -4737.902673c -6.36  -3.94
iter:  10 14:29:49 -4737.902770c -6.28  -4.04c
iter:  11 14:30:36 -4737.902540c -6.04  -4.01c
iter:  12 14:31:22 -4737.902528c -7.06  -4.24c
iter:  13 14:32:07 -4737.902509c -7.39  -4.42c
iter:  14 14:32:53 -4737.902469c -7.06  -4.52c
iter:  15 14:33:39 -4737.902470c -7.79c -4.64c

Converged after 15 iterations.

Dipole moment: (1.293498, -21.975795, -0.052689) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +500.304559
Potential:     -530.869678
External:        +0.000000
XC:            -4706.444358
Entropy (-ST):   -0.536553
Local:           -0.624718
--------------------------
Free energy:   -4738.170747
Extrapolated:  -4737.902470

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.68603    1.37366
  0   359      1.74468    1.09910
  0   360      1.82208    0.72008
  0   361      1.98273    0.20282

  1   358      1.19932    1.99301
  1   359      1.28254    1.98400
  1   360      1.54448    1.80064
  1   361      1.78695    0.88853


Fermi level: 1.76457

No gap

Forces in eV/Ang:
  0 Cu    0.02213   -0.00902    0.00157
  1 Cu   -0.00297    0.00585   -0.00287
  2 Cu    0.00432    0.00028   -0.00070
  3 Cu   -0.00805    0.01635    0.00864
  4 Cu   -0.00037   -0.00025   -0.00048
  5 Cu    0.00020    0.00241    0.01755
  6 Cu   -0.00142   -0.00546   -0.00266
  7 Cu   -0.00500    0.00354    0.01201
  8 Cu    0.01177   -0.01560   -0.00368
  9 Cu   -0.00836    0.01187   -0.00945
 10 Cu   -0.00461   -0.01273   -0.01320
 11 Cu    0.00803    0.00123    0.00842
 12 Cu   -0.00389   -0.02086   -0.00336
 13 Cu    0.00800   -0.02010    0.00094
 14 Cu    0.00943    0.00223   -0.00952
 15 Cu   -0.00367   -0.01519   -0.01172
 16 Cu    0.01109   -0.00067    0.00850
 17 Cu   -0.00508   -0.00940    0.01314
 18 Cu   -0.00797    0.00430    0.00676
 19 Cu   -0.01872    0.00110   -0.00009
 20 Cu   -0.00049   -0.01069   -0.00136
 21 Cu    0.01303   -0.01617   -0.00418
 22 Cu    0.01259   -0.00525    0.00206
 23 Cu   -0.00302   -0.01087   -0.00212
 24 Cu    0.00110   -0.02050   -0.00757
 25 Cu    0.00608    0.00682   -0.01179
 26 Cu    0.00232    0.00468    0.00992
 27 Cu   -0.00376   -0.00133    0.01951
 28 Cu   -0.00501    0.00615   -0.00258
 29 Cu   -0.00289    0.00332   -0.00256
 30 Cu    0.00721    0.00158    0.00389
 31 Cu    0.00342    0.00428    0.00676
 32 Cu    0.00869   -0.00280   -0.00136
 33 Cu   -0.01183    0.00980    0.00089
 34 Cu    0.00239   -0.00008   -0.00423
 35 Cu    0.00261    0.00381    0.01091
 36 Cu   -0.01498    0.01386   -0.00329
 37 Cu    0.01505    0.01595    0.00107
 38 Cu   -0.00726    0.00435    0.01166
 39 Cu    0.00998   -0.00717    0.01833
 40 Cu    0.00605   -0.00400   -0.01526
 41 Cu    0.00012    0.01345   -0.00928
 42 Cu   -0.00182   -0.00068   -0.00762
 43 Cu   -0.00307    0.00083   -0.00622
 44 Cu   -0.00592    0.00084    0.00620
 45 Cu   -0.00626    0.00128   -0.00919
 46 Cu    0.00584    0.01197    0.01112
 47 Cu   -0.00509    0.01113    0.00638
 48 Cu   -0.00272   -0.00995    0.00426
 49 Cu   -0.00899    0.00529    0.02875
 50 Cu   -0.00994   -0.00714   -0.00243
 51 Cu   -0.01917    0.00477    0.00636
 52 Cu   -0.00214   -0.00417    0.00405
 53 Cu    0.02611   -0.00182   -0.03328
 54 Cl    0.00557   -0.00804   -0.03000
 55 Cl    0.00282    0.02582    0.02037
 56 Cl   -0.06773   -0.00677    0.05987
 57 Cl    0.00890   -0.04562    0.00747
 58 Cl   -0.03277   -0.03916   -0.01969
 59 Cl    0.00349    0.01905    0.01165
 60 Cl   -0.00414    0.07830   -0.02602
 61 Cl   -0.00822   -0.00605    0.00634
 62 Cl   -0.01098    0.01796   -0.04557
 63 Cl    0.02823   -0.02109    0.03364
 64 Cl    0.00322    0.01419   -0.02394
 65 Cl   -0.00784    0.03309    0.01526
 66 Cl   -0.01414    0.00361    0.02021
 67 Cl    0.05999   -0.02693    0.01593
 68 Cl   -0.00906    0.03027   -0.07729
 69 Cl   -0.00143   -0.00891    0.02227
 70 Cl    0.01282   -0.01793    0.02482
 71 Cl    0.00379   -0.00907   -0.02625

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.792122   -0.007133   10.008673    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.153103    2.234278    9.977967    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.219520   -0.019112   10.107982    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.536969    2.233688   10.029643    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.838237    2.996924   12.130243    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.551093    0.746378   12.138177    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.456789    3.001044   12.125805    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.149029    0.755293   12.131088    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.445981    1.492251   14.298891    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.751527    3.753197   14.289536    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.835051    1.484524   14.295613    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.143005    3.750958   14.282677    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.824436   -0.033719   16.449477    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.127004    2.238970   16.442102    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.204378   -0.033438   16.451430    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.509258    2.232896   16.414533    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.801699    2.982688   18.569224    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.511317    0.725807   18.572697    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.432555    2.975309   18.587478    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.139770    0.720112   18.596348    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.423425    1.467182   20.766698    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.716841    3.760235   20.715961    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.769394    1.425188   20.682710    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.118815    3.758354   20.712722    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.473747    4.545731   10.024781    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.830111    4.537745   10.028282    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.150174    5.262971   12.179248    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.762292    5.266078   12.113394    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.063473    6.021923   14.254538    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.453948    6.024966   14.288888    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.435672    4.508061   16.442595    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.824199    4.504508   16.414719    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.099400    5.231366   18.586209    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.756112    5.224086   18.581072    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.003164    6.000147   20.684920    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.419704    5.976799   20.639721    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.501101   -0.014397    9.997687    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.766094    2.234258   10.028636    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.074578    3.011341   12.167177    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.736671    0.748443   12.134698    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.065246    1.476582   14.271369    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.377390    3.756131   14.281846    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.432605   -0.031150   16.421060    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.753060    2.232146   16.439273    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.056380    2.985541   18.564848    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.719766    0.713041   18.588702    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.072923    1.422213   20.657837    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.346931    3.727167   20.679992    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.076398    4.528037   10.019702    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.389413    5.268026   12.112349    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.682170    6.031218   14.283732    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.054683    4.504211   16.409467    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.354109    5.243008   18.548116    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.679309    6.006324   20.687590    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.228943    2.340558   22.605442    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.155728    3.937570    8.126705    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.332332    5.406371   22.570376    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.260806    0.196563    5.751416    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.114424    5.989553    3.132951    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.062002    1.243405   26.543374    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.670912    6.126060   24.266501    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.236778    1.602307    5.190268    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.919520    3.555848    4.288822    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.760696    2.643132   27.707326    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.705577    2.320381   22.612251    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.100169    2.996559    8.142942    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.133147    0.163774    8.084047    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.989607    4.861479   25.134767    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.943079    3.390266   25.844167    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.325601    2.425200    4.796289    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.179055    5.293793    4.777099    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.870430    0.530751   25.994251    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:34:49 -4738.009999  -3.05
iter:   2 14:35:34 -4738.018760  -3.56  -2.73
iter:   3 14:36:19 -4737.923585c -4.13  -2.73
iter:   4 14:37:04 -4737.914213c -5.41  -3.04
iter:   5 14:37:50 -4737.911888c -4.48  -3.22
iter:   6 14:38:35 -4737.910399c -5.13  -3.46
iter:   7 14:39:22 -4737.911556c -5.03  -3.67
iter:   8 14:40:08 -4737.910285c -5.69  -3.90
iter:   9 14:40:53 -4737.909945c -5.60  -4.01c
iter:  10 14:41:40 -4737.909994c -6.22  -4.20c
iter:  11 14:42:26 -4737.909985c -7.05  -4.29c
iter:  12 14:43:11 -4737.909908c -6.47  -4.34c
iter:  13 14:43:57 -4737.909904c -7.39  -4.64c
iter:  14 14:44:42 -4737.909908c -7.45c -4.72c

Converged after 14 iterations.

Dipole moment: (2.327029, -20.847285, -0.059610) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +498.785519
Potential:     -529.709715
External:        +0.000000
XC:            -4706.094484
Entropy (-ST):   -0.536958
Local:           -0.622749
--------------------------
Free energy:   -4738.178387
Extrapolated:  -4737.909908

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.68270    1.37235
  0   359      1.74125    1.09807
  0   360      1.81813    0.72154
  0   361      1.97841    0.20406

  1   358      1.19564    1.99301
  1   359      1.27864    1.98404
  1   360      1.54073    1.80085
  1   361      1.78340    0.88810


Fermi level: 1.76093

No gap

Forces in eV/Ang:
  0 Cu    0.01327   -0.01032    0.00819
  1 Cu   -0.00354    0.00230    0.00759
  2 Cu    0.00391    0.00379   -0.00537
  3 Cu    0.00105   -0.00341    0.01031
  4 Cu    0.00236    0.00055   -0.00287
  5 Cu   -0.00055   -0.00076    0.01170
  6 Cu    0.00114   -0.00583   -0.00013
  7 Cu    0.00049    0.00327    0.01021
  8 Cu    0.00570   -0.01054    0.00392
  9 Cu   -0.00741    0.01376   -0.00011
 10 Cu   -0.00275   -0.01077   -0.00576
 11 Cu    0.01052   -0.00436    0.01174
 12 Cu   -0.00699   -0.01226   -0.00588
 13 Cu    0.00011   -0.01519   -0.00776
 14 Cu    0.00646   -0.00069   -0.00662
 15 Cu   -0.00233   -0.01172   -0.01361
 16 Cu    0.00054    0.00030    0.00306
 17 Cu   -0.00569    0.00076   -0.00067
 18 Cu   -0.00105   -0.00024   -0.00613
 19 Cu   -0.00900   -0.00512   -0.00761
 20 Cu    0.00150   -0.01008    0.00126
 21 Cu    0.01524   -0.01137   -0.00911
 22 Cu    0.00161    0.00672   -0.00021
 23 Cu    0.00260   -0.01033   -0.00726
 24 Cu    0.00177   -0.01606   -0.00585
 25 Cu   -0.00032    0.01248   -0.00313
 26 Cu   -0.00329    0.00217    0.00296
 27 Cu   -0.01105   -0.00189    0.00897
 28 Cu    0.00046    0.00687    0.00583
 29 Cu    0.00057    0.00259   -0.00068
 30 Cu    0.00092    0.00417   -0.00063
 31 Cu   -0.00023   -0.00218    0.00162
 32 Cu    0.00370   -0.00544    0.00283
 33 Cu   -0.01020    0.01225    0.00609
 34 Cu   -0.00053    0.00152   -0.00297
 35 Cu    0.00650   -0.00271    0.00776
 36 Cu   -0.00427    0.01507    0.00598
 37 Cu    0.00642    0.00716   -0.00736
 38 Cu   -0.00859    0.00651    0.01205
 39 Cu    0.00917   -0.00292    0.01223
 40 Cu    0.00045    0.00062   -0.00137
 41 Cu    0.00300    0.00573    0.00215
 42 Cu    0.00211   -0.00533   -0.00221
 43 Cu   -0.00292   -0.00134   -0.00925
 44 Cu   -0.00296    0.00901   -0.00530
 45 Cu   -0.00459    0.00014   -0.00536
 46 Cu   -0.00137    0.00636   -0.00712
 47 Cu    0.00491    0.01328    0.01077
 48 Cu   -0.00672    0.00050   -0.00399
 49 Cu   -0.01108    0.00004    0.01953
 50 Cu   -0.00094   -0.00955    0.00234
 51 Cu   -0.01126    0.00181    0.00056
 52 Cu   -0.00342   -0.00078   -0.00026
 53 Cu    0.00080   -0.01293   -0.00939
 54 Cl   -0.00469   -0.01019   -0.01262
 55 Cl    0.01148    0.02368    0.00629
 56 Cl   -0.04044   -0.00205    0.01579
 57 Cl   -0.03931    0.01997   -0.00743
 58 Cl   -0.04899   -0.05282    0.01673
 59 Cl    0.04457   -0.00110   -0.00320
 60 Cl    0.05338    0.01946    0.00492
 61 Cl    0.04526   -0.05101    0.03220
 62 Cl   -0.04414   -0.01364   -0.02388
 63 Cl    0.03133   -0.00501   -0.00155
 64 Cl    0.01093    0.01513   -0.01697
 65 Cl   -0.00773    0.03226    0.00494
 66 Cl   -0.01428    0.00577    0.00682
 67 Cl    0.00382    0.02495   -0.01662
 68 Cl   -0.01245    0.01315   -0.03178
 69 Cl    0.03283    0.02059    0.01253
 70 Cl    0.03377   -0.00194   -0.01027
 71 Cl   -0.04979    0.00643   -0.00813

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.790839   -0.005365   10.005609    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.151881    2.236091    9.970438    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.218931   -0.017813   10.106732    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.534899    2.239501   10.026832    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.836764    2.998889   12.127913    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.550825    0.748377   12.136480    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.454007    3.002044   12.122413    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.146847    0.757368   12.127181    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.445608    1.491804   14.296037    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.749382    3.752111   14.286811    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.834125    1.485075   14.293890    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.140493    3.751877   14.282142    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.823725   -0.037013   16.450259    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.127961    2.236358   16.444419    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.204371   -0.033794   16.450958    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.509556    2.231037   16.415927    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.802105    2.979617   18.573220    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.510653    0.720586   18.577592    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.429517    2.973788   18.591704    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.136695    0.716643   18.598140    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.422525    1.463783   20.764086    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.713601    3.756264   20.718275    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.772559    1.418853   20.686185    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.114684    3.756239   20.717895    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.474194    4.546661   10.022757    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.829833    4.539847   10.026223    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.151331    5.264902   12.179134    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.762837    5.267504   12.113941    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.059798    6.022416   14.252379    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.451391    6.025024   14.288791    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.436135    4.505349   16.443503    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.824348    4.504330   16.416287    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.099872    5.229242   18.586618    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.756252    5.219507   18.582222    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.005149    5.995005   20.687559    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.418587    5.973963   20.642396    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.498852   -0.013694    9.993689    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.765721    2.236351   10.030191    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.073845    3.011511   12.166299    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.735495    0.748275   12.133740    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.065896    1.475925   14.268396    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.375028    3.758164   14.280071    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.430632   -0.032109   16.420073    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.752802    2.231198   16.439897    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.055607    2.979523   18.569764    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.718549    0.710720   18.588436    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.075005    1.419196   20.664814    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.343681    3.725257   20.685652    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.076660    4.527107   10.022543    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.389853    5.270902   12.112533    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.678592    6.031971   14.282951    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.053125    4.502224   16.410829    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.354083    5.238390   18.550407    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.679886    6.004451   20.688493    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.235051    2.346664   22.606644    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.149322    3.941372    8.126088    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.317197    5.410106   22.583649    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.284050    0.156788    5.753130    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.103423    5.971451    3.107993    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.092519    1.266366   26.570620    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.692201    6.168057   24.255994    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.232729    1.583264    5.175665    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.916319    3.551158    4.275757    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.784953    2.652859   27.722893    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.692814    2.326750   22.616224    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.093389    2.994405    8.141055    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.130369    0.169809    8.083740    ( 0.0000,  0.0000,  0.0000)
  67 Cl     5.997035    4.880278   25.128482    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.929933    3.383454   25.845676    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.329074    2.408992    4.790523    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.198391    5.294744    4.781703    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.891662    0.546910   25.983896    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:45:53 -4737.980787  -2.92
iter:   2 14:46:38 -4737.935867  -3.82  -2.76
iter:   3 14:47:24 -4737.937344c -4.43  -2.95
iter:   4 14:48:09 -4737.920348c -4.75  -2.93
iter:   5 14:48:55 -4737.915510c -4.31  -3.12
iter:   6 14:49:41 -4737.913278c -4.84  -3.39
iter:   7 14:50:26 -4737.914307c -5.06  -3.55
iter:   8 14:51:12 -4737.912812c -5.62  -3.74
iter:   9 14:51:58 -4737.912491c -5.98  -3.94
iter:  10 14:52:44 -4737.912525c -5.97  -4.06c
iter:  11 14:53:29 -4737.912390c -6.61  -4.05c
iter:  12 14:54:15 -4737.912373c -6.96  -4.31c
iter:  13 14:55:00 -4737.912377c -6.89  -4.42c
iter:  14 14:55:46 -4737.912381c -6.78  -4.51c
iter:  15 14:56:31 -4737.912377c -7.74c -4.76c

Converged after 15 iterations.

Dipole moment: (3.922827, -18.886318, -0.072003) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +496.947144
Potential:     -528.307250
External:        +0.000000
XC:            -4705.659082
Entropy (-ST):   -0.537560
Local:           -0.624410
--------------------------
Free energy:   -4738.181157
Extrapolated:  -4737.912377

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.67801    1.37053
  0   359      1.73636    1.09698
  0   360      1.81257    0.72360
  0   361      1.97242    0.20568

  1   358      1.19033    1.99302
  1   359      1.27340    1.98406
  1   360      1.53556    1.80096
  1   361      1.77835    0.88778


Fermi level: 1.75581

No gap

Forces in eV/Ang:
  0 Cu    0.00429   -0.01220    0.01977
  1 Cu   -0.00413   -0.00074    0.02210
  2 Cu    0.00356    0.00704   -0.00348
  3 Cu    0.00905   -0.02623    0.01510
  4 Cu    0.00620    0.00079   -0.00292
  5 Cu   -0.00108   -0.00497    0.00583
  6 Cu    0.00409   -0.00665    0.00649
  7 Cu    0.00678    0.00406    0.01282
  8 Cu   -0.00166   -0.00410    0.01398
  9 Cu   -0.00695    0.01572    0.01235
 10 Cu   -0.00071   -0.00798    0.00485
 11 Cu    0.01358   -0.01162    0.01548
 12 Cu   -0.01031   -0.00208   -0.00806
 13 Cu   -0.00950   -0.00922   -0.01850
 14 Cu    0.00282   -0.00354   -0.00243
 15 Cu   -0.00148   -0.00689   -0.01362
 16 Cu   -0.01207    0.00101   -0.00209
 17 Cu   -0.00675    0.01239   -0.01580
 18 Cu    0.00761   -0.00542   -0.01835
 19 Cu    0.00181   -0.01209   -0.01349
 20 Cu    0.00476   -0.01180    0.00783
 21 Cu    0.01659   -0.00419   -0.01278
 22 Cu   -0.01045    0.01918    0.00005
 23 Cu    0.00968   -0.00787   -0.01065
 24 Cu    0.00010   -0.01052   -0.00048
 25 Cu   -0.00552    0.01960    0.01019
 26 Cu   -0.00935   -0.00024   -0.00141
 27 Cu   -0.02049   -0.00262   -0.00193
 28 Cu    0.00675    0.00784    0.01604
 29 Cu    0.00502    0.00132    0.00259
 30 Cu   -0.00673    0.00647   -0.00581
 31 Cu   -0.00479   -0.01036   -0.00317
 32 Cu   -0.00161   -0.00796    0.00906
 33 Cu   -0.00899    0.01486    0.01253
 34 Cu   -0.00409    0.00515    0.00045
 35 Cu    0.01021   -0.01047    0.01065
 36 Cu    0.00669    0.01613    0.02040
 37 Cu   -0.00145   -0.00256   -0.01370
 38 Cu   -0.01064    0.00919    0.01738
 39 Cu    0.00825    0.00256    0.00634
 40 Cu   -0.00595    0.00625    0.01562
 41 Cu    0.00673   -0.00391    0.01773
 42 Cu    0.00622   -0.01116    0.00540
 43 Cu   -0.00176   -0.00367   -0.01248
 44 Cu   -0.00034    0.01798   -0.01758
 45 Cu   -0.00207   -0.00066    0.00067
 46 Cu   -0.01039   -0.00306   -0.02718
 47 Cu    0.01764    0.01555    0.01620
 48 Cu   -0.01194    0.01200   -0.01203
 49 Cu   -0.01307   -0.00590    0.00960
 50 Cu    0.00954   -0.01236    0.00875
 51 Cu   -0.00161   -0.00230   -0.00488
 52 Cu   -0.00486    0.00333   -0.00228
 53 Cu   -0.02663   -0.02328    0.01923
 54 Cl   -0.02229   -0.01803    0.00583
 55 Cl    0.02098    0.02276   -0.01050
 56 Cl   -0.00857    0.00826   -0.03960
 57 Cl   -0.10045    0.10109   -0.03207
 58 Cl   -0.07626   -0.07384    0.07160
 59 Cl    0.10580   -0.02983   -0.02796
 60 Cl    0.12159   -0.05312    0.04729
 61 Cl    0.11208   -0.11494    0.06166
 62 Cl   -0.08589   -0.05521   -0.00677
 63 Cl    0.03555    0.01837   -0.06625
 64 Cl    0.02502    0.01442   -0.01084
 65 Cl   -0.00670    0.03307   -0.00543
 66 Cl   -0.01414    0.00591   -0.00901
 67 Cl   -0.07078    0.09749   -0.06281
 68 Cl   -0.01481   -0.00867    0.03312
 69 Cl    0.07161    0.05570   -0.00309
 70 Cl    0.06276    0.01802   -0.06835
 71 Cl   -0.11411    0.02793    0.01559

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.790336   -0.005679   10.006004    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.150969    2.235482    9.968170    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.219070   -0.017003   10.105868    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.534262    2.239552   10.026020    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.836889    2.998705   12.127052    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.550313    0.748556   12.136211    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.452975    3.001783   12.121666    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.146680    0.757820   12.125922    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.443748    1.490998   14.296212    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.747027    3.752655   14.287820    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.832520    1.484184   14.292800    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.139508    3.751694   14.282802    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.822190   -0.038429   16.448910    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.127121    2.234814   16.442562    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.203947   -0.035506   16.451162    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.508936    2.228774   16.415086    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.801272    2.977393   18.574323    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.510473    0.718799   18.576644    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.430036    2.972147   18.589611    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.136612    0.713589   18.595724    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.420228    1.462681   20.760161    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.712490    3.755614   20.716782    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.771322    1.417244   20.684833    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.113255    3.753891   20.717039    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.475450    4.545834   10.021892    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.829323    4.541983   10.030132    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.151963    5.265976   12.179168    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.761634    5.267714   12.114401    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.058921    6.022970   14.253409    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.450749    6.025047   14.288978    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.435141    4.504954   16.443101    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.823387    4.502709   16.417336    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.099352    5.226445   18.588605    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.755379    5.218651   18.583093    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.004044    5.993849   20.688091    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.417770    5.971891   20.642969    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.497956   -0.013317    9.991886    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.764868    2.236029   10.029024    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.072564    3.011963   12.168162    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.734823    0.748587   12.133047    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.063948    1.475508   14.268918    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.373676    3.758046   14.281806    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.430366   -0.034641   16.420810    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.752392    2.229049   16.439538    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.055754    2.978040   18.570609    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.718416    0.707742   18.588960    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.072560    1.417413   20.664294    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.343295    3.723496   20.691573    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.076257    4.527841   10.023894    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.388368    5.270846   12.114250    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.677496    6.031111   14.282928    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.052091    4.500774   16.412151    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.353611    5.235187   18.553051    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.677087    6.001998   20.691794    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.236660    2.355527   22.606912    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.147500    3.939102    8.126624    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.317207    5.411776   22.585328    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.300928    0.138762    5.758363    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.100146    5.954230    3.107470    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.113049    1.279717   26.575568    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.717805    6.198954   24.242039    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.230505    1.566201    5.174433    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.913088    3.548408    4.289472    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.798576    2.659891   27.722723    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.686382    2.331643   22.616245    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.082043    2.994324    8.138678    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.123586    0.174699    8.080942    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.008775    4.903443   25.108285    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.920794    3.380353   25.840541    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.335236    2.397603    4.802043    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.211166    5.298538    4.800254    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.899166    0.556418   25.962054    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:57:41 -4737.944280  -3.24
iter:   2 14:58:26 -4737.953271  -4.13  -2.99
iter:   3 14:59:13 -4737.927159c -4.67  -2.94
iter:   4 14:59:58 -4737.920675c -4.53  -3.18
iter:   5 15:00:43 -4737.919787c -5.46  -3.47
iter:   6 15:01:29 -4737.919965c -4.92  -3.56
iter:   7 15:02:14 -4737.919213c -5.94  -3.71
iter:   8 15:14:34 -4737.918954c -5.66  -3.94
iter:   9 15:15:20 -4737.918918c -6.44  -4.14c
iter:  10 15:16:05 -4737.918913c -6.43  -4.08c
iter:  11 15:16:52 -4737.918783c -6.56  -4.20c
iter:  12 15:17:37 -4737.918780c -7.52c -4.52c

Converged after 12 iterations.

Dipole moment: (4.864860, -17.574476, -0.061885) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +497.656125
Potential:     -528.868743
External:        +0.000000
XC:            -4705.823769
Entropy (-ST):   -0.537304
Local:           -0.613741
--------------------------
Free energy:   -4738.187432
Extrapolated:  -4737.918780

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.67801    1.36964
  0   359      1.73648    1.09535
  0   360      1.81236    0.72365
  0   361      1.97232    0.20550

  1   358      1.18982    1.99304
  1   359      1.27271    1.98414
  1   360      1.53510    1.80141
  1   361      1.77908    0.88322


Fermi level: 1.75561

No gap

Forces in eV/Ang:
  0 Cu    0.00471   -0.01184    0.01910
  1 Cu   -0.00604    0.00354    0.02588
  2 Cu    0.00111    0.00357    0.00195
  3 Cu   -0.00112   -0.01502    0.01387
  4 Cu    0.00029    0.00344    0.00341
  5 Cu   -0.00360   -0.00202    0.00630
  6 Cu    0.00541   -0.00539    0.00880
  7 Cu    0.00570    0.00055    0.01593
  8 Cu    0.00347   -0.00345    0.00814
  9 Cu   -0.00052    0.01177    0.00650
 10 Cu    0.00027   -0.00283    0.00046
 11 Cu    0.01072   -0.01156    0.00630
 12 Cu   -0.00412   -0.00278   -0.00369
 13 Cu   -0.00902   -0.00866   -0.01075
 14 Cu   -0.00159   -0.00512   -0.00186
 15 Cu   -0.00237   -0.00138   -0.00849
 16 Cu   -0.01095    0.00013   -0.00496
 17 Cu   -0.01062    0.01051   -0.00917
 18 Cu    0.00294   -0.00689   -0.01463
 19 Cu   -0.00210   -0.00582   -0.00617
 20 Cu    0.00816   -0.01020    0.00983
 21 Cu    0.01411   -0.00962   -0.01383
 22 Cu   -0.00800    0.01656    0.00288
 23 Cu    0.01617   -0.00606   -0.01145
 24 Cu   -0.01220   -0.00648    0.00182
 25 Cu   -0.00228    0.01063   -0.00198
 26 Cu   -0.01442   -0.00359    0.00061
 27 Cu   -0.01759   -0.00226   -0.00012
 28 Cu    0.00673    0.00210    0.00934
 29 Cu    0.00093    0.00112   -0.00209
 30 Cu   -0.00637    0.00234   -0.00106
 31 Cu   -0.00330   -0.00960   -0.00233
 32 Cu   -0.00249   -0.00177    0.00602
 33 Cu   -0.00899    0.01296    0.00782
 34 Cu   -0.00468    0.00842   -0.00153
 35 Cu    0.00381   -0.00163    0.00740
 36 Cu    0.00064    0.01253    0.01953
 37 Cu    0.00284   -0.00276   -0.00571
 38 Cu   -0.00690    0.00604    0.00955
 39 Cu    0.00845    0.00048    0.00665
 40 Cu   -0.00464    0.00595    0.00884
 41 Cu    0.00689   -0.00588    0.00843
 42 Cu    0.00553   -0.00835    0.00397
 43 Cu   -0.00311   -0.00070   -0.01003
 44 Cu   -0.00061    0.01611   -0.01533
 45 Cu    0.00002   -0.00004    0.00135
 46 Cu   -0.01268   -0.00136   -0.02020
 47 Cu    0.01187    0.01057    0.00230
 48 Cu   -0.00675    0.00312   -0.01522
 49 Cu   -0.01046   -0.00369    0.00688
 50 Cu    0.01145   -0.01037    0.00599
 51 Cu   -0.00247   -0.00220   -0.00598
 52 Cu   -0.00463    0.00464   -0.00324
 53 Cu   -0.01378   -0.01327    0.00718
 54 Cl   -0.02566   -0.03380   -0.01438
 55 Cl    0.01811    0.03239    0.00135
 56 Cl   -0.01322    0.00928   -0.03004
 57 Cl   -0.04471    0.02610   -0.00619
 58 Cl   -0.08494   -0.09148    0.08802
 59 Cl    0.06902   -0.00062   -0.00841
 60 Cl    0.07942    0.02001    0.00335
 61 Cl    0.03920   -0.04236    0.02684
 62 Cl   -0.04065   -0.02829   -0.02107
 63 Cl    0.04081    0.01809   -0.05536
 64 Cl    0.03188    0.00562   -0.01476
 65 Cl    0.01027    0.03426    0.00879
 66 Cl   -0.00308    0.00027    0.00785
 67 Cl    0.01356    0.03531   -0.01048
 68 Cl   -0.01023   -0.00595    0.03497
 69 Cl    0.03725    0.02462    0.00868
 70 Cl    0.08874    0.02883   -0.10374
 71 Cl   -0.08814    0.02576    0.01183

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.788326   -0.006935   10.007583    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.147320    2.233045    9.959099    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.219626   -0.013766   10.102411    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.531715    2.239756   10.022768    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.837392    2.997968   12.123608    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.548263    0.749271   12.135132    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.448846    3.000743   12.118679    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.146012    0.759628   12.120885    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.436306    1.487772   14.296908    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.737609    3.754829   14.291857    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.826101    1.480620   14.288441    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.135570    3.750960   14.285441    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.816049   -0.044091   16.443514    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.123760    2.228641   16.435133    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.202253   -0.042352   16.451981    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.506458    2.219724   16.411723    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.797939    2.968498   18.578734    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.509752    0.711652   18.572854    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.432109    2.965583   18.581241    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.136281    0.701370   18.586061    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.411042    1.458276   20.744462    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.708046    3.753012   20.710810    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.766374    1.410810   20.679427    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.107538    3.744496   20.713613    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.480475    4.542526   10.018431    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.827283    4.550527   10.045767    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.154495    5.270272   12.179307    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.756822    5.268555   12.116244    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.055416    6.025184   14.257529    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.448179    6.025138   14.289726    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.431166    4.503372   16.441496    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.819539    4.496225   16.421534    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.097270    5.215255   18.596555    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.751887    5.215225   18.586576    ( 0.0000,  0.0000,  0.0000)
  34 Cu     7.999623    5.989227   20.690221    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.414502    5.963604   20.645263    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.494371   -0.011809    9.984674    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.761458    2.234743   10.024353    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.067440    3.013768   12.175614    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.732137    0.749836   12.130276    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.056159    1.473839   14.271007    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.368267    3.757574   14.288746    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.429299   -0.044766   16.423756    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.750755    2.220455   16.438101    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.056342    2.972107   18.573989    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.717882    0.695829   18.591059    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.062782    1.410283   20.662210    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.341755    3.716455   20.715257    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.074642    4.530779   10.029299    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.382426    5.270621   12.121118    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.673113    6.027668   14.282839    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.047954    4.494971   16.417438    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.351722    5.222374   18.563624    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.665892    5.992185   20.705001    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.243095    2.390983   22.607982    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.140215    3.930023    8.128767    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.317248    5.418456   22.592044    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.368439    0.066659    5.779296    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.087037    5.885343    3.105378    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.195166    1.333120   26.595362    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.820223    6.322542   24.186220    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.221608    1.497949    5.169503    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.900166    3.537409    4.344331    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.853069    2.688017   27.722042    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.660654    2.351216   22.616332    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.036659    2.993997    8.129168    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.096453    0.194259    8.069750    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.055737    4.996106   25.027496    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.884241    3.367945   25.819999    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.359884    2.352049    4.848122    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.262269    5.313718    4.874459    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.929183    0.594449   25.874686    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:18:55 -4738.261053  -2.03
iter:   2 15:19:40 -4738.387607  -2.94  -2.40
iter:   3 15:20:26 -4738.031926c -3.51  -2.36
iter:   4 15:21:11 -4737.937748  -3.23  -2.59
iter:   5 15:21:58 -4737.922889c -4.45  -2.90
iter:   6 15:22:43 -4737.928806c -3.65  -2.97
iter:   7 15:23:28 -4737.920568c -4.92  -3.15
iter:   8 15:24:13 -4737.913733c -4.10  -3.30
iter:   9 15:24:57 -4737.911706c -5.02  -3.34
iter:  10 15:25:42 -4737.909055c -5.36  -3.38
iter:  11 15:26:29 -4737.908202c -5.49  -3.73
iter:  12 15:27:14 -4737.908344c -5.59  -3.87
iter:  13 15:28:03 -4737.908081c -6.44  -3.92
iter:  14 15:28:48 -4737.908148c -5.71  -4.09c
iter:  15 15:29:35 -4737.908240c -6.03  -4.15c
iter:  16 15:30:20 -4737.908071c -6.24  -4.01c
iter:  17 15:31:06 -4737.907985c -6.45  -4.33c
iter:  18 15:31:52 -4737.907989c -7.47c -4.67c

Converged after 18 iterations.

Dipole moment: (9.429677, -10.815308, -0.022417) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +499.285958
Potential:     -530.022166
External:        +0.000000
XC:            -4706.281627
Entropy (-ST):   -0.536591
Local:           -0.621858
--------------------------
Free energy:   -4738.176284
Extrapolated:  -4737.907989

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.66976    1.36569
  0   359      1.72874    1.08829
  0   360      1.80255    0.72660
  0   361      1.96334    0.20515

  1   358      1.17942    1.99313
  1   359      1.26184    1.98440
  1   360      1.52532    1.80251
  1   361      1.77413    0.86247


Fermi level: 1.74645

No gap

Forces in eV/Ang:
  0 Cu    0.00678   -0.00725    0.00152
  1 Cu   -0.01221    0.01576    0.02356
  2 Cu   -0.00844   -0.01031   -0.00196
  3 Cu   -0.03002    0.02102   -0.00177
  4 Cu   -0.02010    0.01228    0.02688
  5 Cu   -0.01332    0.00744    0.00925
  6 Cu    0.00898    0.00031    0.01577
  7 Cu    0.00029   -0.01320    0.02447
  8 Cu    0.02118   -0.00178   -0.00378
  9 Cu    0.02208   -0.00419   -0.00324
 10 Cu    0.00421    0.01516   -0.00050
 11 Cu   -0.00098   -0.01240   -0.01647
 12 Cu    0.01881   -0.00368    0.01431
 13 Cu   -0.01024   -0.00802    0.02057
 14 Cu   -0.01660   -0.01143    0.00118
 15 Cu   -0.00416    0.01785    0.01520
 16 Cu   -0.00398   -0.00159   -0.02690
 17 Cu   -0.02370    0.00124    0.00385
 18 Cu   -0.01807   -0.01126   -0.00578
 19 Cu   -0.01730    0.01597    0.01256
 20 Cu    0.01925   -0.00980    0.01404
 21 Cu    0.00749   -0.02332   -0.01060
 22 Cu   -0.00339    0.00902    0.02246
 23 Cu    0.03486    0.00449   -0.00451
 24 Cu   -0.05707    0.00722   -0.00330
 25 Cu    0.01160   -0.02383   -0.06273
 26 Cu   -0.03079   -0.01622    0.00821
 27 Cu   -0.00764    0.00094    0.00646
 28 Cu    0.00324   -0.01797   -0.00324
 29 Cu   -0.01593    0.00204   -0.00685
 30 Cu   -0.00712   -0.01393    0.01927
 31 Cu    0.00179   -0.00857    0.00716
 32 Cu   -0.00782    0.01886   -0.01726
 33 Cu   -0.00873    0.00596   -0.01870
 34 Cu   -0.00566    0.01497    0.00153
 35 Cu   -0.02021    0.02884    0.01914
 36 Cu   -0.02171    0.00451    0.00561
 37 Cu    0.00982   -0.00482    0.00759
 38 Cu    0.00471   -0.00712   -0.02196
 39 Cu    0.00882   -0.00799    0.00739
 40 Cu    0.00216    0.00145   -0.00311
 41 Cu    0.00797   -0.01513   -0.00930
 42 Cu    0.00174    0.00145    0.00126
 43 Cu   -0.00866    0.00931    0.00182
 44 Cu   -0.00146    0.00896   -0.01695
 45 Cu    0.00302   -0.00115   -0.00788
 46 Cu   -0.01322    0.00772    0.01636
 47 Cu   -0.01082   -0.01114   -0.03134
 48 Cu    0.00812   -0.02648   -0.03685
 49 Cu   -0.00076    0.00791   -0.00577
 50 Cu    0.01859   -0.00138    0.01151
 51 Cu   -0.00424   -0.00195   -0.00386
 52 Cu   -0.00310    0.01101   -0.01294
 53 Cu    0.03413    0.01900   -0.02507
 54 Cl   -0.01103   -0.06824   -0.03343
 55 Cl    0.01137    0.05100    0.03465
 56 Cl   -0.00722    0.02732   -0.02062
 57 Cl    0.25568   -0.25338    0.13290
 58 Cl   -0.16519   -0.12760    0.27968
 59 Cl   -0.01052    0.00030   -0.01090
 60 Cl   -0.24601    0.29092   -0.19865
 61 Cl   -0.18738    0.28273   -0.08256
 62 Cl    0.08097    0.05906   -0.08582
 63 Cl    0.01764    0.01536   -0.09056
 64 Cl    0.04428   -0.00988   -0.01340
 65 Cl    0.05129    0.03546    0.04852
 66 Cl    0.02197   -0.00620    0.07619
 67 Cl    0.22640   -0.26055    0.19561
 68 Cl    0.01748   -0.00816    0.05109
 69 Cl   -0.13135   -0.06475    0.04678
 70 Cl    0.13622    0.05144   -0.27606
 71 Cl   -0.00379   -0.02673    0.00839

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.789647   -0.006109   10.006545    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.149718    2.234646    9.965062    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.219260   -0.015894   10.104683    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.533389    2.239622   10.024905    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.837062    2.998452   12.125871    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.549610    0.748801   12.135841    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.451560    3.001427   12.120642    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.146451    0.758440   12.124195    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.441197    1.489892   14.296450    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.743799    3.753400   14.289203    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.830320    1.482963   14.291306    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.138158    3.751442   14.283706    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.820085   -0.040369   16.447061    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.125969    2.232699   16.440016    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.203367   -0.037852   16.451443    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.508087    2.225672   16.413934    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.800129    2.974345   18.575834    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.510226    0.716350   18.575345    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.430746    2.969898   18.586742    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.136499    0.709401   18.592412    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.417080    1.461172   20.754781    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.710967    3.754722   20.714735    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.769626    1.415039   20.682981    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.111295    3.750671   20.715865    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.477172    4.544701   10.020706    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.828624    4.544911   10.035490    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.152831    5.267448   12.179216    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.759985    5.268003   12.115033    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.057720    6.023729   14.254821    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.449868    6.025078   14.289234    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.433779    4.504412   16.442551    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.822068    4.500487   16.418775    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.098638    5.222610   18.591330    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.754182    5.217477   18.584287    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.002529    5.992265   20.688821    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.416650    5.969051   20.643755    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.496727   -0.012800    9.989414    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.763699    2.235588   10.027423    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.070808    3.012582   12.170716    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.733903    0.749015   12.132097    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.061279    1.474936   14.269634    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.371822    3.757884   14.284184    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.430000   -0.038111   16.421820    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.751831    2.226104   16.439046    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.055956    2.976006   18.571767    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.718233    0.703659   18.589680    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.069209    1.414970   20.663579    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.342767    3.721083   20.699690    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.075703    4.528848   10.025746    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.386331    5.270769   12.116604    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.675994    6.029931   14.282898    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.050673    4.498785   16.413963    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.352963    5.230795   18.556675    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.673251    5.998635   20.696321    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.238865    2.367679   22.607279    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.145004    3.935991    8.127359    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.317221    5.414065   22.587630    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.324065    0.114051    5.765537    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.095653    5.930620    3.106753    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.141192    1.298019   26.582352    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.752906    6.241311   24.222909    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.227456    1.542809    5.172743    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.908660    3.544638    4.308274    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.817252    2.669530   27.722489    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.677564    2.338351   22.616275    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.066489    2.994212    8.135419    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.114287    0.181403    8.077106    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.024870    4.935201   25.080597    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.908266    3.376100   25.833500    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.343683    2.381991    4.817836    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.228681    5.303741    4.825686    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.909454    0.569452   25.932111    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:33:02 -4738.044285  -2.39
iter:   2 15:33:47 -4738.066446  -3.44  -2.63
iter:   3 15:34:32 -4737.987846c -3.92  -2.59
iter:   4 15:35:24 -4737.937031c -3.56  -2.73
iter:   5 15:36:10 -4737.928347c -4.76  -3.06
iter:   6 15:36:55 -4737.931150c -3.98  -3.16
iter:   7 15:37:42 -4737.924213c -4.98  -3.32
iter:   8 15:38:27 -4737.923411c -4.60  -3.54
iter:   9 15:39:12 -4737.923371c -5.50  -3.61
iter:  10 15:39:58 -4737.922149c -5.80  -3.57
iter:  11 15:40:43 -4737.921911c -5.40  -3.89
iter:  12 15:41:28 -4737.921858c -6.45  -4.08c
iter:  13 15:42:14 -4737.921720c -6.31  -4.25c
iter:  14 15:42:59 -4737.921707c -6.68  -4.39c
iter:  15 15:43:45 -4737.921728c -6.70  -4.48c
iter:  16 15:44:30 -4737.921717c -7.64c -4.66c

Converged after 16 iterations.

Dipole moment: (6.299149, -15.508531, -0.048064) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +498.200178
Potential:     -529.234184
External:        +0.000000
XC:            -4705.993543
Entropy (-ST):   -0.536937
Local:           -0.625700
--------------------------
Free energy:   -4738.190186
Extrapolated:  -4737.921717

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.67504    1.36828
  0   359      1.73363    1.09319
  0   360      1.80871    0.72533
  0   361      1.96906    0.20544

  1   358      1.18603    1.99308
  1   359      1.26880    1.98424
  1   360      1.53164    1.80172
  1   361      1.77730    0.87575


Fermi level: 1.75233

No gap

Forces in eV/Ang:
  0 Cu    0.00508   -0.01002    0.01185
  1 Cu   -0.00656    0.00641    0.02238
  2 Cu   -0.00151   -0.00054   -0.00280
  3 Cu   -0.01066   -0.00507    0.00495
  4 Cu   -0.00545    0.00521    0.01116
  5 Cu   -0.00617   -0.00081    0.00774
  6 Cu    0.00640   -0.00334    0.01037
  7 Cu    0.00307   -0.00480    0.01826
  8 Cu    0.00849   -0.00374    0.00568
  9 Cu    0.00623    0.00803    0.00550
 10 Cu    0.00186    0.00048    0.00250
 11 Cu    0.00791   -0.01126    0.00067
 12 Cu    0.00301   -0.00386    0.00112
 13 Cu   -0.00939   -0.00960   -0.00097
 14 Cu   -0.00484   -0.00793   -0.00199
 15 Cu   -0.00251    0.00303   -0.00100
 16 Cu   -0.00817    0.00031   -0.01236
 17 Cu   -0.01425    0.00555   -0.00565
 18 Cu   -0.00483   -0.00676   -0.01153
 19 Cu   -0.00816    0.00044   -0.00098
 20 Cu    0.01123   -0.00917    0.01065
 21 Cu    0.01197   -0.01226   -0.01145
 22 Cu   -0.00572    0.01518    0.00942
 23 Cu    0.02132   -0.00096   -0.00827
 24 Cu   -0.02647   -0.00196   -0.00205
 25 Cu    0.00402   -0.00078   -0.02472
 26 Cu   -0.01793   -0.00701    0.00310
 27 Cu   -0.01531    0.00051    0.00248
 28 Cu    0.00348   -0.00372    0.00724
 29 Cu   -0.00363    0.00179   -0.00114
 30 Cu   -0.00593   -0.00178    0.00491
 31 Cu   -0.00078   -0.00857    0.00107
 32 Cu   -0.00352    0.00466   -0.00233
 33 Cu   -0.00939    0.01078   -0.00184
 34 Cu   -0.00490    0.00782   -0.00054
 35 Cu   -0.00391    0.00534    0.01199
 36 Cu   -0.00779    0.01204    0.01217
 37 Cu    0.00279   -0.00386   -0.00419
 38 Cu   -0.00440    0.00112   -0.00180
 39 Cu    0.00824   -0.00243    0.00666
 40 Cu   -0.00152    0.00278    0.00710
 41 Cu    0.00686   -0.00878    0.00501
 42 Cu    0.00289   -0.00476    0.00244
 43 Cu   -0.00574    0.00272   -0.00678
 44 Cu   -0.00089    0.01524   -0.01652
 45 Cu    0.00052   -0.00137   -0.00290
 46 Cu   -0.01258    0.00286   -0.00700
 47 Cu    0.00493    0.00526   -0.00757
 48 Cu   -0.00410   -0.00558   -0.02420
 49 Cu   -0.00788    0.00225    0.00206
 50 Cu    0.01431   -0.00663    0.01033
 51 Cu   -0.00462   -0.00045   -0.00518
 52 Cu   -0.00477    0.00662   -0.00620
 53 Cu    0.00201   -0.00640   -0.00332
 54 Cl   -0.02461   -0.03783   -0.02666
 55 Cl    0.01932    0.03473    0.01391
 56 Cl   -0.00921    0.01158   -0.03417
 57 Cl    0.06271   -0.06914    0.03870
 58 Cl   -0.11027   -0.10221    0.15067
 59 Cl    0.03469    0.00237   -0.01052
 60 Cl   -0.03579    0.11163   -0.07176
 61 Cl   -0.03874    0.06699   -0.00914
 62 Cl    0.00555   -0.00328   -0.04390
 63 Cl    0.02966    0.01304   -0.06297
 64 Cl    0.03696    0.00543   -0.01726
 65 Cl    0.02240    0.03336    0.02239
 66 Cl    0.00567    0.00005    0.03690
 67 Cl    0.08564   -0.05728    0.05674
 68 Cl    0.00541   -0.00047    0.03291
 69 Cl   -0.02635   -0.00784    0.02295
 70 Cl    0.09634    0.02807   -0.15201
 71 Cl   -0.04034    0.00099    0.01075

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.787465   -0.008945   10.010901    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.146078    2.234190    9.966990    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.217661   -0.014296   10.103850    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.530038    2.238257   10.026397    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.835255    2.998366   12.126400    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.546943    0.748127   12.137541    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.449369    3.000237   12.122223    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.145212    0.757792   12.125258    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.439545    1.487490   14.297335    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.740429    3.754668   14.291118    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.827750    1.480560   14.289013    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.137229    3.748789   14.285160    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.818046   -0.043496   16.443312    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.123389    2.229179   16.435775    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.203366   -0.040001   16.452000    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.507682    2.222557   16.412357    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.798499    2.971319   18.575590    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.508531    0.714246   18.574618    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.429268    2.967158   18.582046    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.133332    0.705302   18.584861    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.413286    1.455371   20.745629    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.710229    3.749524   20.708624    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.766970    1.413042   20.680531    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.110747    3.747716   20.715364    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.474336    4.543499   10.023440    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.825229    4.548934   10.040267    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.150248    5.267976   12.181048    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.755344    5.267617   12.118739    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.056511    6.023775   14.257001    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.447284    6.024649   14.289980    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.431146    4.503388   16.441196    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.820930    4.497761   16.419967    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.097276    5.219134   18.593568    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.750069    5.217101   18.582093    ( 0.0000,  0.0000,  0.0000)
  34 Cu     7.998742    5.990388   20.680604    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.414760    5.964828   20.646985    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.493783   -0.010599    9.990034    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.760954    2.234813   10.028111    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.067534    3.012881   12.175490    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.732833    0.748694   12.133559    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.058215    1.473915   14.271920    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.370907    3.756202   14.287195    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.430734   -0.041646   16.421456    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.750198    2.224052   16.437451    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.055452    2.974562   18.569233    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.716828    0.699439   18.589042    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.064927    1.410876   20.662022    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.341622    3.719169   20.701464    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.074351    4.530110   10.031356    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.382734    5.270817   12.121296    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.675898    6.027452   14.285414    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.048372    4.496431   16.413170    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.351112    5.226900   18.554918    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.667459    5.992740   20.699192    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.236658    2.371471   22.603811    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.141166    3.936625    8.132649    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.313651    5.415317   22.583113    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.360686    0.069846    5.781849    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.083541    5.890605    3.111730    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.186107    1.334725   26.598882    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.812301    6.314532   24.174748    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.222930    1.520946    5.161896    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.907010    3.530215    4.336529    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.846197    2.680183   27.720506    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.672850    2.348000   22.614593    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.046596    2.997196    8.136313    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.103055    0.186518    8.080208    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.052941    4.983697   25.052046    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.887760    3.362673   25.824617    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.349719    2.352822    4.838284    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.261116    5.305667    4.853310    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.931218    0.602073   25.891185    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:45:41 -4738.046339  -2.56
iter:   2 15:46:26 -4737.963491  -3.58  -2.63
iter:   3 15:47:12 -4737.968461c -4.35  -2.87
iter:   4 15:47:57 -4737.976066c -4.17  -2.83
iter:   5 15:48:43 -4737.932324c -4.16  -2.82
iter:   6 15:49:28 -4737.930558c -4.87  -3.31
iter:   7 15:50:14 -4737.930652c -5.03  -3.44
iter:   8 15:51:00 -4737.929534c -5.81  -3.73
iter:   9 15:51:45 -4737.929063c -5.47  -3.85
iter:  10 15:52:30 -4737.929468c -5.66  -3.94
iter:  11 15:53:15 -4737.929072c -6.44  -3.95
iter:  12 15:54:00 -4737.928947c -6.54  -4.16c
iter:  13 15:54:44 -4737.928921c -6.19  -4.40c
iter:  14 15:55:28 -4737.928914c -7.57c -4.59c

Converged after 14 iterations.

Dipole moment: (9.503245, -10.861302, -0.037343) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +498.899291
Potential:     -529.762371
External:        +0.000000
XC:            -4706.178471
Entropy (-ST):   -0.536767
Local:           -0.618979
--------------------------
Free energy:   -4738.197297
Extrapolated:  -4737.928914

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.67580    1.37002
  0   359      1.73595    1.08746
  0   360      1.80906    0.72905
  0   361      1.97032    0.20527

  1   358      1.18841    1.99300
  1   359      1.26932    1.98434
  1   360      1.53267    1.80195
  1   361      1.77972    0.86956


Fermi level: 1.75349

No gap

Forces in eV/Ang:
  0 Cu   -0.00141   -0.00040    0.01207
  1 Cu   -0.01020    0.00900    0.02272
  2 Cu   -0.00638   -0.00851    0.00517
  3 Cu   -0.01676    0.01190    0.00246
  4 Cu   -0.01161    0.00688    0.01328
  5 Cu   -0.00921    0.00439    0.00206
  6 Cu    0.00553   -0.00233    0.00999
  7 Cu    0.00072   -0.00516    0.01760
  8 Cu    0.01185   -0.00114   -0.00121
  9 Cu    0.01366   -0.00332   -0.00084
 10 Cu    0.00282    0.00852    0.00397
 11 Cu    0.00068   -0.00697   -0.01015
 12 Cu    0.00681    0.00030    0.01337
 13 Cu   -0.00527   -0.00559    0.01416
 14 Cu   -0.01325   -0.00809    0.00483
 15 Cu   -0.00655    0.00743    0.00988
 16 Cu   -0.00473    0.00055   -0.01551
 17 Cu   -0.01761    0.00120   -0.00085
 18 Cu   -0.00857   -0.01000   -0.00794
 19 Cu   -0.00446    0.01105    0.01129
 20 Cu    0.00982    0.00053    0.01240
 21 Cu    0.00664   -0.00582   -0.01493
 22 Cu   -0.00045    0.01658    0.01647
 23 Cu    0.02304   -0.00416   -0.01439
 24 Cu   -0.02597    0.00232    0.00208
 25 Cu    0.00239   -0.01389   -0.02945
 26 Cu   -0.01977   -0.01042   -0.00003
 27 Cu   -0.00721   -0.00006   -0.00037
 28 Cu    0.00446   -0.01173   -0.00058
 29 Cu   -0.00552   -0.00014   -0.00504
 30 Cu   -0.00661   -0.00913    0.01387
 31 Cu    0.00034   -0.00902    0.00456
 32 Cu   -0.00728    0.01129   -0.00284
 33 Cu   -0.00759   -0.00041   -0.00424
 34 Cu   -0.00224    0.00519    0.01145
 35 Cu   -0.01249    0.01930    0.00333
 36 Cu   -0.00867    0.00237    0.01588
 37 Cu    0.00250   -0.00089    0.00596
 38 Cu    0.00203   -0.00287   -0.01455
 39 Cu    0.00576   -0.00548    0.00170
 40 Cu    0.00090    0.00444   -0.00090
 41 Cu    0.00420   -0.00752   -0.00448
 42 Cu   -0.00251   -0.00134    0.00557
 43 Cu   -0.00493    0.00119    0.00323
 44 Cu   -0.00444    0.00829   -0.01114
 45 Cu    0.00114   -0.00063   -0.00570
 46 Cu   -0.00566    0.00182   -0.01020
 47 Cu   -0.00178   -0.00838   -0.01773
 48 Cu   -0.00514   -0.01731   -0.02874
 49 Cu   -0.00283    0.00310   -0.00517
 50 Cu    0.00885   -0.00432    0.00189
 51 Cu   -0.00064   -0.00045    0.00272
 52 Cu   -0.00295    0.00924   -0.00203
 53 Cu    0.02712    0.01328   -0.02295
 54 Cl   -0.01393   -0.04878   -0.01241
 55 Cl    0.01408    0.03934    0.01063
 56 Cl   -0.00512    0.01430   -0.01579
 57 Cl    0.03916   -0.01791    0.03419
 58 Cl   -0.03152   -0.04174   -0.01534
 59 Cl    0.03063   -0.00559   -0.01487
 60 Cl   -0.01421    0.05502   -0.05013
 61 Cl    0.00304    0.03716    0.02114
 62 Cl   -0.01162   -0.00829   -0.04621
 63 Cl    0.02824   -0.00400   -0.01479
 64 Cl    0.03191   -0.00484   -0.01990
 65 Cl    0.03861    0.03053    0.02543
 66 Cl    0.01460    0.00001    0.03696
 67 Cl    0.03281   -0.03612    0.03590
 68 Cl    0.00794    0.02312   -0.02131
 69 Cl   -0.01671    0.01055    0.01793
 70 Cl    0.01138   -0.03043    0.01296
 71 Cl   -0.05560   -0.00782    0.01161

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.787292   -0.012086   10.018835    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.143101    2.235411    9.975259    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.217076   -0.014924   10.106031    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.527912    2.236931   10.032810    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.833647    2.998767   12.129587    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.545409    0.746850   12.141010    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.449604    2.997507   12.126051    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.144784    0.756161   12.131449    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.443233    1.485384   14.298164    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.741720    3.755318   14.291628    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.828796    1.479652   14.289084    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.139390    3.745046   14.285809    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.818233   -0.044268   16.443065    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.122509    2.227054   16.434912    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.203439   -0.039032   16.452815    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.508186    2.223450   16.411453    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.797700    2.973720   18.571242    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.505902    0.717385   18.574616    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.426790    2.967497   18.578763    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.129826    0.708776   18.582279    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.415189    1.451566   20.744345    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.713797    3.745493   20.702063    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.766484    1.417463   20.680165    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.115108    3.748724   20.712240    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.469650    4.541743   10.028313    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.821903    4.549938   10.039466    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.146034    5.264993   12.182527    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.751498    5.265914   12.122498    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.057664    6.022337   14.258607    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.446033    6.023795   14.290305    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.429689    4.502932   16.441649    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.821842    4.497169   16.419690    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.096417    5.222529   18.592434    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.745987    5.219714   18.579487    ( 0.0000,  0.0000,  0.0000)
  34 Cu     7.997718    5.991988   20.672288    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.414757    5.966359   20.648630    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.491971   -0.007522    9.998323    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.761260    2.234204   10.032130    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.066393    3.012721   12.178298    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.734901    0.746540   12.137057    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.059219    1.474115   14.273452    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.373615    3.754767   14.287577    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.431834   -0.041286   16.420091    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.749469    2.225699   16.435535    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.053624    2.978871   18.562278    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.714652    0.702150   18.585899    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.065812    1.411605   20.656307    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.343053    3.721983   20.689760    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.073438    4.530245   10.034980    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.380057    5.270373   12.123881    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.679037    6.024737   14.287349    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.047588    4.497021   16.410421    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.349408    5.231204   18.547363    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.668793    5.992266   20.693212    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.229111    2.354015   22.598595    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.145571    3.945757    8.136337    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.309093    5.413949   22.575966    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.355899    0.074452    5.791563    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.080429    5.878983    3.123847    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.180971    1.335586   26.587475    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.825662    6.318108   24.154802    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.227645    1.527588    5.173380    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.905114    3.530025    4.340656    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.847233    2.670620   27.702224    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.686658    2.350399   22.610108    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.052336    3.005407    8.142469    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.100814    0.182730    8.089430    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.063044    4.988198   25.054130    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.887041    3.359482   25.813966    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.345943    2.355322    4.850282    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.259502    5.297535    4.861337    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.924191    0.609190   25.884303    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:56:38 -4738.118252  -3.01
iter:   2 15:57:24 -4737.942264  -3.53  -2.63
iter:   3 15:58:08 -4737.940410c -4.90  -3.19
iter:   4 15:59:27 -4737.944783c -4.88  -3.22
iter:   5 16:00:13 -4737.936184c -4.54  -3.19
iter:   6 16:00:58 -4737.934751c -5.37  -3.62
iter:   7 16:01:44 -4737.934810c -5.44  -3.69
iter:   8 16:02:29 -4737.934646c -6.80  -3.89
iter:   9 16:03:15 -4737.934608c -5.71  -3.97
iter:  10 16:03:59 -4737.934576c -6.72  -4.16c
iter:  11 16:04:43 -4737.934570c -6.92  -4.18c
iter:  12 16:05:28 -4737.934508c -6.68  -4.28c
iter:  13 16:06:13 -4737.934516c -7.48c -4.53c

Converged after 13 iterations.

Dipole moment: (9.776773, -10.905390, -0.033518) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +500.174312
Potential:     -530.743504
External:        +0.000000
XC:            -4706.480977
Entropy (-ST):   -0.536759
Local:           -0.615968
--------------------------
Free energy:   -4738.202896
Extrapolated:  -4737.934516

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.67630    1.37503
  0   359      1.73735    1.08877
  0   360      1.81015    0.73173
  0   361      1.97202    0.20521

  1   358      1.19230    1.99284
  1   359      1.27093    1.98435
  1   360      1.53379    1.80295
  1   361      1.78102    0.87140


Fermi level: 1.75516

No gap

Forces in eV/Ang:
  0 Cu   -0.01012    0.01251    0.00631
  1 Cu   -0.00769    0.00555    0.00958
  2 Cu   -0.00881   -0.00731    0.00375
  3 Cu   -0.00755    0.01165   -0.00760
  4 Cu   -0.00965    0.00202    0.00718
  5 Cu   -0.00717    0.00477    0.00069
  6 Cu    0.00320    0.00085    0.00722
  7 Cu   -0.00239   -0.00048    0.01324
  8 Cu    0.00221    0.00028   -0.00046
  9 Cu    0.01011   -0.00814    0.00135
 10 Cu    0.00162    0.00365    0.00991
 11 Cu   -0.00142    0.00017   -0.00697
 12 Cu   -0.00093    0.00419    0.00935
 13 Cu   -0.00065    0.00052    0.00709
 14 Cu   -0.01127   -0.00715   -0.00005
 15 Cu   -0.00942    0.00109    0.00751
 16 Cu   -0.00261    0.00094   -0.00712
 17 Cu   -0.00817   -0.00366   -0.00571
 18 Cu   -0.00366   -0.00660   -0.00138
 19 Cu    0.00229    0.00568    0.01636
 20 Cu    0.00169    0.01342    0.01788
 21 Cu    0.00184    0.00954   -0.00105
 22 Cu    0.00655    0.01051    0.01754
 23 Cu    0.01462   -0.00528   -0.01645
 24 Cu   -0.00360    0.00432    0.00542
 25 Cu    0.00023   -0.01783   -0.02058
 26 Cu   -0.00930   -0.00682   -0.00057
 27 Cu   -0.00028   -0.00022   -0.00311
 28 Cu    0.00217   -0.00869   -0.00181
 29 Cu    0.00114   -0.00069    0.00043
 30 Cu   -0.00432   -0.00670    0.00489
 31 Cu   -0.00105   -0.00632   -0.00228
 32 Cu   -0.00442    0.00408   -0.00183
 33 Cu   -0.00317   -0.00518   -0.00119
 34 Cu   -0.00342   -0.00188    0.02853
 35 Cu    0.00026    0.01308    0.00022
 36 Cu   -0.00247   -0.00519    0.00477
 37 Cu   -0.00264    0.00431    0.00012
 38 Cu    0.00369   -0.00340   -0.01417
 39 Cu   -0.00117   -0.00266    0.00066
 40 Cu    0.00173    0.00209   -0.00095
 41 Cu   -0.00270   -0.00314   -0.00332
 42 Cu   -0.00605   -0.00010   -0.00001
 43 Cu   -0.00299   -0.00391    0.00303
 44 Cu   -0.00383   -0.00241   -0.00174
 45 Cu    0.00189    0.00093   -0.00582
 46 Cu   -0.00050    0.00588   -0.00886
 47 Cu   -0.00342   -0.00945   -0.00100
 48 Cu   -0.01165   -0.01373   -0.02587
 49 Cu    0.00248    0.00079   -0.00416
 50 Cu   -0.00209    0.00028   -0.00135
 51 Cu    0.00265    0.00008    0.00358
 52 Cu   -0.00251    0.00532    0.00896
 53 Cu    0.01771    0.01105   -0.01078
 54 Cl   -0.01379   -0.02393   -0.00763
 55 Cl    0.00126    0.01982   -0.00605
 56 Cl   -0.00564    0.01193   -0.01545
 57 Cl    0.02375   -0.00498    0.01983
 58 Cl    0.02447   -0.00359   -0.11270
 59 Cl   -0.03150    0.02402    0.00966
 60 Cl    0.05675   -0.00745   -0.00271
 61 Cl    0.00380    0.01402    0.01846
 62 Cl   -0.03222   -0.02979   -0.04025
 63 Cl    0.02119   -0.04500    0.08068
 64 Cl    0.01753   -0.01451   -0.01354
 65 Cl    0.03420    0.02086    0.01872
 66 Cl    0.01844    0.00878    0.01616
 67 Cl   -0.02974    0.04812   -0.01834
 68 Cl    0.00947    0.05246   -0.08438
 69 Cl    0.01471    0.02637    0.00795
 70 Cl   -0.02677   -0.05693    0.08592
 71 Cl    0.03043   -0.03831   -0.01862

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.782760   -0.014851   10.030945    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.132607    2.238991    9.987079    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.213018   -0.015699   10.109361    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.519403    2.238939   10.038584    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.827106    3.001973   12.133146    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.541591    0.746933   12.144505    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.446457    2.992819   12.132132    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.141306    0.755348   12.142584    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.449376    1.480743   14.299180    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.743245    3.754702   14.289808    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.830320    1.477749   14.290071    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.141276    3.737311   14.286503    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.814807   -0.049495   16.445432    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.120270    2.218465   16.436269    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.200017   -0.040259   16.453065    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.507699    2.221733   16.409882    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.791366    2.973415   18.566082    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.497148    0.717889   18.578698    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.416785    2.963327   18.575334    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.118536    0.709531   18.583891    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.416586    1.441218   20.745567    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.714570    3.735731   20.691070    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.765083    1.419243   20.686458    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.118566    3.744298   20.708920    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.458661    4.538604   10.034287    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.811378    4.553016   10.033454    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.137107    5.259678   12.183320    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.742845    5.263678   12.126536    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.056643    6.019236   14.260115    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.442128    6.021236   14.289958    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.425732    4.497472   16.442821    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.822710    4.492156   16.419167    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.092681    5.224486   18.591015    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.736762    5.218615   18.577513    ( 0.0000,  0.0000,  0.0000)
  34 Cu     7.993829    5.988509   20.665009    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.412949    5.966222   20.655098    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.485364   -0.002426   10.013681    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.757022    2.234081   10.041041    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.063121    3.012812   12.179891    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.736622    0.742518   12.143356    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.062162    1.474112   14.272833    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.376258    3.752967   14.286796    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.430164   -0.044084   16.416899    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.747103    2.225409   16.430390    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.045529    2.979850   18.550474    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.706661    0.704212   18.579627    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.065601    1.410811   20.649783    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.340444    3.723818   20.671513    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.068089    4.528757   10.037332    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.372720    5.270666   12.125537    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.681893    6.019186   14.288672    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.044829    4.494674   16.405127    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.342577    5.234704   18.535050    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.672075    5.988269   20.679876    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.220587    2.335672   22.592213    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.147342    3.962019    8.138674    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.300121    5.425097   22.564662    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.391155    0.031951    5.808549    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.059253    5.825783    3.095682    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.228758    1.373977   26.615629    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.891425    6.401043   24.101518    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.230742    1.513328    5.167950    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.897305    3.504302    4.335301    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.892543    2.687060   27.716967    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.706687    2.354652   22.608982    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.052031    3.011225    8.149754    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.099625    0.181166    8.108014    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.084662    5.040923   25.036914    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.869218    3.353304   25.809818    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.347325    2.329040    4.864716    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.294189    5.284383    4.886644    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.947921    0.640328   25.858437    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:07:22 -4738.359757  -2.33
iter:   2 16:08:07 -4738.064209  -2.98  -2.38
iter:   3 16:08:52 -4738.046820c -3.71  -2.63
iter:   4 16:09:36 -4737.967108c -4.23  -2.65
iter:   5 16:10:21 -4737.949149c -3.80  -2.85
iter:   6 16:11:06 -4737.944356c -4.82  -3.15
iter:   7 16:11:52 -4737.944407c -4.10  -3.19
iter:   8 16:12:38 -4737.942229c -5.61  -3.40
iter:   9 16:13:23 -4737.939487c -4.73  -3.53
iter:  10 16:14:08 -4737.939855c -5.46  -3.74
iter:  11 16:14:53 -4737.939240c -6.37  -3.77
iter:  12 16:15:39 -4737.938979c -5.67  -3.95
iter:  13 16:16:23 -4737.938948c -6.63  -4.14c
iter:  14 16:17:08 -4737.938918c -7.22  -4.33c
iter:  15 16:17:53 -4737.938900c -6.96  -4.43c
iter:  16 16:18:38 -4737.938926c -6.98  -4.57c
iter:  17 16:19:24 -4737.938906c -7.50c -4.62c

Converged after 17 iterations.

Dipole moment: (13.868594, -5.640483, -0.033353) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +500.003797
Potential:     -530.661443
External:        +0.000000
XC:            -4706.402754
Entropy (-ST):   -0.537160
Local:           -0.609927
--------------------------
Free energy:   -4738.207486
Extrapolated:  -4737.938906

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.67277    1.37868
  0   359      1.73510    1.08669
  0   360      1.80727    0.73269
  0   361      1.96839    0.20696

  1   358      1.19281    1.99261
  1   359      1.26948    1.98415
  1   360      1.52946    1.80585
  1   361      1.77814    0.87240


Fermi level: 1.75248

No gap

Forces in eV/Ang:
  0 Cu   -0.02217    0.02632    0.00359
  1 Cu    0.00342   -0.00261    0.00106
  2 Cu   -0.01202   -0.00359    0.00926
  3 Cu    0.01249   -0.00787   -0.00808
  4 Cu   -0.00115   -0.01510   -0.00613
  5 Cu   -0.00414   -0.00034   -0.00165
  6 Cu    0.00274    0.00744   -0.00187
  7 Cu   -0.00640    0.00401   -0.00026
  8 Cu   -0.01831    0.00222    0.00959
  9 Cu   -0.00043   -0.01121    0.01445
 10 Cu   -0.00458   -0.00668    0.02346
 11 Cu   -0.00256    0.01309    0.00258
 12 Cu   -0.01021    0.01191    0.00133
 13 Cu    0.00075    0.01438   -0.00658
 14 Cu   -0.00192   -0.00708   -0.00225
 15 Cu   -0.01527   -0.01028    0.00903
 16 Cu    0.00274    0.00120    0.01079
 17 Cu    0.01405   -0.00725   -0.02068
 18 Cu    0.01335   -0.00124    0.00431
 19 Cu    0.01995   -0.00380    0.01282
 20 Cu   -0.01055    0.03160    0.01532
 21 Cu   -0.00454    0.03347    0.01107
 22 Cu    0.00746    0.01291    0.00766
 23 Cu   -0.00231    0.00518   -0.02178
 24 Cu    0.02500    0.01141    0.01541
 25 Cu    0.00840   -0.02299    0.00408
 26 Cu    0.00815    0.00137   -0.00117
 27 Cu    0.01067   -0.00161   -0.00881
 28 Cu   -0.00090   -0.00383    0.00236
 29 Cu    0.01336   -0.00281    0.01500
 30 Cu   -0.00012    0.00355   -0.00966
 31 Cu   -0.00769    0.00161   -0.00929
 32 Cu   -0.00085   -0.01010   -0.00045
 33 Cu    0.00473   -0.00765    0.00437
 34 Cu   -0.01097   -0.00279    0.02558
 35 Cu    0.01363    0.00016   -0.01178
 36 Cu    0.01030   -0.01240   -0.00291
 37 Cu   -0.01458    0.00520   -0.00920
 38 Cu   -0.00017   -0.00145   -0.00567
 39 Cu   -0.01448    0.00519   -0.00559
 40 Cu   -0.00415   -0.00521    0.01378
 41 Cu   -0.01242   -0.00149    0.00559
 42 Cu   -0.01156    0.00152    0.00281
 43 Cu   -0.00340   -0.01124    0.00949
 44 Cu    0.00266   -0.00710    0.01782
 45 Cu    0.00288    0.00088    0.00161
 46 Cu    0.00054    0.00950   -0.01259
 47 Cu    0.00514   -0.01084    0.01422
 48 Cu   -0.02674    0.00552   -0.01282
 49 Cu    0.00856   -0.00481   -0.00047
 50 Cu   -0.01581    0.00646    0.00362
 51 Cu    0.00441    0.00282    0.00934
 52 Cu   -0.00019   -0.00290    0.03214
 53 Cu   -0.00834    0.00489    0.01655
 54 Cl    0.00088   -0.00328    0.00711
 55 Cl   -0.00617    0.00524   -0.01878
 56 Cl    0.01251   -0.00885   -0.00353
 57 Cl    0.00609    0.04584    0.00845
 58 Cl   -0.06248   -0.05151    0.10271
 59 Cl   -0.02602    0.00611   -0.00351
 60 Cl    0.09878   -0.11229    0.05535
 61 Cl    0.03564   -0.03830    0.03937
 62 Cl   -0.03066   -0.01480   -0.03981
 63 Cl    0.01424    0.01337   -0.09189
 64 Cl   -0.01031   -0.01795   -0.02764
 65 Cl    0.02946    0.00898   -0.00775
 66 Cl    0.01262    0.01923   -0.02864
 67 Cl   -0.11927    0.12115   -0.08878
 68 Cl    0.01915    0.00438    0.05852
 69 Cl   -0.00560    0.01485    0.00996
 70 Cl    0.04915    0.00818   -0.09610
 71 Cl    0.00333   -0.04423   -0.00773

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.784552   -0.013757   10.026155    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.136758    2.237575    9.982404    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.214623   -0.015393   10.108044    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.522769    2.238145   10.036300    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.829693    3.000705   12.131739    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.543101    0.746900   12.143123    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.447702    2.994673   12.129727    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.142682    0.755669   12.138180    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.446946    1.482578   14.298778    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.742642    3.754946   14.290528    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.829717    1.478502   14.289681    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.140530    3.740371   14.286229    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.816162   -0.047428   16.444496    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.121155    2.221863   16.435732    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.201371   -0.039774   16.452966    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.507891    2.222412   16.410503    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.793872    2.973535   18.568123    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.500610    0.717689   18.577083    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.420742    2.964976   18.576690    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.123002    0.709233   18.583253    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.416034    1.445311   20.745084    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.714264    3.739592   20.695418    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.765637    1.418539   20.683969    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.117198    3.746049   20.710233    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.463007    4.539845   10.031924    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.815541    4.551799   10.035832    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.140638    5.261780   12.183006    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.746267    5.264562   12.124939    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.057047    6.020462   14.259519    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.443673    6.022248   14.290095    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.427297    4.499631   16.442358    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.822366    4.494139   16.419374    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.094159    5.223712   18.591576    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.740411    5.219050   18.578294    ( 0.0000,  0.0000,  0.0000)
  34 Cu     7.995368    5.989885   20.667888    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.413664    5.966276   20.652540    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.487977   -0.004441   10.007607    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.758698    2.234130   10.037516    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.064415    3.012776   12.179261    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.735941    0.744109   12.140865    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.060998    1.474113   14.273078    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.375213    3.753679   14.287105    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.430824   -0.042978   16.418162    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.748039    2.225524   16.432425    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.048731    2.979463   18.555142    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.709822    0.703396   18.582108    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.065684    1.411125   20.652363    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.341476    3.723092   20.678730    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.070204    4.529346   10.036401    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.375622    5.270550   12.124882    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.680764    6.021382   14.288149    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.045920    4.495602   16.407221    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.345279    5.233320   18.539920    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.670777    5.989850   20.685151    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.223958    2.342927   22.594737    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.146641    3.955587    8.137750    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.303669    5.420688   22.569133    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.377210    0.048761    5.801831    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.067629    5.846825    3.106822    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.209857    1.358793   26.604494    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.865415    6.368241   24.122593    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.229517    1.518969    5.170098    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.900394    3.514476    4.337419    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.874622    2.680558   27.711136    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.698765    2.352970   22.609428    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.052151    3.008924    8.146873    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.100095    0.181785    8.100664    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.076112    5.020070   25.043723    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.876267    3.355747   25.811459    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.346778    2.339435    4.859007    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.280469    5.289585    4.876635    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.938535    0.628012   25.868668    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:20:34 -4738.003848  -3.15
iter:   2 16:21:19 -4737.950721  -3.93  -2.81
iter:   3 16:22:04 -4737.951352c -4.78  -3.13
iter:   4 16:22:49 -4737.946969c -4.98  -3.13
iter:   5 16:23:34 -4737.941373c -4.50  -3.20
iter:   6 16:24:20 -4737.940089c -5.22  -3.50
iter:   7 16:25:05 -4737.940480c -5.34  -3.66
iter:   8 16:25:50 -4737.939828c -6.01  -3.84
iter:   9 16:26:35 -4737.939886c -5.91  -4.00c
iter:  10 16:27:21 -4737.939857c -6.28  -4.03c
iter:  11 16:28:06 -4737.939671c -6.77  -4.02c
iter:  12 16:28:51 -4737.939655c -7.14  -4.38c
iter:  13 16:29:37 -4737.939646c -7.38  -4.49c
iter:  14 16:30:22 -4737.939648c -7.92c -4.62c

Converged after 14 iterations.

Dipole moment: (12.246310, -7.731518, -0.032482) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +500.185105
Potential:     -530.812866
External:        +0.000000
XC:            -4706.443044
Entropy (-ST):   -0.536983
Local:           -0.600352
--------------------------
Free energy:   -4738.208140
Extrapolated:  -4737.939648

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.67544    1.37709
  0   359      1.73725    1.08739
  0   360      1.80977    0.73176
  0   361      1.97111    0.20619

  1   358      1.19380    1.99270
  1   359      1.27123    1.98424
  1   360      1.53232    1.80486
  1   361      1.78042    0.87246


Fermi level: 1.75478

No gap

Forces in eV/Ang:
  0 Cu   -0.01766    0.02094    0.00757
  1 Cu   -0.00126    0.00090    0.00774
  2 Cu   -0.01128   -0.00461    0.01189
  3 Cu    0.00370    0.00038   -0.00461
  4 Cu   -0.00539   -0.00791   -0.00089
  5 Cu   -0.00578    0.00224   -0.00072
  6 Cu    0.00292    0.00446    0.00193
  7 Cu   -0.00461    0.00185    0.00532
  8 Cu   -0.00957    0.00136    0.00497
  9 Cu    0.00428   -0.01087    0.00794
 10 Cu   -0.00193   -0.00205    0.01702
 11 Cu   -0.00247    0.00736   -0.00234
 12 Cu   -0.00655    0.00872    0.00499
 13 Cu    0.00030    0.00885   -0.00084
 14 Cu   -0.00659   -0.00697   -0.00115
 15 Cu   -0.01339   -0.00527    0.00778
 16 Cu    0.00050    0.00097    0.00402
 17 Cu    0.00459   -0.00518   -0.01472
 18 Cu    0.00643   -0.00435    0.00161
 19 Cu    0.01348    0.00037    0.01428
 20 Cu   -0.00563    0.02487    0.01342
 21 Cu   -0.00214    0.02276    0.00386
 22 Cu    0.00780    0.01248    0.01015
 23 Cu    0.00445    0.00011   -0.02230
 24 Cu    0.01331    0.00806    0.01436
 25 Cu    0.00386   -0.02134   -0.00292
 26 Cu    0.00026   -0.00266   -0.00042
 27 Cu    0.00686   -0.00184   -0.00666
 28 Cu    0.00087   -0.00642   -0.00046
 29 Cu    0.00806   -0.00229    0.00797
 30 Cu   -0.00203   -0.00130   -0.00361
 31 Cu   -0.00530   -0.00190   -0.00726
 32 Cu   -0.00312   -0.00434   -0.00074
 33 Cu    0.00156   -0.00749    0.00197
 34 Cu   -0.00757   -0.00284    0.02461
 35 Cu    0.00857    0.00462   -0.01107
 36 Cu    0.00459   -0.00949    0.00348
 37 Cu   -0.01002    0.00472   -0.00223
 38 Cu    0.00140   -0.00191   -0.00877
 39 Cu   -0.00980    0.00210   -0.00280
 40 Cu   -0.00229   -0.00199    0.00678
 41 Cu   -0.00862   -0.00236    0.00020
 42 Cu   -0.00924    0.00102    0.00163
 43 Cu   -0.00346   -0.00850    0.00660
 44 Cu   -0.00098   -0.00547    0.01046
 45 Cu    0.00158    0.00138   -0.00124
 46 Cu   -0.00117    0.00931   -0.01439
 47 Cu    0.00148   -0.00951    0.00425
 48 Cu   -0.02071   -0.00267   -0.01494
 49 Cu    0.00546   -0.00301   -0.00178
 50 Cu   -0.01054    0.00378    0.00015
 51 Cu    0.00370    0.00113    0.00592
 52 Cu   -0.00157    0.00089    0.02308
 53 Cu    0.00106    0.00701    0.00164
 54 Cl   -0.00568   -0.00708    0.00203
 55 Cl    0.00012    0.00949   -0.01823
 56 Cl    0.00314   -0.00595   -0.00184
 57 Cl    0.01402    0.02270    0.00126
 58 Cl   -0.03411   -0.03715    0.02722
 59 Cl   -0.02672    0.01413    0.00805
 60 Cl    0.08582   -0.06891    0.04788
 61 Cl    0.02243   -0.02217    0.02122
 62 Cl   -0.03269   -0.02634   -0.04456
 63 Cl    0.01771   -0.00557   -0.02955
 64 Cl   -0.00243   -0.01496   -0.01855
 65 Cl    0.03124    0.01228   -0.00143
 66 Cl    0.01565    0.01853   -0.01677
 67 Cl   -0.08807    0.10424   -0.05818
 68 Cl    0.01819    0.02331    0.00722
 69 Cl    0.00044    0.01444   -0.00036
 70 Cl    0.01639   -0.01877   -0.03149
 71 Cl    0.01803   -0.04174   -0.00039

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.782797   -0.010324   10.030462    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.134583    2.240969    9.986565    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.213672   -0.015223   10.109019    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.521714    2.240605   10.035670    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.827604    3.003446   12.132383    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.542718    0.748980   12.143452    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.447902    2.994298   12.132329    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.142234    0.757306   12.143669    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.449782    1.481785   14.300170    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.745225    3.754301   14.290514    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.831658    1.478628   14.292962    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.142144    3.739004   14.286733    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.813983   -0.049004   16.448017    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.121587    2.218713   16.438080    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.198874   -0.041482   16.451672    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.507270    2.221433   16.410557    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.790875    2.973473   18.567837    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.498077    0.717538   18.578551    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.417814    2.962577   18.577011    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.120385    0.708521   18.589444    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.418586    1.444565   20.751286    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.715128    3.739371   20.694274    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.767215    1.419096   20.688633    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.120188    3.743940   20.707095    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.462206    4.539656   10.033491    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.813613    4.552549   10.029742    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.138977    5.260198   12.181835    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.745224    5.264895   12.124562    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.057084    6.019619   14.260249    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.444240    6.021728   14.290226    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.426828    4.497013   16.443403    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.823046    4.491580   16.418579    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.093218    5.224216   18.591211    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.738907    5.217724   18.580303    ( 0.0000,  0.0000,  0.0000)
  34 Cu     7.994321    5.988285   20.673663    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.415519    5.967582   20.655182    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.487710   -0.002005   10.013215    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.758195    2.235937   10.039673    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.064842    3.014114   12.177320    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.737264    0.743927   12.142411    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.064084    1.474963   14.272209    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.376023    3.754303   14.286639    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.429117   -0.044476   16.417628    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.747986    2.224197   16.430591    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.045729    2.978836   18.552995    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.707225    0.704967   18.580214    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.067573    1.412708   20.650049    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.341988    3.724158   20.675918    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.067818    4.530462   10.034222    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.374164    5.271657   12.122849    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.681650    6.020609   14.287483    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.046423    4.494828   16.407009    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.342949    5.235331   18.540217    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.674897    5.989523   20.680951    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.216726    2.336378   22.592818    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.151530    3.966404    8.132942    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.297633    5.428826   22.570234    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.369185    0.044542    5.800243    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.060723    5.840002    3.097950    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.209033    1.354899   26.610253    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.865120    6.372832   24.136387    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.235397    1.514033    5.175998    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.889521    3.515861    4.300982    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.890017    2.676968   27.708719    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.703716    2.354735   22.609633    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.061539    3.013016    8.147539    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.103853    0.187645    8.105613    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.074637    5.023831   25.043727    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.877612    3.365979   25.812386    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.345405    2.344773    4.857011    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.278783    5.276317    4.862587    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.937154    0.617535   25.877389    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:32:18 -4737.950317  -3.41
iter:   2 16:33:06 -4737.948604  -4.67  -3.20
iter:   3 16:33:52 -4737.951875c -5.00  -3.25
iter:   4 16:34:37 -4737.945405c -4.63  -3.20
iter:   5 16:35:24 -4737.944595c -5.57  -3.55
iter:   6 16:36:10 -4737.944232c -5.02  -3.66
iter:   7 16:36:55 -4737.943916c -6.05  -3.87
iter:   8 16:37:41 -4737.943825c -6.24  -4.06c
iter:   9 16:38:27 -4737.943767c -6.74  -4.24c
iter:  10 16:39:13 -4737.943812c -6.54  -4.27c
iter:  11 16:40:12 -4737.943713c -6.75  -4.28c
iter:  12 16:40:58 -4737.943709c -7.95c -4.61c

Converged after 12 iterations.

Dipole moment: (12.745921, -7.800288, -0.027523) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +500.552861
Potential:     -531.095517
External:        +0.000000
XC:            -4706.528772
Entropy (-ST):   -0.536647
Local:           -0.603957
--------------------------
Free energy:   -4738.212032
Extrapolated:  -4737.943709

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.67420    1.37821
  0   359      1.73589    1.08927
  0   360      1.80979    0.72713
  0   361      1.96970    0.20697

  1   358      1.19314    1.99268
  1   359      1.26994    1.98429
  1   360      1.53067    1.80603
  1   361      1.77866    0.87628


Fermi level: 1.75379

No gap

Forces in eV/Ang:
  0 Cu   -0.00490    0.01410   -0.00655
  1 Cu    0.00624   -0.00326   -0.00497
  2 Cu   -0.01020   -0.00077    0.00745
  3 Cu    0.01004   -0.00991   -0.00201
  4 Cu    0.00285   -0.01461   -0.00320
  5 Cu   -0.00456   -0.00430    0.00620
  6 Cu    0.00243    0.00764   -0.00166
  7 Cu   -0.00618    0.00004   -0.00422
  8 Cu   -0.01567    0.00204    0.00359
  9 Cu   -0.00464   -0.00633    0.00737
 10 Cu   -0.00670   -0.00505    0.00951
 11 Cu   -0.00260    0.01065   -0.00148
 12 Cu   -0.00338    0.00802   -0.00144
 13 Cu   -0.00447    0.01239   -0.00426
 14 Cu    0.00337   -0.00507    0.00296
 15 Cu   -0.01188   -0.00732    0.00935
 16 Cu    0.00508   -0.00039    0.00530
 17 Cu    0.01316   -0.00673   -0.01769
 18 Cu    0.01322    0.00059    0.00166
 19 Cu    0.01659   -0.00130    0.00445
 20 Cu   -0.00577    0.01825    0.00519
 21 Cu   -0.00063    0.02162    0.00807
 22 Cu   -0.00262    0.01285   -0.00341
 23 Cu   -0.00914    0.01531   -0.01394
 24 Cu    0.01141    0.01059    0.00509
 25 Cu    0.01130   -0.01884    0.00636
 26 Cu    0.00500    0.00429    0.00346
 27 Cu    0.00827    0.00057   -0.00074
 28 Cu   -0.00063   -0.00360    0.00062
 29 Cu    0.00821   -0.00345    0.00626
 30 Cu    0.00217    0.00555   -0.00743
 31 Cu   -0.01083    0.00403   -0.00203
 32 Cu    0.00000   -0.00807   -0.00482
 33 Cu    0.00317   -0.00217    0.00013
 34 Cu   -0.00468    0.00442    0.00520
 35 Cu    0.00016   -0.00180   -0.01753
 36 Cu    0.00003   -0.00792   -0.00839
 37 Cu   -0.01077    0.00248   -0.01339
 38 Cu   -0.00329   -0.00142    0.00051
 39 Cu   -0.01126    0.00453   -0.00037
 40 Cu   -0.00807   -0.00774    0.00895
 41 Cu   -0.00681   -0.00392   -0.00052
 42 Cu   -0.00841    0.00004    0.00670
 43 Cu   -0.00340   -0.00527    0.01107
 44 Cu    0.00559   -0.00027    0.01321
 45 Cu    0.00272   -0.00442    0.00542
 46 Cu   -0.00234    0.00697   -0.00688
 47 Cu    0.00619   -0.00628    0.01239
 48 Cu   -0.01877    0.01094   -0.00934
 49 Cu    0.00933   -0.00484    0.00371
 50 Cu   -0.01076    0.00336    0.00106
 51 Cu   -0.00043    0.00251    0.00948
 52 Cu    0.00269   -0.00584    0.02005
 53 Cu   -0.01833   -0.00014    0.02457
 54 Cl    0.00742    0.00160    0.00720
 55 Cl   -0.00481   -0.00916   -0.00212
 56 Cl    0.04008   -0.02012   -0.01186
 57 Cl    0.00257    0.02661    0.01033
 58 Cl   -0.00647   -0.01869   -0.04853
 59 Cl   -0.01404    0.00954    0.00476
 60 Cl    0.03527    0.00407    0.00037
 61 Cl   -0.00006    0.00369    0.01052
 62 Cl   -0.03195   -0.03311   -0.05954
 63 Cl    0.03274    0.00111   -0.05518
 64 Cl   -0.00695   -0.00758   -0.00302
 65 Cl    0.00728    0.00446   -0.01226
 66 Cl    0.00376    0.01714   -0.00721
 67 Cl   -0.01843    0.02920   -0.01158
 68 Cl    0.01862    0.01870    0.03096
 69 Cl   -0.00968    0.00519    0.00710
 70 Cl   -0.02046   -0.05463    0.06738
 71 Cl    0.00491   -0.03720    0.00169

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.777618   -0.000423   10.041450    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.129210    2.248579    9.991827    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.209498   -0.013456   10.112723    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.518885    2.246665   10.035202    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.823426    3.006738   12.133171    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.539778    0.752812   12.146678    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.447933    2.993986   12.137186    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.140150    0.760983   12.153905    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.452657    1.477850   14.302740    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.748371    3.750037   14.292805    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.833694    1.476490   14.300156    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.144215    3.735587   14.286229    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.807863   -0.053969   16.454757    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.119933    2.210988   16.440899    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.193100   -0.048957   16.452038    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.503098    2.215342   16.413490    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.783872    2.970679   18.567604    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.493340    0.714044   18.580121    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.410631    2.954566   18.576141    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.114449    0.705165   18.600788    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.420102    1.445404   20.762319    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.715024    3.738727   20.689519    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.768843    1.422780   20.699492    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.123786    3.740817   20.698229    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.461110    4.541511   10.038250    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.809478    4.554118   10.021307    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.135859    5.257868   12.180970    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.742800    5.265575   12.125994    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.056499    6.015124   14.262298    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.445397    6.018466   14.292578    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.423649    4.489380   16.445246    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.822076    4.483862   16.417479    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.088121    5.222521   18.591958    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.732098    5.212164   18.582843    ( 0.0000,  0.0000,  0.0000)
  34 Cu     7.988026    5.984693   20.682177    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.416904    5.969249   20.657900    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.484833    0.003645   10.024105    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.755270    2.241044   10.043541    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.064488    3.016514   12.175841    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.738836    0.743871   12.146196    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.068015    1.473899   14.273998    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.376413    3.752526   14.286462    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.422788   -0.050784   16.417974    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.745309    2.217260   16.428894    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.038060    2.975883   18.548607    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.700076    0.704556   18.577431    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.068566    1.414714   20.641997    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.341308    3.723713   20.668731    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.061188    4.535954   10.033046    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.371098    5.273768   12.121340    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.682002    6.017230   14.287830    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.045557    4.490495   16.408139    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.336359    5.235964   18.542562    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.678375    5.987769   20.676564    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.208411    2.328000   22.587601    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.160214    3.992478    8.123017    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.293509    5.452497   22.569875    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.365803    0.009481    5.808712    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.036141    5.789331    3.075113    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.225876    1.358605   26.626078    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.902320    6.436731   24.147595    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.247340    1.484260    5.196340    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.853047    3.518170    4.212373    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.957802    2.678767   27.691875    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.713887    2.367435   22.611319    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.074229    3.023589    8.146053    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.103242    0.208115    8.116434    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.087982    5.057449   25.018546    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.874489    3.401056   25.813842    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.347356    2.347305    4.877153    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.287120    5.240911    4.860075    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.936707    0.588793   25.868239    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:42:09 -4738.104348  -2.50
iter:   2 16:43:36 -4738.167381  -3.28  -2.57
iter:   3 16:44:21 -4737.981273c -3.89  -2.53
iter:   4 16:45:09 -4737.957222c -4.11  -2.82
iter:   5 16:45:55 -4737.955048c -4.31  -3.05
iter:   6 16:46:40 -4737.952826c -4.03  -3.17
iter:   7 16:47:26 -4737.948643c -5.17  -3.37
iter:   8 16:48:12 -4737.946764c -5.14  -3.66
iter:   9 16:48:57 -4737.946695c -5.31  -3.83
iter:  10 16:49:41 -4737.946731c -5.88  -3.89
iter:  11 16:50:27 -4737.946567c -5.75  -3.81
iter:  12 16:51:13 -4737.946329c -6.50  -4.21c
iter:  13 16:51:59 -4737.946241c -6.65  -4.37c
iter:  14 16:52:44 -4737.946212c -6.64  -4.47c
iter:  15 16:53:30 -4737.946217c -7.80c -4.60c

Converged after 15 iterations.

Dipole moment: (15.652198, -5.483533, -0.002485) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +500.822954
Potential:     -531.298637
External:        +0.000000
XC:            -4706.596258
Entropy (-ST):   -0.535897
Local:           -0.606328
--------------------------
Free energy:   -4738.214166
Extrapolated:  -4737.946217

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.66734    1.37905
  0   359      1.72831    1.09381
  0   360      1.80519    0.71755
  0   361      1.96236    0.20822

  1   358      1.18768    1.99259
  1   359      1.26326    1.98429
  1   360      1.52189    1.80971
  1   361      1.77106    0.88089


Fermi level: 1.74712

No gap

Forces in eV/Ang:
  0 Cu    0.01061   -0.00829   -0.02878
  1 Cu    0.02247   -0.00669   -0.01517
  2 Cu   -0.00454    0.00569   -0.00198
  3 Cu    0.00022   -0.01594   -0.00219
  4 Cu    0.01586   -0.02179   -0.00597
  5 Cu   -0.00082   -0.01338    0.01359
  6 Cu   -0.00110    0.00920   -0.01378
  7 Cu   -0.00579   -0.00601   -0.01675
  8 Cu   -0.02232    0.00337    0.00656
  9 Cu   -0.01625    0.00054    0.00300
 10 Cu   -0.01510   -0.00601   -0.00385
 11 Cu   -0.00741    0.01043    0.00838
 12 Cu    0.00889    0.00275   -0.01198
 13 Cu   -0.01164    0.01614   -0.00392
 14 Cu    0.01223    0.00282    0.00341
 15 Cu   -0.00654   -0.00198    0.00085
 16 Cu    0.01270   -0.00434    0.00291
 17 Cu    0.02160   -0.00271   -0.01243
 18 Cu    0.02422    0.01483    0.00112
 19 Cu    0.01394   -0.00234   -0.01537
 20 Cu   -0.00493   -0.00325   -0.00132
 21 Cu    0.00080    0.01601    0.01941
 22 Cu   -0.01917   -0.00087   -0.02412
 23 Cu   -0.02846    0.03377    0.00685
 24 Cu   -0.00563    0.01382   -0.01571
 25 Cu    0.01880   -0.01047    0.01199
 26 Cu    0.00950    0.01382    0.00766
 27 Cu    0.01040    0.00574    0.00930
 28 Cu   -0.00291    0.00387    0.00540
 29 Cu    0.00152   -0.00391    0.00218
 30 Cu    0.00942    0.01289   -0.00975
 31 Cu   -0.02176    0.01273    0.00713
 32 Cu    0.00652   -0.01250   -0.01775
 33 Cu    0.01348    0.00863   -0.00432
 34 Cu    0.00620    0.02069   -0.01579
 35 Cu   -0.01009   -0.00191   -0.02101
 36 Cu   -0.00603   -0.00939   -0.02864
 37 Cu    0.00013    0.00061   -0.02708
 38 Cu   -0.01193   -0.00281    0.01017
 39 Cu   -0.01897    0.01179    0.00470
 40 Cu   -0.02028   -0.01545    0.00831
 41 Cu   -0.00380   -0.00710    0.00298
 42 Cu   -0.00072    0.00285    0.01389
 43 Cu   -0.00319    0.00337    0.01445
 44 Cu    0.01586    0.00473    0.01661
 45 Cu    0.01005   -0.01465    0.01427
 46 Cu   -0.00439    0.00081    0.01520
 47 Cu    0.00667    0.00439    0.02440
 48 Cu   -0.00318    0.01478   -0.01064
 49 Cu    0.01558   -0.00852    0.01059
 50 Cu   -0.01096    0.00326    0.00387
 51 Cu   -0.00947    0.00110    0.00925
 52 Cu    0.00807   -0.01789    0.00772
 53 Cu   -0.03919    0.00349    0.04225
 54 Cl    0.01276    0.00254    0.02172
 55 Cl   -0.00803   -0.00569    0.03084
 56 Cl    0.04116   -0.03384    0.00700
 57 Cl    0.02067    0.00537    0.04538
 58 Cl    0.00519    0.00645   -0.02570
 59 Cl    0.05380   -0.01740   -0.03493
 60 Cl   -0.06105    0.07333   -0.07531
 61 Cl   -0.01979    0.02982   -0.02012
 62 Cl   -0.04336   -0.06498    0.02415
 63 Cl    0.00110   -0.02031   -0.00287
 64 Cl   -0.02508   -0.01371   -0.00148
 65 Cl    0.00422   -0.00203    0.00283
 66 Cl   -0.00055    0.01474   -0.01679
 67 Cl    0.05031   -0.08304    0.06014
 68 Cl    0.01430    0.01763   -0.03531
 69 Cl    0.03462    0.02764   -0.00886
 70 Cl   -0.00151   -0.00927    0.05827
 71 Cl   -0.05765    0.02444    0.03067

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.779831   -0.004654   10.036754    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.131506    2.245327    9.989578    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.211281   -0.014211   10.111140    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.520094    2.244075   10.035402    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.825211    3.005331   12.132834    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.541034    0.751174   12.145299    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.447920    2.994119   12.135110    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.141041    0.759412   12.149530    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.451428    1.479532   14.301642    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.747026    3.751860   14.291826    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.832824    1.477404   14.297081    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.143330    3.737047   14.286445    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.810478   -0.051847   16.451877    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.120640    2.214290   16.439694    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.195567   -0.045763   16.451881    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.504881    2.217945   16.412237    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.786865    2.971873   18.567704    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.495364    0.715537   18.579450    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.413701    2.957990   18.576513    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.116986    0.706599   18.595940    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.419454    1.445045   20.757604    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.715069    3.739002   20.691551    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.768147    1.421206   20.694851    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.122248    3.742151   20.702018    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.461578    4.540719   10.036216    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.811245    4.553448   10.024912    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.137191    5.258864   12.181340    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.743836    5.265284   12.125382    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.056749    6.017045   14.261422    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.444903    6.019860   14.291573    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.425008    4.492642   16.444458    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.822490    4.487160   16.417949    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.090299    5.223245   18.591639    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.735008    5.214540   18.581758    ( 0.0000,  0.0000,  0.0000)
  34 Cu     7.990716    5.986228   20.678538    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.416312    5.968536   20.656738    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.486063    0.001230   10.019451    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.756520    2.238862   10.041888    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.064639    3.015488   12.176473    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.738164    0.743895   12.144579    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.066335    1.474354   14.273233    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.376246    3.753285   14.286538    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.425493   -0.048088   16.417826    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.746453    2.220224   16.429619    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.041338    2.977145   18.550482    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.703131    0.704732   18.578620    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.068141    1.413857   20.645438    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.341599    3.723903   20.671803    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.064022    4.533606   10.033549    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.372409    5.272866   12.121985    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.681851    6.018674   14.287682    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.045927    4.492347   16.407656    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.339175    5.235693   18.541560    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.676889    5.988518   20.678439    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.211965    2.331581   22.589831    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.156503    3.981335    8.127259    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.295271    5.442381   22.570029    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.367249    0.024465    5.805093    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.046647    5.810986    3.084873    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.218678    1.357021   26.619315    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.886422    6.409423   24.142805    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.242236    1.496984    5.187646    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.868635    3.517183    4.250242    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.928833    2.677998   27.699073    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.709541    2.362007   22.610598    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.068806    3.019070    8.146688    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.103503    0.199367    8.111809    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.082279    5.043082   25.029308    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.875824    3.386065   25.813220    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.346522    2.346223    4.868545    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.283557    5.256042    4.861148    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.936898    0.601077   25.872149    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:54:40 -4737.980042  -3.24
iter:   2 16:55:26 -4737.993585  -3.98  -2.93
iter:   3 16:56:12 -4737.954330c -4.58  -2.87
iter:   4 16:57:03 -4737.949309c -4.79  -3.18
iter:   5 16:57:50 -4737.948773c -5.16  -3.43
iter:   6 16:58:35 -4737.948297c -5.02  -3.52
iter:   7 16:59:52 -4737.947992c -5.89  -3.72
iter:   8 17:00:37 -4737.947536c -5.82  -3.93
iter:   9 17:01:23 -4737.947424c -5.89  -4.20c
iter:  10 17:02:09 -4737.947480c -6.76  -4.37c
iter:  11 17:02:54 -4737.947437c -7.15  -4.37c
iter:  12 17:03:40 -4737.947408c -6.83  -4.46c
iter:  13 17:04:26 -4737.947403c -7.58c -4.81c

Converged after 13 iterations.

Dipole moment: (14.457303, -6.466632, -0.012381) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +500.706266
Potential:     -531.203341
External:        +0.000000
XC:            -4706.575393
Entropy (-ST):   -0.536191
Local:           -0.606839
--------------------------
Free energy:   -4738.215499
Extrapolated:  -4737.947403

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.66988    1.37876
  0   359      1.73114    1.09206
  0   360      1.80679    0.72161
  0   361      1.96511    0.20771

  1   358      1.18967    1.99263
  1   359      1.26576    1.98429
  1   360      1.52526    1.80817
  1   361      1.77394    0.87890


Fermi level: 1.74961

No gap

Forces in eV/Ang:
  0 Cu    0.00412    0.00149   -0.01982
  1 Cu    0.01597   -0.00529   -0.01045
  2 Cu   -0.00690    0.00384    0.00225
  3 Cu    0.00429   -0.01286   -0.00238
  4 Cu    0.01000   -0.01916   -0.00502
  5 Cu   -0.00237   -0.00872    0.01042
  6 Cu    0.00052    0.00836   -0.00929
  7 Cu   -0.00580   -0.00392   -0.01160
  8 Cu   -0.01905    0.00305    0.00631
  9 Cu   -0.01086   -0.00303    0.00563
 10 Cu   -0.01193   -0.00526    0.00246
 11 Cu   -0.00536    0.01013    0.00494
 12 Cu    0.00373    0.00476   -0.00634
 13 Cu   -0.00844    0.01446   -0.00302
 14 Cu    0.00862   -0.00034    0.00336
 15 Cu   -0.00914   -0.00453    0.00427
 16 Cu    0.00985   -0.00347    0.00406
 17 Cu    0.01771   -0.00441   -0.01486
 18 Cu    0.01981    0.00791    0.00100
 19 Cu    0.01533   -0.00172   -0.00839
 20 Cu   -0.00501    0.00722    0.00168
 21 Cu    0.00033    0.01781    0.01393
 22 Cu   -0.01214    0.00571   -0.01498
 23 Cu   -0.02018    0.02552   -0.00306
 24 Cu    0.00302    0.01186   -0.00689
 25 Cu    0.01410   -0.01453    0.00936
 26 Cu    0.00712    0.00993    0.00602
 27 Cu    0.01040    0.00370    0.00455
 28 Cu   -0.00195    0.00037    0.00382
 29 Cu    0.00408   -0.00374    0.00475
 30 Cu    0.00626    0.00907   -0.00820
 31 Cu   -0.01705    0.00856    0.00290
 32 Cu    0.00410   -0.01060   -0.01150
 33 Cu    0.00942    0.00378   -0.00207
 34 Cu    0.00140    0.01250   -0.00726
 35 Cu   -0.00522   -0.00268   -0.02076
 36 Cu   -0.00401   -0.00801   -0.02015
 37 Cu   -0.00525    0.00236   -0.02219
 38 Cu   -0.00809   -0.00232    0.00628
 39 Cu   -0.01604    0.00894    0.00251
 40 Cu   -0.01519   -0.01169    0.00895
 41 Cu   -0.00549   -0.00636    0.00153
 42 Cu   -0.00436    0.00199    0.01229
 43 Cu   -0.00370   -0.00029    0.01362
 44 Cu    0.01048    0.00238    0.01493
 45 Cu    0.00660   -0.00969    0.00911
 46 Cu   -0.00395    0.00442    0.00580
 47 Cu    0.00594    0.00029    0.01911
 48 Cu   -0.01020    0.01282   -0.01110
 49 Cu    0.01246   -0.00641    0.00809
 50 Cu   -0.01083    0.00309    0.00291
 51 Cu   -0.00621    0.00108    0.00924
 52 Cu    0.00486   -0.01263    0.01289
 53 Cu   -0.03026    0.00144    0.03315
 54 Cl    0.01134    0.00144    0.01305
 55 Cl   -0.00262   -0.00500    0.01147
 56 Cl    0.03627   -0.03381    0.00055
 57 Cl    0.03315   -0.00765    0.03033
 58 Cl    0.00315   -0.00793   -0.03814
 59 Cl    0.03248   -0.01151   -0.01881
 60 Cl   -0.02734    0.05236   -0.05357
 61 Cl   -0.00059    0.01089   -0.01562
 62 Cl   -0.02821   -0.04681   -0.00513
 63 Cl    0.00693   -0.00612   -0.01534
 64 Cl   -0.02539   -0.00783   -0.00374
 65 Cl    0.00647    0.00192   -0.00235
 66 Cl    0.00259    0.01845   -0.01761
 67 Cl    0.02268   -0.02560    0.03470
 68 Cl    0.02380    0.02079   -0.02202
 69 Cl    0.01589    0.02082   -0.02501
 70 Cl   -0.01284   -0.02960    0.04261
 71 Cl   -0.03639    0.00298    0.02654

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.779525   -0.003638   10.033707    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.133841    2.244249    9.986439    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.209623   -0.014302   10.110060    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.520851    2.242624   10.033074    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.825736    3.002644   12.131240    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.539231    0.750489   12.145130    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.448035    2.995721   12.132480    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.140163    0.758940   12.146490    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.447099    1.480286   14.301681    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.744990    3.751327   14.293405    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.829677    1.477147   14.297401    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.141243    3.739063   14.285911    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.810733   -0.050658   16.451070    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.118619    2.216496   16.439104    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.195351   -0.047276   16.452924    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.501637    2.216929   16.414193    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.788665    2.970874   18.569758    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.498590    0.714160   18.577535    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.417748    2.957727   18.576764    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.120975    0.705692   18.595860    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.418960    1.448982   20.758605    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.716167    3.742165   20.695697    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.767670    1.422418   20.692410    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.122599    3.745336   20.700089    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.462979    4.542421   10.034188    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.813273    4.550146   10.024689    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.136983    5.260133   12.181047    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.744659    5.265855   12.124132    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.056001    6.016504   14.261300    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.444666    6.019981   14.292097    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.424418    4.493595   16.444196    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.819415    4.487295   16.419150    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.090935    5.221439   18.592368    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.736666    5.214513   18.582507    ( 0.0000,  0.0000,  0.0000)
  34 Cu     7.990773    5.988506   20.681258    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.416661    5.969644   20.654775    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.485970   -0.000996   10.013587    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.756304    2.239546   10.036150    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.063469    3.014985   12.175420    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.735222    0.745174   12.142346    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.062152    1.473341   14.274870    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.373755    3.752062   14.287115    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.424314   -0.048402   16.420476    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.744842    2.219176   16.432683    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.044136    2.977055   18.555830    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.705913    0.702125   18.581072    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.067367    1.413872   20.646241    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.343433    3.722293   20.681969    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.064158    4.534434   10.031176    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.373281    5.271948   12.120829    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.678853    6.019221   14.288020    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.044972    4.492418   16.410934    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.340729    5.232894   18.548652    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.673765    5.989367   20.685892    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.214428    2.332121   22.592873    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.159271    3.982932    8.123964    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.290579    5.437376   22.576157    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.364099    0.019845    5.813936    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.044911    5.802051    3.086547    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.217405    1.358808   26.612814    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.893423    6.414777   24.134925    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.245333    1.492017    5.193251    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.864186    3.517622    4.246266    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.934799    2.678091   27.690182    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.705351    2.365095   22.608724    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.073733    3.020072    8.142943    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.099753    0.205128    8.106119    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.088586    5.051803   25.027420    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.880265    3.388519   25.806619    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.347533    2.348421    4.873783    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.283806    5.252818    4.867636    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.931981    0.596106   25.869444    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:05:35 -4738.046792  -3.38
iter:   2 17:06:21 -4738.034926  -3.65  -2.80
iter:   3 17:07:07 -4737.960744c -4.23  -2.84
iter:   4 17:07:52 -4737.953460c -5.60  -3.21
iter:   5 17:08:37 -4737.951868c -4.88  -3.45
iter:   6 17:10:10 -4737.951503c -5.83  -3.75
iter:   7 17:10:55 -4737.951645c -5.93  -3.86
iter:   8 17:11:41 -4737.951440c -6.62  -3.98
iter:   9 17:12:36 -4737.951409c -6.56  -4.15c
iter:  10 17:13:21 -4737.951370c -6.90  -4.30c
iter:  11 17:14:06 -4737.951370c -7.48c -4.42c

Converged after 11 iterations.

Dipole moment: (14.776754, -6.265415, -0.005268) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +500.527031
Potential:     -531.098254
External:        +0.000000
XC:            -4706.508307
Entropy (-ST):   -0.536129
Local:           -0.603776
--------------------------
Free energy:   -4738.219435
Extrapolated:  -4737.951370

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.66861    1.37842
  0   359      1.72924    1.09482
  0   360      1.80612    0.71851
  0   361      1.96389    0.20747

  1   358      1.18775    1.99267
  1   359      1.26349    1.98443
  1   360      1.52407    1.80790
  1   361      1.77217    0.88102


Fermi level: 1.74826

No gap

Forces in eV/Ang:
  0 Cu    0.00390   -0.00406   -0.01368
  1 Cu    0.01081   -0.00110   -0.00860
  2 Cu   -0.00392    0.00371    0.00411
  3 Cu   -0.00156   -0.00672    0.00480
  4 Cu    0.00545   -0.00750    0.00004
  5 Cu   -0.00123   -0.00621    0.00652
  6 Cu   -0.00229    0.00367   -0.00403
  7 Cu   -0.00281   -0.00532   -0.00528
  8 Cu   -0.00994    0.00193    0.00257
  9 Cu   -0.00582   -0.00309   -0.00310
 10 Cu   -0.00543   -0.00155   -0.00483
 11 Cu   -0.00582    0.00323    0.00274
 12 Cu    0.00506   -0.00016   -0.00353
 13 Cu   -0.00432    0.00854    0.00301
 14 Cu    0.00279    0.00201   -0.00068
 15 Cu   -0.00034    0.00307   -0.00166
 16 Cu    0.00407   -0.00008   -0.00336
 17 Cu    0.00528    0.00193   -0.00326
 18 Cu    0.00947    0.00822    0.00253
 19 Cu    0.00646    0.00155   -0.00613
 20 Cu   -0.00261   -0.00055   -0.00341
 21 Cu   -0.00389    0.00899    0.00507
 22 Cu   -0.00803   -0.00269   -0.01387
 23 Cu   -0.01454    0.01756    0.00326
 24 Cu   -0.00345    0.00750   -0.00523
 25 Cu    0.00924   -0.00428    0.00737
 26 Cu    0.00532    0.00516    0.00363
 27 Cu    0.00732    0.00205    0.00547
 28 Cu   -0.00168    0.00096    0.00213
 29 Cu   -0.00137   -0.00403   -0.00283
 30 Cu    0.00529    0.00422   -0.00340
 31 Cu   -0.01043    0.00750    0.00252
 32 Cu   -0.00121   -0.00174   -0.00998
 33 Cu    0.00926    0.00267   -0.00261
 34 Cu    0.00261    0.01145   -0.00907
 35 Cu   -0.01239    0.00016   -0.01568
 36 Cu   -0.00373   -0.00488   -0.01013
 37 Cu    0.00114   -0.00150   -0.00863
 38 Cu   -0.00450   -0.00290    0.00354
 39 Cu   -0.01028    0.00626    0.00270
 40 Cu   -0.00807   -0.00842   -0.00215
 41 Cu   -0.00204   -0.00398   -0.00376
 42 Cu    0.00037    0.00259    0.00641
 43 Cu   -0.00056    0.00214    0.00637
 44 Cu    0.00630    0.00030    0.00412
 45 Cu    0.00294   -0.00696    0.00962
 46 Cu   -0.00193   -0.00037    0.00356
 47 Cu   -0.00014    0.00448   -0.00040
 48 Cu   -0.00510    0.00605   -0.00546
 49 Cu    0.00918   -0.00539    0.00456
 50 Cu   -0.00421    0.00231   -0.00062
 51 Cu   -0.00488   -0.00142    0.00366
 52 Cu    0.00415   -0.00644   -0.00391
 53 Cu   -0.01435    0.00606    0.01404
 54 Cl   -0.00022   -0.00005    0.01212
 55 Cl   -0.00280   -0.00638    0.02387
 56 Cl    0.03809   -0.01900    0.00589
 57 Cl   -0.00044    0.02328    0.02256
 58 Cl   -0.00955   -0.02149   -0.01695
 59 Cl   -0.00381    0.00783    0.00135
 60 Cl   -0.01141    0.05300   -0.04600
 61 Cl   -0.00381    0.01146   -0.01443
 62 Cl    0.00773   -0.02376   -0.03159
 63 Cl    0.01824   -0.02397    0.02474
 64 Cl   -0.00997   -0.00612    0.00337
 65 Cl    0.00346    0.00381    0.00495
 66 Cl    0.00589    0.01182   -0.00341
 67 Cl    0.03287   -0.03094    0.03629
 68 Cl    0.02089    0.02714   -0.02600
 69 Cl   -0.01799   -0.00935   -0.00409
 70 Cl    0.01178   -0.01941    0.00062
 71 Cl   -0.00223   -0.01168    0.00925

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.776971   -0.000426   10.030654    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.135811    2.244249    9.983903    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.203533   -0.013149   10.111681    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.518895    2.240414   10.031329    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.825367    2.998321   12.129865    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.534432    0.749362   12.146831    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.447342    2.998756   12.129261    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.137274    0.757588   12.145169    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.439593    1.480723   14.303566    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.741992    3.749116   14.295326    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.823791    1.475225   14.298886    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.137674    3.740547   14.285771    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.810698   -0.050008   16.450491    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.113191    2.218804   16.438921    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.193609   -0.051019   16.455360    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.494358    2.214369   16.416887    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.789552    2.968237   18.571519    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.502230    0.711688   18.575032    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.422695    2.955741   18.577293    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.125655    0.704205   18.596458    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.416974    1.454313   20.763499    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.716683    3.746466   20.701646    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.764978    1.424560   20.690166    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.122209    3.750977   20.696523    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.461079    4.547328   10.032882    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.813558    4.544712   10.022983    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.133699    5.261785   12.181922    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.744672    5.266976   12.123297    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.055031    6.013956   14.261974    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.443527    6.018664   14.293344    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.421882    4.493318   16.443503    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.812120    4.485841   16.421002    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.089829    5.217287   18.592541    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.737835    5.213633   18.581796    ( 0.0000,  0.0000,  0.0000)
  34 Cu     7.988550    5.991669   20.684634    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.415076    5.971648   20.651081    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.484374   -0.003818   10.008200    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.753665    2.242697   10.027601    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.060662    3.014084   12.174194    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.728370    0.748351   12.141416    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.054262    1.470363   14.278047    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.370100    3.748077   14.287728    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.421936   -0.049582   16.425391    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.740297    2.216939   16.438188    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.046498    2.975463   18.562492    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.708228    0.696308   18.585753    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.064983    1.413071   20.645578    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.344679    3.719967   20.693325    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.061520    4.536764   10.026820    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.374165    5.269666   12.119337    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.673743    6.018806   14.289773    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.041783    4.491130   16.414760    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.340801    5.227654   18.557122    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.666804    5.990184   20.696226    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.218191    2.324667   22.599200    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.162818    3.995362    8.118835    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.284559    5.434603   22.583575    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.370625   -0.003263    5.830863    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.028817    5.765314    3.063919    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.235526    1.376549   26.625921    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.925073    6.459382   24.112798    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.253911    1.476330    5.193099    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.851005    3.500758    4.206721    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.975005    2.686879   27.691152    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.701809    2.371344   22.606216    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.087070    3.023018    8.138177    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.097584    0.217455    8.100555    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.100755    5.085154   25.025798    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.885900    3.398673   25.805136    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.346973    2.340814    4.873486    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.299253    5.234259    4.866293    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.935218    0.592882   25.871186    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:15:16 -4738.163132  -2.82
iter:   2 17:16:01 -4738.269988  -3.18  -2.59
iter:   3 17:16:46 -4737.967199c -3.86  -2.53
iter:   4 17:19:00 -4737.961569c -5.08  -3.04
iter:   5 17:19:45 -4737.958788c -4.40  -3.16
iter:   6 17:20:30 -4737.956682c -4.82  -3.37
iter:   7 17:21:15 -4737.957454c -5.36  -3.58
iter:   8 17:22:00 -4737.955960c -5.32  -3.63
iter:   9 17:22:45 -4737.955901c -6.43  -4.02c
iter:  10 17:23:31 -4737.955769c -6.38  -4.11c
iter:  11 17:24:16 -4737.955779c -6.76  -4.16c
iter:  12 17:25:01 -4737.955737c -6.78  -4.27c
iter:  13 17:25:48 -4737.955738c -7.35  -4.49c
iter:  14 17:26:35 -4737.955753c -7.30  -4.62c
iter:  15 17:27:21 -4737.955740c -7.62c -4.74c

Converged after 15 iterations.

Dipole moment: (16.813900, -4.309059, 0.000632) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +499.069534
Potential:     -529.924136
External:        +0.000000
XC:            -4706.216992
Entropy (-ST):   -0.536158
Local:           -0.616067
--------------------------
Free energy:   -4738.223819
Extrapolated:  -4737.955740

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.66353    1.37768
  0   359      1.72302    1.09953
  0   360      1.80193    0.71356
  0   361      1.95818    0.20831

  1   358      1.18212    1.99270
  1   359      1.25738    1.98456
  1   360      1.51890    1.80774
  1   361      1.76554    0.88774


Fermi level: 1.74300

No gap

Forces in eV/Ang:
  0 Cu    0.00943   -0.01185   -0.01372
  1 Cu    0.00560   -0.00177   -0.01456
  2 Cu    0.00451    0.00217   -0.00388
  3 Cu   -0.00123    0.00099    0.00818
  4 Cu    0.00099    0.00405    0.00379
  5 Cu    0.00133   -0.00464    0.00141
  6 Cu   -0.01031   -0.00176    0.00176
  7 Cu   -0.00129   -0.00593   -0.00239
  8 Cu   -0.00340    0.00059   -0.00074
  9 Cu   -0.00613   -0.00200   -0.00768
 10 Cu   -0.00147    0.00257   -0.00973
 11 Cu   -0.01087   -0.00262    0.00082
 12 Cu    0.00159   -0.00575   -0.00121
 13 Cu    0.00209    0.00109    0.01132
 14 Cu   -0.00263    0.00509   -0.00652
 15 Cu    0.01062    0.00733   -0.00626
 16 Cu    0.00308    0.00180   -0.00405
 17 Cu   -0.00616    0.00333    0.00433
 18 Cu   -0.00300    0.01039    0.01143
 19 Cu   -0.00337    0.00542    0.00069
 20 Cu    0.00059   -0.00677   -0.00765
 21 Cu   -0.00088   -0.00471    0.00367
 22 Cu    0.00282   -0.00792   -0.00847
 23 Cu   -0.01154    0.00280    0.01727
 24 Cu   -0.00138   -0.00143   -0.00789
 25 Cu    0.00481    0.00751    0.00611
 26 Cu    0.00745   -0.00045    0.00463
 27 Cu    0.00361   -0.00002    0.00315
 28 Cu   -0.00623    0.00288    0.00246
 29 Cu   -0.00966   -0.00341   -0.00661
 30 Cu    0.00248    0.00068    0.00486
 31 Cu    0.00204    0.00778    0.00115
 32 Cu   -0.00181    0.01122   -0.00582
 33 Cu    0.00586    0.00273    0.00679
 34 Cu    0.00857    0.00636   -0.00604
 35 Cu   -0.01624    0.00097   -0.00166
 36 Cu   -0.00898    0.00303   -0.00781
 37 Cu    0.00870   -0.00508    0.00026
 38 Cu   -0.00259   -0.00190    0.00225
 39 Cu   -0.00362   -0.00018    0.00166
 40 Cu   -0.00134   -0.00447   -0.01058
 41 Cu   -0.00367    0.00164   -0.00588
 42 Cu    0.00141    0.00282    0.00021
 43 Cu    0.00375    0.00148   -0.00220
 44 Cu    0.00065   -0.00255    0.00058
 45 Cu    0.00079   -0.00047    0.01012
 46 Cu   -0.00299    0.00252    0.01592
 47 Cu   -0.00965    0.01183   -0.00402
 48 Cu    0.00007   -0.00232    0.00228
 49 Cu   -0.00032   -0.00329    0.00168
 50 Cu   -0.00087    0.00110   -0.00280
 51 Cu   -0.00468   -0.00476    0.00051
 52 Cu    0.00557    0.00279   -0.00969
 53 Cu    0.00514    0.01075   -0.00101
 54 Cl   -0.00395    0.00818   -0.00385
 55 Cl   -0.00424   -0.00859    0.02768
 56 Cl    0.04386   -0.02261   -0.01594
 57 Cl   -0.00741    0.03891    0.01870
 58 Cl   -0.01936   -0.01475    0.03352
 59 Cl   -0.00322    0.00235   -0.00424
 60 Cl    0.00488   -0.00884   -0.01144
 61 Cl    0.02260   -0.02152   -0.00484
 62 Cl    0.02634   -0.00049   -0.01708
 63 Cl    0.00082    0.00275   -0.05485
 64 Cl   -0.00519   -0.00916    0.00439
 65 Cl   -0.00817    0.00118    0.01275
 66 Cl    0.00070    0.01391    0.01993
 67 Cl   -0.02675    0.00445   -0.00358
 68 Cl    0.01689    0.00345    0.02454
 69 Cl   -0.04186   -0.02781    0.01472
 70 Cl    0.01704    0.00187   -0.00836
 71 Cl    0.00549   -0.00635    0.00288

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.776853   -0.002180   10.030025    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.137193    2.242755    9.984949    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.202424   -0.013494   10.111828    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.518412    2.238287   10.032661    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.825230    2.996301   12.130478    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.533072    0.747508   12.148221    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.446674    2.998589   12.130337    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.136638    0.755622   12.145481    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.437495    1.480423   14.304333    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.741180    3.747905   14.295926    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.822499    1.474715   14.298287    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.136050    3.740615   14.285522    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.811052   -0.049806   16.449478    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.112085    2.220643   16.439023    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.193331   -0.050979   16.455133    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.493988    2.215071   16.416823    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.790564    2.968730   18.570038    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.502064    0.712660   18.573279    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.423686    2.957265   18.577024    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.126489    0.705366   18.594789    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.415593    1.455528   20.762545    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.716993    3.748209   20.701146    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.763439    1.425506   20.686830    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.120923    3.753489   20.695580    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.460484    4.547543   10.033771    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.813503    4.543116   10.025198    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.133759    5.261534   12.182780    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.745529    5.266267   12.124329    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.055017    6.013183   14.262557    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.443040    6.017529   14.292772    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.421974    4.494017   16.443167    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.810649    4.487009   16.420602    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.088859    5.218444   18.590683    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.737967    5.215127   18.581225    ( 0.0000,  0.0000,  0.0000)
  34 Cu     7.988879    5.994088   20.683722    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.412872    5.972915   20.648341    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.483390   -0.005347   10.007490    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.753801    2.241539   10.026482    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.059473    3.013142   12.174510    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.726496    0.748522   12.141889    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.052468    1.468946   14.278499    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.369227    3.746590   14.287069    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.421424   -0.049044   16.426425    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.739707    2.216503   16.439176    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.046961    2.976573   18.562065    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.708785    0.696005   18.586999    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.063445    1.414277   20.644702    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.344040    3.721295   20.691386    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.060934    4.537166   10.026510    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.374561    5.267864   12.120053    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.673025    6.018700   14.289920    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.040924    4.490847   16.415378    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.341323    5.228144   18.556561    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.665515    5.992751   20.697097    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.216765    2.325496   22.598030    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.163603    3.992426    8.123172    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.296485    5.428315   22.580955    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.368818    0.003431    5.840630    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.029575    5.757879    3.074070    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.233153    1.379160   26.617079    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.933417    6.463420   24.098429    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.255199    1.478130    5.195951    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.852836    3.495882    4.217524    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.974084    2.686216   27.681833    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.704186    2.368676   22.603293    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.086327    3.024047    8.139835    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.097392    0.219371    8.101624    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.104064    5.091611   25.020382    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.890843    3.400950   25.800238    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.344288    2.339015    4.883079    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.300116    5.232024    4.876905    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.932272    0.590333   25.862739    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:28:32 -4737.969243  -3.74
iter:   2 17:29:18 -4737.968991  -4.55  -3.19
iter:   3 17:30:04 -4737.960885c -5.12  -3.22
iter:   4 17:30:50 -4737.958802c -5.56  -3.42
iter:   5 17:31:35 -4737.958135c -5.35  -3.66
iter:   6 17:32:21 -4737.958149c -5.61  -3.91
iter:   7 17:33:06 -4737.958227c -6.34  -4.06c
iter:   8 17:33:50 -4737.957967c -6.15  -4.20c
iter:   9 17:34:35 -4737.957958c -7.11  -4.48c
iter:  10 17:35:20 -4737.957945c -7.03  -4.52c
iter:  11 17:36:06 -4737.957949c -7.41c -4.51c

Converged after 11 iterations.

Dipole moment: (16.531494, -4.798219, 0.001450) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +499.556689
Potential:     -530.289487
External:        +0.000000
XC:            -4706.348825
Entropy (-ST):   -0.536140
Local:           -0.608256
--------------------------
Free energy:   -4738.226019
Extrapolated:  -4737.957949

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.66633    1.37912
  0   359      1.72611    1.09977
  0   360      1.80462    0.71562
  0   361      1.96173    0.20755

  1   358      1.18536    1.99269
  1   359      1.26063    1.98454
  1   360      1.52286    1.80629
  1   361      1.76869    0.88770


Fermi level: 1.74613

No gap

Forces in eV/Ang:
  0 Cu    0.00180   -0.00602   -0.00474
  1 Cu   -0.00212   -0.00102   -0.01177
  2 Cu    0.00579    0.00034   -0.00147
  3 Cu    0.00253    0.00540    0.00843
  4 Cu   -0.00020    0.00596    0.00049
  5 Cu    0.00417   -0.00068   -0.00791
  6 Cu   -0.00934   -0.00370   -0.00402
  7 Cu   -0.00115   -0.00215   -0.00515
  8 Cu    0.00030    0.00063   -0.00071
  9 Cu   -0.00540   -0.00004   -0.00741
 10 Cu    0.00013    0.00058   -0.00463
 11 Cu   -0.00747   -0.00363    0.00591
 12 Cu   -0.00211   -0.00349   -0.00062
 13 Cu    0.00554   -0.00434    0.00616
 14 Cu   -0.00119    0.00714   -0.00894
 15 Cu    0.00952    0.00338   -0.01151
 16 Cu   -0.00117    0.00468   -0.00111
 17 Cu   -0.00662    0.00323    0.00478
 18 Cu   -0.00644    0.00852    0.01187
 19 Cu   -0.00533    0.00383    0.00328
 20 Cu   -0.00031   -0.00128   -0.00614
 21 Cu   -0.00568   -0.00232    0.00465
 22 Cu    0.00665   -0.00674   -0.00241
 23 Cu   -0.00665   -0.00557    0.01551
 24 Cu    0.00594   -0.00303    0.00026
 25 Cu    0.00033    0.00933    0.00574
 26 Cu    0.00457   -0.00092   -0.00042
 27 Cu   -0.00088   -0.00114   -0.00205
 28 Cu   -0.00732    0.00233    0.00323
 29 Cu   -0.00804   -0.00084   -0.00056
 30 Cu   -0.00071   -0.00069    0.00315
 31 Cu    0.00554    0.00472   -0.00287
 32 Cu    0.00115    0.00760   -0.00081
 33 Cu    0.00599    0.00111    0.00837
 34 Cu    0.00772   -0.00175    0.00179
 35 Cu   -0.00349   -0.00110    0.00298
 36 Cu    0.00034    0.00316    0.00046
 37 Cu    0.00530   -0.00337    0.00824
 38 Cu    0.00025   -0.00293   -0.00220
 39 Cu   -0.00021   -0.00422   -0.00386
 40 Cu    0.00242   -0.00024   -0.00965
 41 Cu   -0.00500    0.00583   -0.00075
 42 Cu    0.00251    0.00291   -0.00620
 43 Cu    0.00424    0.00194   -0.00542
 44 Cu   -0.00014   -0.00475    0.00027
 45 Cu   -0.00257    0.00446    0.00204
 46 Cu    0.00286    0.00608    0.01447
 47 Cu   -0.00813    0.00711   -0.00421
 48 Cu    0.00245   -0.00828    0.00820
 49 Cu   -0.00245    0.00142   -0.00153
 50 Cu   -0.00266    0.00041   -0.00227
 51 Cu   -0.00258   -0.00272   -0.00505
 52 Cu    0.00163    0.00366   -0.00877
 53 Cu    0.01482    0.00756   -0.01628
 54 Cl   -0.00517    0.01678    0.00041
 55 Cl   -0.00900   -0.00996    0.00960
 56 Cl    0.00735   -0.01435   -0.00162
 57 Cl    0.00593    0.02091    0.02306
 58 Cl   -0.00511   -0.01636   -0.00012
 59 Cl    0.02219   -0.00445   -0.01190
 60 Cl    0.02071   -0.00313   -0.00795
 61 Cl    0.00373   -0.00350   -0.01419
 62 Cl    0.01881   -0.01075   -0.01653
 63 Cl    0.01079   -0.02457    0.01739
 64 Cl   -0.00794   -0.00568    0.00120
 65 Cl   -0.00536    0.00039    0.00700
 66 Cl   -0.00068    0.01318    0.00434
 67 Cl   -0.00534    0.00200    0.00329
 68 Cl    0.01755    0.02499   -0.01543
 69 Cl   -0.00948   -0.01071   -0.00127
 70 Cl    0.01857   -0.00559   -0.01403
 71 Cl   -0.02059    0.00852    0.01616

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.775853   -0.003529   10.028526    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.137943    2.241432    9.984815    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.200584   -0.013542   10.111556    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.517593    2.236795   10.033676    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.824174    2.995046   12.130343    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.531141    0.745949   12.148248    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.444085    2.998609   12.130880    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.134759    0.753716   12.145586    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.434437    1.480363   14.305700    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.739293    3.746459   14.295776    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.820252    1.474139   14.297855    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.132725    3.740563   14.286252    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.810185   -0.050533   16.448968    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.110833    2.221481   16.440602    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.192160   -0.050863   16.453730    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.493578    2.215309   16.415740    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.790825    2.968922   18.569547    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.501002    0.712888   18.572048    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.424058    2.958870   18.578750    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.126646    0.705694   18.595029    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.414280    1.456253   20.762615    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.716700    3.750160   20.702501    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.762847    1.425089   20.684100    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.118840    3.755457   20.696014    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.460266    4.547826   10.034281    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.812637    4.542166   10.026168    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.133427    5.261461   12.182881    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.745915    5.265812   12.124623    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.053406    6.012435   14.263659    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.441113    6.016041   14.292003    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.421586    4.493995   16.443129    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.808721    4.488011   16.420233    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.088109    5.219517   18.588605    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.738911    5.216004   18.582683    ( 0.0000,  0.0000,  0.0000)
  34 Cu     7.990358    5.995554   20.685953    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.410628    5.973871   20.646625    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.481790   -0.006495   10.006442    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.753459    2.240897   10.025212    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.057497    3.012215   12.173609    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.723156    0.748805   12.141544    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.050179    1.467340   14.277628    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.366847    3.745829   14.286196    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.420188   -0.048854   16.427495    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.739011    2.215604   16.439994    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.047254    2.976083   18.563180    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.708764    0.695420   18.588842    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.062445    1.416244   20.646451    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.342947    3.723227   20.692253    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.059059    4.537182   10.025351    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.374309    5.266391   12.119507    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.670762    6.018639   14.289435    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.039330    4.489773   16.416315    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.341531    5.228030   18.557171    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.665453    5.995592   20.697529    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.213571    2.327158   22.598276    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.164264    3.992287    8.126468    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.305340    5.420461   22.581879    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.370260    0.002311    5.856453    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.025059    5.739520    3.074152    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.240897    1.387627   26.614168    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.951928    6.481374   24.078291    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.258808    1.473571    5.194339    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.852468    3.483375    4.214429    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.986615    2.686754   27.674460    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.703500    2.366824   22.600375    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.087929    3.025324    8.140737    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.097467    0.226991    8.103226    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.110512    5.108789   25.014752    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.896940    3.405338   25.796034    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.340902    2.332482    4.889348    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.308077    5.223365    4.884905    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.932999    0.592369   25.858009    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:37:16 -4737.979272  -3.53
iter:   2 17:38:02 -4737.983742  -4.25  -3.08
iter:   3 17:39:41 -4737.963868c -4.85  -3.04
iter:   4 17:40:28 -4737.961495c -5.49  -3.38
iter:   5 17:41:17 -4737.960651c -5.20  -3.55
iter:   6 17:42:05 -4737.960726c -5.26  -3.75
iter:   7 17:42:53 -4737.960661c -6.32  -3.91
iter:   8 17:43:40 -4737.960255c -5.72  -4.05c
iter:   9 17:44:27 -4737.960242c -6.82  -4.34c
iter:  10 17:45:14 -4737.960250c -6.88  -4.44c
iter:  11 17:46:00 -4737.960231c -7.20  -4.33c
iter:  12 17:46:45 -4737.960202c -7.33  -4.49c
iter:  13 17:47:32 -4737.960205c -7.79c -4.80c

Converged after 13 iterations.

Dipole moment: (16.896430, -4.626089, 0.000997) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +499.876134
Potential:     -530.540978
External:        +0.000000
XC:            -4706.415249
Entropy (-ST):   -0.536334
Local:           -0.611944
--------------------------
Free energy:   -4738.228372
Extrapolated:  -4737.960205

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.66997    1.38094
  0   359      1.73008    1.10027
  0   360      1.80850    0.71647
  0   361      1.96585    0.20744

  1   358      1.18920    1.99270
  1   359      1.26440    1.98459
  1   360      1.52804    1.80434
  1   361      1.77256    0.88864


Fermi level: 1.75020

No gap

Forces in eV/Ang:
  0 Cu   -0.00176   -0.00302    0.00642
  1 Cu   -0.00727   -0.00068   -0.00737
  2 Cu    0.00672   -0.00211    0.00350
  3 Cu    0.00348    0.00695    0.01001
  4 Cu   -0.00115    0.00486    0.00307
  5 Cu    0.00508    0.00138   -0.00964
  6 Cu   -0.00501   -0.00652   -0.00461
  7 Cu   -0.00044    0.00113   -0.00410
  8 Cu    0.00282   -0.00021   -0.00352
  9 Cu   -0.00590    0.00137   -0.00517
 10 Cu    0.00115   -0.00115   -0.00214
 11 Cu   -0.00268   -0.00538    0.00472
 12 Cu   -0.00195   -0.00012    0.00277
 13 Cu    0.00659   -0.00649    0.00150
 14 Cu   -0.00045    0.00738   -0.00547
 15 Cu    0.00602    0.00226   -0.00791
 16 Cu   -0.00499    0.00695    0.00104
 17 Cu   -0.00570    0.00517    0.00688
 18 Cu   -0.00688    0.00549    0.00749
 19 Cu   -0.00576    0.00354    0.00222
 20 Cu    0.00151    0.00314   -0.00692
 21 Cu   -0.00896   -0.00007    0.00045
 22 Cu    0.00046   -0.00476   -0.00365
 23 Cu   -0.00097   -0.00538    0.00842
 24 Cu    0.00537   -0.00497    0.00686
 25 Cu   -0.00055    0.00879    0.00836
 26 Cu   -0.00036   -0.00184    0.00116
 27 Cu   -0.00512   -0.00336   -0.00342
 28 Cu   -0.00708    0.00086    0.00027
 29 Cu   -0.00471    0.00114    0.00293
 30 Cu   -0.00283   -0.00189    0.00495
 31 Cu    0.00683    0.00134   -0.00286
 32 Cu    0.00364    0.00342    0.00615
 33 Cu    0.00277    0.00074    0.00615
 34 Cu    0.00305   -0.00442   -0.00005
 35 Cu    0.00626    0.00145    0.00696
 36 Cu    0.00584    0.00196    0.01015
 37 Cu    0.00298   -0.00343    0.01484
 38 Cu    0.00133   -0.00395    0.00108
 39 Cu    0.00468   -0.00684   -0.00487
 40 Cu    0.00243    0.00424   -0.00779
 41 Cu   -0.00572    0.00566    0.00141
 42 Cu    0.00197    0.00174   -0.00638
 43 Cu    0.00298    0.00462   -0.00310
 44 Cu   -0.00108   -0.00135   -0.00004
 45 Cu   -0.00398    0.01162   -0.00300
 46 Cu    0.00707    0.00328    0.00561
 47 Cu   -0.00506    0.00066   -0.00865
 48 Cu    0.00845   -0.01070    0.01586
 49 Cu   -0.00642    0.00356   -0.00020
 50 Cu   -0.00369    0.00009   -0.00239
 51 Cu   -0.00083   -0.00037   -0.00536
 52 Cu   -0.00181    0.00464   -0.00717
 53 Cu    0.01556    0.00390   -0.01793
 54 Cl   -0.00305    0.01444    0.00049
 55 Cl   -0.00843   -0.00897    0.00089
 56 Cl    0.01020   -0.01348   -0.01169
 57 Cl    0.00286    0.01637    0.02185
 58 Cl   -0.01481   -0.01282    0.01702
 59 Cl   -0.00930    0.00919    0.00370
 60 Cl    0.00420   -0.01077   -0.00483
 61 Cl    0.00275   -0.01152   -0.00631
 62 Cl   -0.00804   -0.02041   -0.00601
 63 Cl    0.00568   -0.02267    0.01650
 64 Cl    0.00022   -0.00729    0.00758
 65 Cl   -0.01037    0.00268    0.00489
 66 Cl   -0.00288    0.01286    0.00032
 67 Cl   -0.01651   -0.00482   -0.00135
 68 Cl    0.01009    0.03433   -0.04394
 69 Cl    0.00473   -0.00142   -0.00464
 70 Cl    0.00984   -0.00297    0.00561
 71 Cl    0.02405   -0.00854   -0.00331

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.774568   -0.005262   10.026601    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.138905    2.239733    9.984644    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.198221   -0.013605   10.111207    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.516541    2.234879   10.034980    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.822818    2.993434   12.130169    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.528661    0.743946   12.148282    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.440759    2.998636   12.131576    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.132346    0.751267   12.145722    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.430509    1.480287   14.307455    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.736870    3.744601   14.295583    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.817366    1.473400   14.297300    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.128454    3.740495   14.287190    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.809072   -0.051467   16.448313    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.109224    2.222557   16.442629    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.190654   -0.050716   16.451927    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.493050    2.215615   16.414348    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.791160    2.969168   18.568917    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.499637    0.713181   18.570468    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.424535    2.960931   18.580967    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.126849    0.706115   18.595338    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.412593    1.457184   20.762704    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.716324    3.752665   20.704241    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.762085    1.424553   20.680593    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.116164    3.757985   20.696572    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.459985    4.548190   10.034937    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.811525    4.540946   10.027414    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.133000    5.261368   12.183011    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.746412    5.265229   12.125000    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.051336    6.011473   14.265075    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.438637    6.014129   14.291015    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.421088    4.493966   16.443080    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.806245    4.489297   16.419759    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.087145    5.220895   18.585935    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.740123    5.217130   18.584556    ( 0.0000,  0.0000,  0.0000)
  34 Cu     7.992257    5.997438   20.688819    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.407745    5.975099   20.644420    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.479736   -0.007970   10.005095    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.753021    2.240072   10.023579    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.054959    3.011025   12.172451    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.718867    0.749169   12.141100    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.047239    1.465278   14.276509    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.363790    3.744852   14.285075    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.418602   -0.048610   16.428870    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.738117    2.214448   16.441045    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.047630    2.975454   18.564612    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.708736    0.694668   18.591209    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.061161    1.418770   20.648699    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.341543    3.725709   20.693368    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.056650    4.537202   10.023862    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.373986    5.264498   12.118805    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.667855    6.018560   14.288812    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.037282    4.488393   16.417519    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.341798    5.227883   18.557955    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.665374    5.999241   20.698085    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.209467    2.329293   22.598591    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.165113    3.992110    8.130703    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.316715    5.410370   22.583066    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.372112    0.000873    5.876780    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.019258    5.715937    3.074258    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.250844    1.398502   26.610428    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.975709    6.504437   24.052421    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.263443    1.467714    5.192268    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.851996    3.467308    4.210453    ( 0.0000,  0.0000,  0.0000)
  63 Cl     9.002713    2.687445   27.664988    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.702619    2.364444   22.596626    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.089987    3.026965    8.141896    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.097563    0.236779    8.105283    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.118796    5.130855   25.007520    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.904773    3.410973   25.790633    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.336552    2.324089    4.897402    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.318304    5.212242    4.895182    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.933932    0.594985   25.851932    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:51:30 -4737.975351  -3.33
iter:   2 17:52:18 -4737.967856  -4.48  -3.09
iter:   3 17:53:07 -4737.969765c -5.00  -3.26
iter:   4 17:53:55 -4737.969164c -4.77  -3.20
iter:   5 17:54:43 -4737.961808c -5.00  -3.23
iter:   6 17:55:32 -4737.961841c -5.06  -3.64
iter:   7 17:56:21 -4737.961792c -6.03  -3.82
iter:   8 17:57:09 -4737.961161c -5.44  -3.95
iter:   9 17:57:57 -4737.961150c -6.77  -4.25c
iter:  10 17:58:45 -4737.961124c -6.56  -4.34c
iter:  11 17:59:34 -4737.961147c -7.06  -4.38c
iter:  12 18:00:28 -4737.961107c -7.13  -4.38c
iter:  13 18:01:17 -4737.961106c -7.35  -4.65c
iter:  14 18:02:05 -4737.961104c -7.97c -4.92c

Converged after 14 iterations.

Dipole moment: (17.305666, -4.463755, 0.001571) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +500.111303
Potential:     -530.709049
External:        +0.000000
XC:            -4706.483198
Entropy (-ST):   -0.536558
Local:           -0.611881
--------------------------
Free energy:   -4738.229383
Extrapolated:  -4737.961104

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.67234    1.38359
  0   359      1.73292    1.10101
  0   360      1.81116    0.71799
  0   361      1.96888    0.20737

  1   358      1.19203    1.99272
  1   359      1.26702    1.98464
  1   360      1.53250    1.80173
  1   361      1.77537    0.88957


Fermi level: 1.75319

No gap

Forces in eV/Ang:
  0 Cu   -0.00847    0.00080    0.01847
  1 Cu   -0.01469    0.00076   -0.00319
  2 Cu    0.00822   -0.00563    0.00477
  3 Cu    0.00697    0.00930    0.00895
  4 Cu   -0.00200    0.00452    0.00539
  5 Cu    0.00703    0.00454   -0.01217
  6 Cu    0.00054   -0.00946   -0.00656
  7 Cu    0.00078    0.00586   -0.00333
  8 Cu    0.00663   -0.00180   -0.00748
  9 Cu   -0.00601    0.00408   -0.00283
 10 Cu    0.00289   -0.00360    0.00133
 11 Cu    0.00368   -0.00671    0.00416
 12 Cu   -0.00249    0.00406    0.00578
 13 Cu    0.00837   -0.01022   -0.00585
 14 Cu    0.00052    0.00744   -0.00197
 15 Cu    0.00167    0.00002   -0.00516
 16 Cu   -0.01025    0.01077    0.00367
 17 Cu   -0.00533    0.00731    0.00802
 18 Cu   -0.00828    0.00062    0.00138
 19 Cu   -0.00532    0.00209    0.00011
 20 Cu    0.00381    0.00792   -0.00430
 21 Cu   -0.01349    0.00224   -0.00108
 22 Cu   -0.00599   -0.00155   -0.00056
 23 Cu    0.00644   -0.00670    0.00130
 24 Cu    0.00667   -0.00686    0.01411
 25 Cu   -0.00336    0.00945    0.00892
 26 Cu   -0.00690   -0.00288    0.00182
 27 Cu   -0.01112   -0.00582   -0.00545
 28 Cu   -0.00632   -0.00064   -0.00328
 29 Cu   -0.00064    0.00432    0.00786
 30 Cu   -0.00602   -0.00282    0.00561
 31 Cu    0.00862   -0.00246   -0.00424
 32 Cu    0.00581   -0.00287    0.01409
 33 Cu   -0.00108   -0.00060    0.00262
 34 Cu   -0.00190   -0.00862    0.00169
 35 Cu    0.01973    0.00279    0.01633
 36 Cu    0.01555    0.00007    0.02052
 37 Cu   -0.00193   -0.00328    0.02148
 38 Cu    0.00274   -0.00439    0.00422
 39 Cu    0.01128   -0.01070   -0.00584
 40 Cu    0.00344    0.01013   -0.00468
 41 Cu   -0.00625    0.00676    0.00484
 42 Cu    0.00223   -0.00047   -0.00829
 43 Cu    0.00176    0.00704   -0.00163
 44 Cu   -0.00220    0.00244   -0.00226
 45 Cu   -0.00632    0.01974   -0.01212
 46 Cu    0.01268   -0.00016   -0.00323
 47 Cu   -0.00010   -0.00869   -0.01222
 48 Cu    0.01613   -0.01237    0.02375
 49 Cu   -0.01144    0.00771    0.00187
 50 Cu   -0.00473   -0.00064   -0.00200
 51 Cu    0.00261    0.00325   -0.00781
 52 Cu   -0.00503    0.00584   -0.00642
 53 Cu    0.01555   -0.00186   -0.02018
 54 Cl   -0.00202    0.01404    0.01041
 55 Cl   -0.01038   -0.00724   -0.02288
 56 Cl   -0.00207   -0.00460   -0.01299
 57 Cl    0.00422    0.01142    0.01555
 58 Cl   -0.01544   -0.01058    0.02492
 59 Cl   -0.05590    0.02955    0.02465
 60 Cl   -0.00340   -0.01702    0.00219
 61 Cl    0.00180   -0.01846   -0.00140
 62 Cl   -0.04597   -0.03911    0.01248
 63 Cl    0.00430   -0.03316    0.04282
 64 Cl    0.00658   -0.00831    0.02021
 65 Cl   -0.01289    0.00500   -0.00814
 66 Cl   -0.00583    0.01121   -0.01992
 67 Cl   -0.02034   -0.00445   -0.00666
 68 Cl    0.00697    0.04524   -0.07278
 69 Cl    0.04121    0.02183   -0.02023
 70 Cl    0.00934    0.00147    0.00318
 71 Cl    0.07512   -0.03048   -0.02750

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.773799   -0.005812   10.029037    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.136792    2.239933    9.983876    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.199461   -0.014183   10.112601    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.516437    2.236340   10.038113    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.822427    2.994032   12.131691    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.529634    0.743827   12.147926    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.439121    2.996450   12.131707    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.131721    0.751206   12.146804    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.431416    1.479446   14.307476    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.735576    3.744265   14.294852    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.817836    1.472967   14.297711    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.128015    3.738996   14.288652    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.808038   -0.052077   16.449519    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.110532    2.220813   16.443202    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.190109   -0.049586   16.450664    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.494429    2.215771   16.412256    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.789532    2.970550   18.567650    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.497245    0.714521   18.570443    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.422705    2.962090   18.581142    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.124852    0.707009   18.595951    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.412928    1.457072   20.761348    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.714263    3.752706   20.702650    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.761289    1.424524   20.680005    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.114736    3.756593   20.696191    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.460843    4.546803   10.036880    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.811021    4.542675   10.030340    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.133319    5.260237   12.183782    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.745222    5.264245   12.125504    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.049685    6.011291   14.266275    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.437830    6.013570   14.291700    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.420720    4.493287   16.444030    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.807127    4.489389   16.418872    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.086936    5.221974   18.585573    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.739930    5.217513   18.586238    ( 0.0000,  0.0000,  0.0000)
  34 Cu     7.992402    5.996873   20.688608    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.407843    5.975251   20.644664    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.479307   -0.007164   10.009345    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.753119    2.238290   10.027401    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.054426    3.010318   12.173663    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.719604    0.747225   12.141499    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.048209    1.465419   14.275162    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.362704    3.745792   14.285593    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.418143   -0.048953   16.427830    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.738887    2.214471   16.439779    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.046372    2.975841   18.562647    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.706763    0.697087   18.589435    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.061952    1.420445   20.647530    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.340672    3.726149   20.688851    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.056287    4.535912   10.026333    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.372062    5.264798   12.120232    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.667288    6.017903   14.287776    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.036717    4.487969   16.416594    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.340726    5.229516   18.555430    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.668147    6.000163   20.693308    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.206451    2.332492   22.596741    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.163458    3.990963    8.132809    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.324487    5.407309   22.579228    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.371092    0.002632    5.886650    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.017719    5.706742    3.080102    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.254793    1.402807   26.608729    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.984256    6.513525   24.042736    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.264960    1.464385    5.192284    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.849562    3.462367    4.213671    ( 0.0000,  0.0000,  0.0000)
  63 Cl     9.006552    2.685581   27.658354    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.703609    2.361744   22.596633    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.087963    3.028170    8.143965    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.095722    0.240406    8.106463    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.120563    5.136115   25.001077    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.906160    3.414233   25.783700    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.335994    2.320920    4.902116    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.321350    5.209004    4.902805    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.936898    0.594343   25.843467    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:03:21 -4737.989596  -3.70
iter:   2 18:04:09 -4737.978089  -4.27  -3.03
iter:   3 18:04:57 -4737.969096c -4.79  -3.16
iter:   4 18:05:45 -4737.964221c -5.55  -3.31
iter:   5 18:06:33 -4737.963630c -5.05  -3.57
iter:   6 18:07:22 -4737.963157c -5.73  -3.82
iter:   7 18:08:21 -4737.963182c -6.23  -4.01c
iter:   8 18:09:11 -4737.963114c -6.22  -4.11c
iter:   9 18:10:06 -4737.963115c -7.08  -4.32c
iter:  10 18:11:03 -4737.963116c -7.19  -4.40c
iter:  11 18:11:53 -4737.963107c -7.56c -4.53c

Converged after 11 iterations.

Dipole moment: (17.240598, -4.656329, 0.003354) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +500.276521
Potential:     -530.810048
External:        +0.000000
XC:            -4706.541338
Entropy (-ST):   -0.536617
Local:           -0.619934
--------------------------
Free energy:   -4738.231416
Extrapolated:  -4737.963107

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.67022    1.38464
  0   359      1.73092    1.10164
  0   360      1.80906    0.71906
  0   361      1.96699    0.20742

  1   358      1.19036    1.99270
  1   359      1.26474    1.98471
  1   360      1.53096    1.80114
  1   361      1.77404    0.88686


Fermi level: 1.75132

No gap

Forces in eV/Ang:
  0 Cu    0.00095    0.00177    0.00590
  1 Cu   -0.00871   -0.00124   -0.00248
  2 Cu    0.00343   -0.00468    0.00005
  3 Cu    0.00284    0.00532   -0.00175
  4 Cu   -0.00189    0.00239    0.00634
  5 Cu    0.00207    0.00356   -0.00043
  6 Cu    0.00443   -0.00527   -0.00124
  7 Cu    0.00169    0.00625   -0.00058
  8 Cu    0.00416   -0.00207   -0.00886
  9 Cu   -0.00447    0.00418   -0.00011
 10 Cu    0.00083   -0.00381   -0.00008
 11 Cu    0.00476   -0.00291   -0.00132
 12 Cu   -0.00098    0.00445    0.00488
 13 Cu    0.00316   -0.00480   -0.00780
 14 Cu    0.00120    0.00267    0.00144
 15 Cu   -0.00343   -0.00019    0.00332
 16 Cu   -0.00498    0.00574    0.00361
 17 Cu    0.00198    0.00186    0.00408
 18 Cu   -0.00505   -0.00147   -0.00222
 19 Cu   -0.00253    0.00048   -0.00215
 20 Cu    0.00039    0.00536    0.00249
 21 Cu   -0.00610    0.00473    0.00561
 22 Cu   -0.00001    0.00081    0.00381
 23 Cu    0.00759   -0.00305    0.00479
 24 Cu   -0.00217   -0.00750    0.00627
 25 Cu   -0.00073    0.00358    0.00189
 26 Cu   -0.00864   -0.00178    0.00666
 27 Cu   -0.00817   -0.00457    0.00173
 28 Cu   -0.00370    0.00045   -0.00802
 29 Cu    0.00017    0.00550    0.00615
 30 Cu   -0.00337    0.00060    0.00258
 31 Cu    0.00513   -0.00226   -0.00105
 32 Cu    0.00718   -0.00370    0.00982
 33 Cu   -0.00441    0.00102   -0.00727
 34 Cu    0.00431   -0.00636    0.00844
 35 Cu    0.02079    0.00234    0.01992
 36 Cu    0.00641   -0.00376    0.00097
 37 Cu   -0.00131    0.00225    0.00876
 38 Cu    0.00177   -0.00300    0.00766
 39 Cu    0.00952   -0.00531    0.00219
 40 Cu   -0.00069    0.00729   -0.00041
 41 Cu   -0.00350    0.00209    0.00198
 42 Cu    0.00210   -0.00021   -0.00649
 43 Cu   -0.00137    0.00853   -0.00029
 44 Cu   -0.00212    0.00525   -0.00120
 45 Cu   -0.00257    0.01382   -0.01001
 46 Cu    0.00353    0.00016    0.00303
 47 Cu    0.00024   -0.00561   -0.00170
 48 Cu    0.01766   -0.00629    0.01648
 49 Cu   -0.00714    0.00384    0.00490
 50 Cu   -0.00309    0.00136    0.00252
 51 Cu    0.00197    0.00510   -0.00424
 52 Cu   -0.00319    0.00410   -0.00154
 53 Cu    0.00195   -0.00357   -0.00844
 54 Cl    0.00316    0.01220    0.00650
 55 Cl   -0.01002   -0.00206   -0.02157
 56 Cl   -0.01133    0.00029   -0.01886
 57 Cl    0.00672    0.00195    0.01099
 58 Cl    0.00071   -0.00980   -0.01643
 59 Cl   -0.00182    0.00895    0.00728
 60 Cl    0.01548   -0.02114    0.01039
 61 Cl   -0.01196   -0.00664   -0.01494
 62 Cl   -0.01587   -0.02152   -0.00773
 63 Cl    0.01151   -0.02325    0.01469
 64 Cl    0.00617   -0.00823    0.01215
 65 Cl   -0.01222    0.00058   -0.00046
 66 Cl   -0.00010    0.00588   -0.00480
 67 Cl   -0.00861    0.00371   -0.00555
 68 Cl    0.01463    0.02687   -0.01186
 69 Cl    0.02801    0.00447   -0.02193
 70 Cl    0.00742   -0.00898    0.00679
 71 Cl    0.01171    0.00482    0.00848

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.773695   -0.004590   10.031787    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.133393    2.241840    9.981920    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.201246   -0.013972   10.115834    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.516571    2.240237   10.041886    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.822654    2.995953   12.134931    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.532047    0.744924   12.148462    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.438290    2.994502   12.131408    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.131748    0.752841   12.148262    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.433751    1.478765   14.306466    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.734189    3.744679   14.292967    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.819352    1.472139   14.298774    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.128993    3.736858   14.290567    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.807510   -0.052107   16.452289    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.112799    2.218066   16.443898    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.190234   -0.047812   16.450135    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.495746    2.215755   16.410675    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.787094    2.972180   18.566885    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.495328    0.715174   18.571600    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.419840    2.962786   18.582152    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.122703    0.708206   18.597460    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.413877    1.456906   20.761435    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.710825    3.752364   20.702349    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.760824    1.424351   20.681579    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.113363    3.754115   20.698014    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.460895    4.546535   10.039258    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.811264    4.545865   10.033116    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.132962    5.259398   12.187014    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.743248    5.263828   12.126524    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.047821    6.011547   14.266558    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.437444    6.013889   14.294067    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.420257    4.492432   16.445624    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.809234    4.488996   16.418068    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.087882    5.222141   18.586671    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.739495    5.216946   18.586473    ( 0.0000,  0.0000,  0.0000)
  34 Cu     7.991616    5.995124   20.686542    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.409853    5.974721   20.647948    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.479283   -0.005267   10.014477    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.752734    2.238292   10.033139    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.054962    3.009559   12.176497    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.721982    0.745242   12.143790    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.049902    1.466484   14.273775    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.361946    3.747186   14.286464    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.418482   -0.048951   16.425865    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.739770    2.216291   16.438321    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.044430    2.975671   18.560426    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.704573    0.700768   18.586518    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.063173    1.421507   20.647979    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.338689    3.724997   20.682639    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.057443    4.534623   10.031726    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.370126    5.266271   12.123130    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.666832    6.017425   14.287958    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.036521    4.488059   16.414224    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.339234    5.231236   18.551260    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.670983    5.999579   20.686808    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.203676    2.332642   22.595941    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.158649    3.994186    8.132325    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.330681    5.407395   22.568705    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.367744    0.002875    5.891567    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.012873    5.700350    3.071587    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.261756    1.405483   26.620281    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.983848    6.519270   24.046327    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.268275    1.457224    5.184346    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.843792    3.454172    4.194133    ( 0.0000,  0.0000,  0.0000)
  63 Cl     9.017001    2.679579   27.655202    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.701984    2.358031   22.600109    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.086636    3.029405    8.148560    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.096469    0.245817    8.109651    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.114521    5.136384   25.001729    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.907771    3.421212   25.784012    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.334883    2.317052    4.891528    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.324787    5.201447    4.897309    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.945676    0.596139   25.849627    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:13:07 -4738.017862  -3.45
iter:   2 18:13:55 -4738.005031  -3.91  -2.90
iter:   3 18:14:43 -4737.971001c -4.50  -2.98
iter:   4 18:15:30 -4737.965890c -5.61  -3.24
iter:   5 18:16:22 -4737.965372c -4.82  -3.44
iter:   6 18:17:11 -4737.964630c -5.60  -3.71
iter:   7 18:17:59 -4737.964613c -5.95  -3.87
iter:   8 18:18:50 -4737.964504c -6.17  -3.96
iter:   9 18:19:39 -4737.964482c -7.10  -4.22c
iter:  10 18:20:31 -4737.964513c -6.53  -4.33c
iter:  11 18:21:19 -4737.964493c -7.35  -4.42c
iter:  12 18:22:12 -4737.964473c -7.23  -4.60c
iter:  13 18:23:00 -4737.964463c -7.83c -4.84c

Converged after 13 iterations.

Dipole moment: (17.259896, -4.854547, 0.006312) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +500.683580
Potential:     -531.163453
External:        +0.000000
XC:            -4706.604299
Entropy (-ST):   -0.536712
Local:           -0.611935
--------------------------
Free energy:   -4738.232818
Extrapolated:  -4737.964463

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.66921    1.38534
  0   359      1.73031    1.10048
  0   360      1.80814    0.71938
  0   361      1.96576    0.20812

  1   358      1.18994    1.99267
  1   359      1.26340    1.98478
  1   360      1.53098    1.79958
  1   361      1.77338    0.88595


Fermi level: 1.75047

No gap

Forces in eV/Ang:
  0 Cu    0.00373   -0.00367   -0.00152
  1 Cu    0.00124   -0.00316    0.00086
  2 Cu    0.00125   -0.00111   -0.00597
  3 Cu    0.00279   -0.00836   -0.00524
  4 Cu   -0.00283   -0.00021   -0.00221
  5 Cu   -0.00455   -0.00126    0.00550
  6 Cu    0.00454   -0.00059    0.00082
  7 Cu    0.00257    0.00176   -0.00614
  8 Cu   -0.00128   -0.00219   -0.00402
  9 Cu   -0.00188    0.00359    0.00841
 10 Cu   -0.00202    0.00044    0.00132
 11 Cu    0.00181    0.00218   -0.00265
 12 Cu    0.00011    0.00185    0.00065
 13 Cu   -0.00426    0.00391   -0.00655
 14 Cu   -0.00078   -0.00280    0.00619
 15 Cu   -0.00414    0.00198    0.01045
 16 Cu    0.00258   -0.00124   -0.00032
 17 Cu    0.00446    0.00062    0.00507
 18 Cu   -0.00137   -0.00257   -0.00733
 19 Cu    0.00034   -0.00143   -0.00793
 20 Cu   -0.00457    0.00065    0.00155
 21 Cu    0.00407    0.00285    0.00359
 22 Cu    0.00492    0.00173    0.00142
 23 Cu    0.00604   -0.00027    0.00397
 24 Cu   -0.00720   -0.00766   -0.00577
 25 Cu   -0.00106    0.00061    0.00196
 26 Cu   -0.00453    0.00061   -0.00064
 27 Cu   -0.00329   -0.00171    0.00334
 28 Cu   -0.00058    0.00229   -0.00522
 29 Cu   -0.00129    0.00402    0.00276
 30 Cu    0.00040    0.00487   -0.00044
 31 Cu   -0.00025   -0.00119    0.00404
 32 Cu    0.00266    0.00100    0.00204
 33 Cu   -0.00691    0.00328   -0.00865
 34 Cu    0.00558    0.00185    0.00365
 35 Cu    0.01011    0.00371    0.00680
 36 Cu    0.00350   -0.00606   -0.00811
 37 Cu   -0.00147    0.00083   -0.00218
 38 Cu   -0.00141    0.00153    0.00242
 39 Cu    0.00417   -0.00073    0.00022
 40 Cu   -0.00305    0.00218    0.01042
 41 Cu    0.00167   -0.00298    0.00250
 42 Cu   -0.00001   -0.00005   -0.00152
 43 Cu   -0.00451    0.00417   -0.00069
 44 Cu   -0.00243    0.00944   -0.00244
 45 Cu    0.00223    0.00291   -0.00462
 46 Cu   -0.00422   -0.00481   -0.00415
 47 Cu    0.00213   -0.00092    0.00057
 48 Cu    0.00963    0.00667    0.00998
 49 Cu   -0.00330   -0.00043    0.00172
 50 Cu    0.00133    0.00119    0.00825
 51 Cu    0.00174    0.00636    0.00267
 52 Cu    0.00088    0.00359   -0.00220
 53 Cu    0.00094    0.00306   -0.01170
 54 Cl    0.00322    0.01342    0.01161
 55 Cl   -0.00307   -0.00335   -0.01442
 56 Cl   -0.01880   -0.00426    0.02356
 57 Cl    0.01281   -0.00847    0.01657
 58 Cl   -0.00874   -0.00951    0.00911
 59 Cl    0.03941   -0.01711   -0.01916
 60 Cl   -0.00213   -0.01332   -0.00153
 61 Cl   -0.01682   -0.00013   -0.00906
 62 Cl    0.01046    0.00282   -0.01317
 63 Cl    0.00768   -0.00992   -0.01914
 64 Cl    0.00875   -0.00652    0.00420
 65 Cl   -0.01365    0.00198   -0.01424
 66 Cl   -0.00189    0.00862   -0.01155
 67 Cl   -0.00820   -0.00349   -0.00810
 68 Cl    0.01465    0.02075   -0.00466
 69 Cl   -0.01204   -0.02384    0.00549
 70 Cl    0.00362   -0.00678    0.02603
 71 Cl   -0.02700    0.02041    0.01624

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.771989   -0.005011   10.034756    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.130278    2.242479    9.980165    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.200599   -0.013980   10.117275    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.515666    2.241815   10.045240    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.820798    2.996454   12.137143    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.530723    0.744541   12.149329    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.434985    2.992292   12.131800    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.129635    0.752935   12.149583    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.432299    1.477312   14.306191    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.730119    3.743869   14.292653    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.817427    1.470337   14.299302    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.126437    3.734680   14.292304    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.805418   -0.053205   16.454481    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.112525    2.215745   16.444688    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.188496   -0.047238   16.449867    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.495096    2.215291   16.409894    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.784818    2.973533   18.566380    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.492846    0.715763   18.572535    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.417283    2.963620   18.583195    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.120646    0.708709   18.598296    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.412917    1.457640   20.761394    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.708252    3.754259   20.703286    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.760465    1.424767   20.681107    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.112343    3.754206   20.699070    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.459782    4.545340   10.041746    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.810649    4.547644   10.035584    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.130502    5.258586   12.189353    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.740202    5.262613   12.128219    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.044047    6.010649   14.267241    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.434503    6.012974   14.295775    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.418416    4.491283   16.447317    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.808749    4.488367   16.417955    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.088299    5.222646   18.587397    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.738347    5.216723   18.587758    ( 0.0000,  0.0000,  0.0000)
  34 Cu     7.992893    5.994628   20.688431    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.412033    5.975969   20.651393    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.477417   -0.004823   10.017222    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.751672    2.238146   10.036840    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.052735    3.008276   12.178865    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.721114    0.743681   12.144887    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.047898    1.466324   14.273165    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.358435    3.747113   14.286979    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.417014   -0.049868   16.425391    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.738638    2.216773   16.438332    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.042528    2.976063   18.559929    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.702507    0.703774   18.585055    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.063261    1.423517   20.649035    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.337442    3.724995   20.680082    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.056967    4.534090   10.036436    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.366482    5.266490   12.125072    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.663660    6.016604   14.288168    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.034676    4.487336   16.414052    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.337574    5.232502   18.549265    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.673333    6.001582   20.681269    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.195691    2.335345   22.596112    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.156796    4.000254    8.132400    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.338649    5.399258   22.566382    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.367272   -0.007129    5.922784    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.000404    5.662138    3.071631    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.279573    1.420465   26.622012    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.015678    6.554177   24.018994    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.275474    1.437402    5.182412    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.831912    3.436659    4.172611    ( 0.0000,  0.0000,  0.0000)
  63 Cl     9.049280    2.670960   27.631177    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.700682    2.356350   22.599673    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.087487    3.034274    8.152018    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.092453    0.264475    8.112931    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.125405    5.165025   24.986797    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.914541    3.433397   25.768907    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.331910    2.305373    4.899727    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.338654    5.182495    4.913775    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.953051    0.600525   25.838244    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:24:24 -4737.994617  -2.99
iter:   2 18:25:23 -4737.980094  -4.17  -2.94
iter:   3 18:26:11 -4737.977832c -4.75  -3.09
iter:   4 18:26:58 -4738.002950c -4.26  -3.10
iter:   5 18:27:54 -4737.967311c -4.68  -2.95
iter:   6 18:28:41 -4737.967125c -4.87  -3.45
iter:   7 18:29:29 -4737.966103c -5.57  -3.53
iter:   8 18:30:16 -4737.965606c -5.65  -3.86
iter:   9 18:31:04 -4737.965588c -6.53  -4.10c
iter:  10 18:31:52 -4737.965707c -6.20  -4.15c
iter:  11 18:32:39 -4737.965593c -6.53  -4.05c
iter:  12 18:34:33 -4737.965525c -7.21  -4.32c
iter:  13 18:35:23 -4737.965504c -7.34  -4.63c
iter:  14 18:36:20 -4737.965492c -7.25  -4.74c
iter:  15 18:37:08 -4737.965493c -8.41c -4.83c

Converged after 15 iterations.

Dipole moment: (17.880061, -4.406990, 0.014190) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +500.890581
Potential:     -531.330253
External:        +0.000000
XC:            -4706.650163
Entropy (-ST):   -0.537025
Local:           -0.607145
--------------------------
Free energy:   -4738.234005
Extrapolated:  -4737.965493

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.66762    1.38801
  0   359      1.72911    1.10166
  0   360      1.80731    0.71877
  0   361      1.96417    0.20929

  1   358      1.18939    1.99264
  1   359      1.26150    1.98492
  1   360      1.53128    1.79729
  1   361      1.77205    0.88779


Fermi level: 1.74951

No gap

Forces in eV/Ang:
  0 Cu    0.00720   -0.00667   -0.00569
  1 Cu    0.00693   -0.00447    0.00420
  2 Cu   -0.00057   -0.00026   -0.00518
  3 Cu   -0.00126   -0.01346   -0.00745
  4 Cu   -0.00344   -0.00273   -0.00554
  5 Cu   -0.00658   -0.00244    0.01132
  6 Cu    0.00639    0.00449    0.00260
  7 Cu    0.00209   -0.00066   -0.00657
  8 Cu   -0.00314   -0.00166   -0.00042
  9 Cu    0.00237    0.00437    0.01343
 10 Cu   -0.00317    0.00453    0.00438
 11 Cu    0.00173    0.00625   -0.00374
 12 Cu    0.00078    0.00255   -0.00392
 13 Cu   -0.00927    0.00895   -0.00837
 14 Cu   -0.00121   -0.00612    0.00825
 15 Cu   -0.00599    0.00193    0.01330
 16 Cu    0.00739   -0.00500    0.00051
 17 Cu    0.00650   -0.00076    0.00612
 18 Cu    0.00059   -0.00439   -0.00832
 19 Cu    0.00241   -0.00471   -0.00616
 20 Cu   -0.00189   -0.00369    0.00324
 21 Cu    0.01198   -0.00119    0.00208
 22 Cu    0.00449    0.00119    0.00078
 23 Cu    0.00489    0.00485    0.00268
 24 Cu   -0.00980   -0.00574   -0.01032
 25 Cu   -0.00256   -0.00329    0.00148
 26 Cu   -0.00166    0.00115   -0.00126
 27 Cu   -0.00287    0.00095    0.00453
 28 Cu    0.00210    0.00343   -0.00214
 29 Cu   -0.00197    0.00421    0.00253
 30 Cu    0.00156    0.00837   -0.00578
 31 Cu   -0.00289   -0.00024    0.00494
 32 Cu   -0.00052    0.00407   -0.00100
 33 Cu   -0.00613    0.00761   -0.00552
 34 Cu    0.00840    0.00654    0.00086
 35 Cu   -0.00007    0.00513    0.00341
 36 Cu    0.00051   -0.00669   -0.01324
 37 Cu   -0.00002    0.00109   -0.00834
 38 Cu   -0.00245    0.00385    0.00194
 39 Cu    0.00119    0.00074    0.00157
 40 Cu   -0.00257   -0.00161    0.01880
 41 Cu    0.00703   -0.00505    0.00506
 42 Cu   -0.00122    0.00162   -0.00174
 43 Cu   -0.00607    0.00152   -0.00423
 44 Cu   -0.00219    0.01130    0.00048
 45 Cu    0.00436   -0.00542   -0.00034
 46 Cu   -0.01045   -0.00467   -0.00195
 47 Cu    0.00399    0.00269    0.00372
 48 Cu    0.00494    0.01151    0.00602
 49 Cu    0.00262   -0.00141    0.00219
 50 Cu    0.00559   -0.00017    0.01179
 51 Cu    0.00165    0.00800    0.00224
 52 Cu    0.00394    0.00381    0.00291
 53 Cu   -0.00954   -0.00015    0.00353
 54 Cl    0.01173    0.00661    0.00406
 55 Cl   -0.00006    0.00180   -0.00781
 56 Cl   -0.01989    0.00355    0.02088
 57 Cl    0.00360   -0.00115    0.01044
 58 Cl   -0.01396   -0.00881    0.02838
 59 Cl    0.04917   -0.02622   -0.03183
 60 Cl   -0.03102   -0.00446   -0.01369
 61 Cl   -0.00348   -0.01161    0.00321
 62 Cl    0.00489    0.00470   -0.00152
 63 Cl   -0.00248    0.00033   -0.03859
 64 Cl    0.01165   -0.00254    0.00383
 65 Cl   -0.01694    0.00174   -0.01637
 66 Cl   -0.00166    0.00484   -0.00582
 67 Cl    0.00253   -0.02471    0.00513
 68 Cl    0.01585    0.01264    0.00901
 69 Cl   -0.00536   -0.02011    0.00725
 70 Cl    0.01042    0.00770    0.00754
 71 Cl   -0.02968    0.02265    0.01581

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.772249   -0.006048   10.035087    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.130767    2.242125    9.979708    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.200331   -0.014083   10.115771    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.515963    2.240634   10.044201    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.819900    2.996356   12.136504    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.529155    0.744290   12.149983    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.434957    2.992429   12.131913    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.129427    0.753031   12.148458    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.431053    1.476978   14.305411    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.728937    3.744361   14.294233    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.815964    1.470269   14.299169    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.125610    3.735073   14.291782    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.805033   -0.052950   16.454115    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.111245    2.216291   16.443349    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.188069   -0.047693   16.451279    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.493883    2.215393   16.411676    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.785478    2.973724   18.567304    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.493573    0.715765   18.573879    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.417291    2.963297   18.582722    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.121195    0.708083   18.597421    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.412546    1.458146   20.761332    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.709645    3.755345   20.704551    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.761848    1.425403   20.681106    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.114299    3.755958   20.699940    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.459014    4.544262   10.041133    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.811256    4.547321   10.034923    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.129048    5.258895   12.189230    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.738840    5.262434   12.129001    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.043278    6.010732   14.266481    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.433205    6.013530   14.296223    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.417695    4.491951   16.447189    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.808269    4.488117   16.418861    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.089054    5.223050   18.588869    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.737669    5.217184   18.587550    ( 0.0000,  0.0000,  0.0000)
  34 Cu     7.994890    5.995327   20.689955    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.414197    5.977279   20.654022    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.477598   -0.005539   10.014310    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.752024    2.238750   10.036035    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.052045    3.008278   12.179545    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.720995    0.743686   12.144172    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.046291    1.466567   14.275054    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.357857    3.746609   14.287593    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.416799   -0.049899   16.425208    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.737388    2.217292   16.438652    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.042738    2.977405   18.561348    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.703339    0.704092   18.585172    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.063038    1.423132   20.650169    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.338835    3.725082   20.682937    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.057999    4.534751   10.038170    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.365999    5.266759   12.125130    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.662961    6.016687   14.289371    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.034676    4.488213   16.414807    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.338117    5.232937   18.550491    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.672724    6.002126   20.682247    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.194154    2.336334   22.597090    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.157577    4.003336    8.130518    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.333050    5.396614   22.571684    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.363844   -0.008845    5.934288    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.998096    5.651149    3.077403    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.280087    1.420828   26.613808    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.023168    6.557138   24.011068    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.277002    1.430066    5.187325    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.827175    3.436594    4.165822    ( 0.0000,  0.0000,  0.0000)
  63 Cl     9.058001    2.664351   27.616485    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.700983    2.358228   22.599019    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.088590    3.037218    8.151511    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.089291    0.271611    8.112513    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.131886    5.170401   24.983229    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.919099    3.437478   25.759817    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.332278    2.304608    4.906398    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.339534    5.177057    4.921338    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.950596    0.600422   25.834289    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:38:22 -4737.974599  -3.78
iter:   2 18:39:10 -4737.970453  -4.91  -3.26
iter:   3 18:39:58 -4737.969898c -5.38  -3.44
iter:   4 18:40:47 -4737.972349c -5.01  -3.43
iter:   5 18:41:35 -4737.966865c -5.34  -3.36
iter:   6 18:42:22 -4737.966967c -5.51  -3.84
iter:   7 18:43:16 -4737.966874c -6.59  -4.00
iter:   8 18:44:04 -4737.966646c -5.89  -4.12c
iter:   9 18:45:01 -4737.966636c -7.27  -4.40c
iter:  10 18:46:20 -4737.966625c -7.46c -4.51c

Converged after 10 iterations.

Dipole moment: (18.021322, -4.294419, 0.017114) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +500.967042
Potential:     -531.400696
External:        +0.000000
XC:            -4706.663595
Entropy (-ST):   -0.537150
Local:           -0.600801
--------------------------
Free energy:   -4738.235201
Extrapolated:  -4737.966625

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.66652    1.38844
  0   359      1.72795    1.10244
  0   360      1.80667    0.71712
  0   361      1.96311    0.20941

  1   358      1.18846    1.99264
  1   359      1.26002    1.98499
  1   360      1.53031    1.79723
  1   361      1.77055    0.89023


Fermi level: 1.74851

No gap

Forces in eV/Ang:
  0 Cu    0.00352   -0.00673   -0.00145
  1 Cu    0.00514   -0.00299    0.00404
  2 Cu    0.00097    0.00140    0.00369
  3 Cu   -0.00491   -0.00872   -0.00222
  4 Cu   -0.00178   -0.00443   -0.00424
  5 Cu   -0.00260   -0.00027    0.00588
  6 Cu    0.00363    0.00334    0.00134
  7 Cu    0.00008   -0.00107   -0.00296
  8 Cu   -0.00169    0.00037    0.00153
  9 Cu    0.00561    0.00245    0.00875
 10 Cu   -0.00129    0.00629    0.00425
 11 Cu    0.00091    0.00407   -0.00243
 12 Cu    0.00117    0.00392   -0.00006
 13 Cu   -0.00634    0.00628    0.00015
 14 Cu   -0.00155   -0.00208    0.00909
 15 Cu   -0.00452    0.00172    0.01231
 16 Cu    0.00545   -0.00408    0.00105
 17 Cu    0.00377    0.00228    0.00519
 18 Cu    0.00164   -0.00118   -0.00360
 19 Cu    0.00070   -0.00157   -0.00231
 20 Cu    0.00412   -0.00309   -0.00022
 21 Cu    0.00844   -0.00455   -0.00699
 22 Cu   -0.00008    0.00095   -0.00555
 23 Cu    0.00115    0.00535   -0.00350
 24 Cu   -0.00258   -0.00196   -0.00614
 25 Cu   -0.00637   -0.00567    0.00290
 26 Cu    0.00180    0.00025   -0.00085
 27 Cu   -0.00169    0.00235    0.00047
 28 Cu    0.00263    0.00261    0.00170
 29 Cu   -0.00063    0.00276    0.00171
 30 Cu    0.00158    0.00508   -0.00018
 31 Cu   -0.00277    0.00054    0.00738
 32 Cu   -0.00112    0.00317    0.00085
 33 Cu   -0.00260    0.00615    0.00304
 34 Cu    0.00489    0.00521   -0.00610
 35 Cu   -0.00897    0.00173   -0.00677
 36 Cu    0.00023   -0.00331   -0.00409
 37 Cu    0.00212   -0.00049   -0.00494
 38 Cu   -0.00088    0.00177    0.00256
 39 Cu   -0.00097    0.00087    0.00096
 40 Cu   -0.00018   -0.00151    0.01313
 41 Cu    0.00636   -0.00258    0.00498
 42 Cu   -0.00229    0.00388    0.00261
 43 Cu   -0.00286    0.00013    0.00014
 44 Cu   -0.00179    0.00597    0.00101
 45 Cu    0.00289   -0.00398    0.00220
 46 Cu   -0.00904    0.00041   -0.00526
 47 Cu    0.00350    0.00368   -0.00318
 48 Cu   -0.00059    0.00501    0.00215
 49 Cu    0.00429   -0.00024    0.00227
 50 Cu    0.00459   -0.00104    0.00643
 51 Cu    0.00055    0.00445    0.00441
 52 Cu    0.00315    0.00074    0.00294
 53 Cu   -0.01197   -0.00441    0.01203
 54 Cl    0.00979    0.00089   -0.00461
 55 Cl    0.00085   -0.00792   -0.01405
 56 Cl    0.00330    0.01383   -0.00751
 57 Cl   -0.00323   -0.00011   -0.00142
 58 Cl   -0.00393   -0.01574   -0.00587
 59 Cl   -0.02455    0.01282    0.00301
 60 Cl   -0.02045    0.00325   -0.01707
 61 Cl   -0.01673    0.00325   -0.01671
 62 Cl   -0.01966   -0.01966   -0.00852
 63 Cl    0.00999   -0.01945   -0.00858
 64 Cl    0.01590    0.00086    0.01046
 65 Cl   -0.01785    0.00473   -0.01263
 66 Cl    0.00160   -0.00276   -0.01437
 67 Cl    0.01407   -0.02068    0.00752
 68 Cl    0.02599    0.00939    0.01322
 69 Cl    0.02620   -0.00016   -0.02680
 70 Cl    0.01063   -0.00476   -0.00850
 71 Cl    0.04010   -0.00632   -0.01363

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.772575   -0.007418   10.035412    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.131636    2.241717    9.977936    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.199892   -0.013740   10.115952    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.515565    2.238847   10.044934    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.818853    2.995022   12.136395    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.526679    0.743577   12.152509    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.434617    2.992671   12.131341    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.128509    0.752955   12.146773    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.428120    1.476447   14.304932    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.726690    3.744505   14.297520    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.813213    1.470648   14.300516    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.123901    3.735860   14.291636    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.804891   -0.051799   16.454629    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.108612    2.218109   16.442072    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.187203   -0.048453   16.454256    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.491110    2.215804   16.415522    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.786894    2.973672   18.567792    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.494246    0.716418   18.575146    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.417739    2.963252   18.582217    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.122387    0.707791   18.596558    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.412023    1.460110   20.761571    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.710947    3.757275   20.705995    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.762297    1.427106   20.679379    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.115281    3.758997   20.700137    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.457751    4.543787   10.040528    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.811914    4.546049   10.037004    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.127227    5.259302   12.190787    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.736706    5.262497   12.130241    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.041612    6.010537   14.266591    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.431214    6.014234   14.298209    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.416613    4.493298   16.447855    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.806188    4.488049   16.420593    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.089393    5.223833   18.590182    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.736855    5.218754   18.588559    ( 0.0000,  0.0000,  0.0000)
  34 Cu     7.997559    5.997524   20.691378    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.415046    5.979475   20.655016    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.477141   -0.006890   10.011648    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.752595    2.239131   10.034803    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.050250    3.007967   12.181560    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.720024    0.743465   12.144061    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.043054    1.466285   14.279792    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.356496    3.745142   14.289548    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.415566   -0.049414   16.426151    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.734945    2.217740   16.440221    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.042792    2.980251   18.563759    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.704624    0.704214   18.585531    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.061041    1.423362   20.649805    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.340450    3.724840   20.685069    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.058599    4.536111   10.040968    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.365342    5.266775   12.126666    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.661229    6.016514   14.292227    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.033790    4.489532   16.416827    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.339063    5.233666   18.552551    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.670681    6.003534   20.683897    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.192718    2.337157   22.597533    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.156329    4.009356    8.127623    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.332910    5.391749   22.575367    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.358067   -0.011062    5.956273    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.990397    5.625886    3.077756    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.286461    1.426921   26.609118    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.037062    6.569763   23.995084    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.281676    1.416098    5.188126    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.815668    3.426824    4.141224    ( 0.0000,  0.0000,  0.0000)
  63 Cl     9.079896    2.652118   27.593203    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.701311    2.358529   22.598603    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.090784    3.042591    8.151140    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.085188    0.285062    8.110150    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.138037    5.181607   24.978875    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.931604    3.449344   25.749227    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.332004    2.299014    4.907565    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.345100    5.162105    4.928238    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.953696    0.598899   25.830581    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:47:55 -4737.989489  -3.32
iter:   2 18:48:42 -4737.997173  -4.20  -3.00
iter:   3 18:49:33 -4737.974789c -4.74  -2.99
iter:   4 18:50:19 -4737.969157c -4.48  -3.20
iter:   5 18:51:06 -4737.967794c -5.49  -3.51
iter:   6 18:51:52 -4737.968456c -5.18  -3.64
iter:   7 18:52:40 -4737.967503c -5.71  -3.72
iter:   8 18:53:28 -4737.967353c -6.12  -4.11c
iter:   9 18:54:25 -4737.967302c -6.92  -4.28c
iter:  10 18:55:19 -4737.967306c -6.54  -4.34c
iter:  11 18:56:08 -4737.967268c -6.98  -4.25c
iter:  12 18:56:57 -4737.967252c -7.39  -4.48c
iter:  13 18:57:55 -4737.967264c -7.02  -4.68c
iter:  14 18:58:43 -4737.967264c -8.43c -4.80c

Converged after 14 iterations.

Dipole moment: (18.059609, -4.338709, 0.026142) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +500.647225
Potential:     -531.115739
External:        +0.000000
XC:            -4706.620814
Entropy (-ST):   -0.537400
Local:           -0.609236
--------------------------
Free energy:   -4738.235964
Extrapolated:  -4737.967264

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.66401    1.38894
  0   359      1.72497    1.10536
  0   360      1.80418    0.71759
  0   361      1.96052    0.20980

  1   358      1.18641    1.99261
  1   359      1.25640    1.98518
  1   360      1.52811    1.79689
  1   361      1.76772    0.89244


Fermi level: 1.74612

No gap

Forces in eV/Ang:
  0 Cu   -0.00012   -0.00384   -0.00518
  1 Cu    0.00189   -0.00406    0.00024
  2 Cu   -0.00023   -0.00497   -0.00258
  3 Cu   -0.00512   -0.00375   -0.00505
  4 Cu   -0.00041   -0.00008   -0.00239
  5 Cu    0.00078    0.00158    0.00095
  6 Cu   -0.00135    0.00410    0.00177
  7 Cu   -0.00210   -0.00409    0.00081
  8 Cu    0.00066    0.00362    0.00106
  9 Cu    0.00672    0.00273   -0.00332
 10 Cu    0.00145    0.00388   -0.00183
 11 Cu    0.00170    0.00244   -0.00081
 12 Cu   -0.00461    0.00240   -0.00357
 13 Cu   -0.00020    0.00172    0.00198
 14 Cu   -0.00163    0.00106    0.00034
 15 Cu   -0.00082    0.00008   -0.00057
 16 Cu    0.00108    0.00093    0.00221
 17 Cu    0.00112    0.00398    0.00118
 18 Cu   -0.00017    0.00249   -0.00031
 19 Cu   -0.00030    0.00091    0.00155
 20 Cu    0.00436   -0.00270    0.00148
 21 Cu    0.00718   -0.00201   -0.00475
 22 Cu    0.00179   -0.00090    0.00610
 23 Cu    0.00080   -0.00102    0.00325
 24 Cu   -0.00022   -0.00025   -0.00792
 25 Cu   -0.00765   -0.00213   -0.00579
 26 Cu    0.00406   -0.00289   -0.00626
 27 Cu   -0.00050    0.00171   -0.00048
 28 Cu    0.00184    0.00317    0.00304
 29 Cu   -0.00043    0.00054   -0.00178
 30 Cu   -0.00011    0.00351   -0.00168
 31 Cu    0.00213    0.00319    0.00184
 32 Cu   -0.00210    0.00217    0.00154
 33 Cu    0.00209    0.00550    0.00447
 34 Cu   -0.00233   -0.00030   -0.00320
 35 Cu   -0.01000    0.00090    0.00368
 36 Cu    0.00161    0.00177   -0.00606
 37 Cu    0.00091   -0.00193   -0.00581
 38 Cu    0.00140    0.00098    0.00128
 39 Cu   -0.00264    0.00122    0.00280
 40 Cu    0.00217   -0.00144   -0.00045
 41 Cu    0.00416    0.00343    0.00124
 42 Cu   -0.00004    0.00581   -0.00319
 43 Cu   -0.00057    0.00008   -0.00340
 44 Cu   -0.00054   -0.00189   -0.00388
 45 Cu   -0.00287   -0.00257    0.00480
 46 Cu   -0.00055    0.00416    0.00556
 47 Cu    0.00025    0.00659    0.00058
 48 Cu   -0.00416   -0.00418   -0.00145
 49 Cu    0.00299    0.00032    0.00061
 50 Cu    0.00491   -0.00061   -0.00183
 51 Cu   -0.00178    0.00272   -0.00131
 52 Cu    0.00068    0.00016    0.00042
 53 Cu   -0.00420   -0.00549    0.01516
 54 Cl    0.01259    0.00088   -0.00346
 55 Cl    0.00451    0.00279    0.00521
 56 Cl   -0.00547    0.01335   -0.01191
 57 Cl   -0.00515   -0.00463   -0.00383
 58 Cl   -0.00544    0.00387    0.01408
 59 Cl    0.00043   -0.00347   -0.00497
 60 Cl   -0.02813   -0.02470    0.00351
 61 Cl    0.00213   -0.01112    0.00043
 62 Cl    0.00240   -0.00154    0.01528
 63 Cl   -0.01167   -0.00811    0.00218
 64 Cl    0.01413    0.00165    0.00488
 65 Cl   -0.01956    0.00001   -0.00190
 66 Cl    0.00295    0.00197    0.01142
 67 Cl   -0.01463   -0.00984   -0.00500
 68 Cl    0.00907    0.02555   -0.02225
 69 Cl    0.00046   -0.01920    0.00052
 70 Cl   -0.00091    0.00806    0.02977
 71 Cl    0.03505    0.00010   -0.00750

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.773742   -0.008563   10.033729    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.132930    2.240985    9.978354    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.201079   -0.014012   10.115058    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.515785    2.237597   10.042985    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.819324    2.995079   12.135230    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.527490    0.744011   12.152365    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.435994    2.993694   12.131282    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.129539    0.753090   12.145225    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.428911    1.477328   14.304396    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.728495    3.745737   14.297891    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.814130    1.472148   14.300306    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.125146    3.737134   14.290803    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.805538   -0.050593   16.454101    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.108703    2.219528   16.441659    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.187913   -0.048028   16.455572    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.491369    2.216595   16.417113    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.788074    2.973407   18.568518    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.495143    0.716923   18.576265    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.418063    2.963284   18.581727    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.123060    0.707605   18.596019    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.412620    1.459529   20.761266    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.712133    3.756727   20.705238    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.762943    1.426832   20.680005    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.115756    3.758795   20.701394    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.457607    4.543510   10.038478    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.811996    4.545407   10.036297    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.128266    5.259618   12.189677    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.737218    5.263094   12.129514    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.042866    6.011745   14.265895    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.432026    6.015400   14.297884    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.417568    4.494683   16.447497    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.807079    4.488699   16.421403    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.089782    5.224118   18.590835    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.737151    5.219575   18.588730    ( 0.0000,  0.0000,  0.0000)
  34 Cu     7.998161    5.997700   20.690382    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.414426    5.979219   20.655152    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.478470   -0.007439   10.009554    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.753271    2.238632   10.034027    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.051312    3.008568   12.181345    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.720980    0.743834   12.143738    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.044093    1.466913   14.281014    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.358328    3.745663   14.289882    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.416210   -0.048066   16.425806    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.735198    2.218576   16.439895    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.042991    2.981052   18.563703    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.705494    0.704009   18.585803    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.060354    1.422873   20.650450    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.341098    3.724953   20.685098    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.059412    4.535951   10.040497    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.366743    5.267241   12.126346    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.662934    6.017088   14.292686    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.034825    4.490966   16.416802    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.340040    5.233880   18.552538    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.669961    6.002550   20.685250    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.196123    2.339836   22.597419    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.155256    4.005559    8.126784    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.331347    5.395308   22.575600    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.357245   -0.005185    5.947172    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.995015    5.639762    3.078883    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.281801    1.420405   26.608442    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.020313    6.551446   24.006397    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.277546    1.421163    5.184031    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.819295    3.430373    4.146865    ( 0.0000,  0.0000,  0.0000)
  63 Cl     9.068878    2.651119   27.598497    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.702577    2.357043   22.600133    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.086571    3.040312    8.150079    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.086881    0.280476    8.108743    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.130305    5.166755   24.984392    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.933587    3.448195   25.753988    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.333684    2.299733    4.899769    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.340434    5.168667    4.923743    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.955502    0.598715   25.836478    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:59:57 -4737.977212  -3.76
iter:   2 19:00:44 -4737.975611  -4.64  -3.20
iter:   3 19:01:32 -4737.971645c -5.16  -3.28
iter:   4 19:02:19 -4737.969255c -5.71  -3.38
iter:   5 19:03:05 -4737.968655c -5.44  -3.65
iter:   6 19:03:51 -4737.968588c -5.73  -3.83
iter:   7 19:05:27 -4737.968573c -6.49  -3.99
iter:   8 19:06:17 -4737.968383c -6.27  -4.12c
iter:   9 19:07:16 -4737.968382c -7.35  -4.48c
iter:  10 19:08:18 -4737.968365c -7.20  -4.47c
iter:  11 19:09:08 -4737.968363c -7.39  -4.48c
iter:  12 19:09:59 -4737.968359c -7.55c -4.69c

Converged after 12 iterations.

Dipole moment: (17.999603, -4.524823, 0.021995) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +500.601643
Potential:     -531.086161
External:        +0.000000
XC:            -4706.606037
Entropy (-ST):   -0.537331
Local:           -0.609138
--------------------------
Free energy:   -4738.237024
Extrapolated:  -4737.968359

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.66480    1.38754
  0   359      1.72568    1.10411
  0   360      1.80441    0.71863
  0   361      1.96122    0.20933

  1   358      1.18657    1.99263
  1   359      1.25725    1.98512
  1   360      1.52819    1.79758
  1   361      1.76836    0.89151


Fermi level: 1.74658

No gap

Forces in eV/Ang:
  0 Cu   -0.00242   -0.00058   -0.00117
  1 Cu   -0.00153   -0.00203   -0.00126
  2 Cu   -0.00183   -0.00591    0.00104
  3 Cu   -0.00352    0.00042   -0.00121
  4 Cu    0.00084   -0.00013    0.00057
  5 Cu    0.00081    0.00186   -0.00105
  6 Cu   -0.00254    0.00106    0.00086
  7 Cu   -0.00255   -0.00264    0.00532
  8 Cu    0.00055    0.00392    0.00122
  9 Cu    0.00371    0.00147   -0.00518
 10 Cu    0.00095    0.00124   -0.00202
 11 Cu    0.00149    0.00081    0.00112
 12 Cu   -0.00479    0.00213   -0.00193
 13 Cu    0.00176    0.00019    0.00217
 14 Cu   -0.00167    0.00244   -0.00238
 15 Cu   -0.00035    0.00034   -0.00458
 16 Cu   -0.00087    0.00334    0.00332
 17 Cu   -0.00024    0.00358   -0.00078
 18 Cu    0.00074    0.00418    0.00284
 19 Cu   -0.00019    0.00381    0.00192
 20 Cu    0.00217    0.00124    0.00146
 21 Cu    0.00150    0.00174   -0.00389
 22 Cu    0.00041    0.00039    0.00887
 23 Cu    0.00195   -0.00346    0.00153
 24 Cu    0.00288   -0.00142   -0.00370
 25 Cu   -0.00587   -0.00319   -0.00577
 26 Cu    0.00246   -0.00263   -0.00299
 27 Cu    0.00026    0.00039   -0.00001
 28 Cu    0.00100    0.00203    0.00333
 29 Cu    0.00074   -0.00036   -0.00097
 30 Cu   -0.00153    0.00103    0.00050
 31 Cu    0.00153    0.00342   -0.00003
 32 Cu   -0.00113    0.00009    0.00304
 33 Cu    0.00179    0.00344    0.00218
 34 Cu   -0.00734   -0.00084   -0.00118
 35 Cu   -0.00512    0.00041    0.00483
 36 Cu    0.00158    0.00135   -0.00025
 37 Cu   -0.00049   -0.00051   -0.00206
 38 Cu    0.00130   -0.00059    0.00310
 39 Cu   -0.00284    0.00183    0.00296
 40 Cu    0.00117   -0.00026   -0.00464
 41 Cu    0.00074    0.00442    0.00134
 42 Cu    0.00011    0.00376   -0.00176
 43 Cu   -0.00003    0.00052   -0.00064
 44 Cu    0.00046   -0.00387   -0.00223
 45 Cu   -0.00414    0.00002    0.00525
 46 Cu    0.00533    0.00433    0.00317
 47 Cu    0.00001    0.00396    0.00079
 48 Cu   -0.00529   -0.00790   -0.00208
 49 Cu    0.00057   -0.00009    0.00125
 50 Cu    0.00121    0.00025   -0.00330
 51 Cu   -0.00253    0.00135   -0.00054
 52 Cu   -0.00097   -0.00038    0.00103
 53 Cu    0.00110   -0.00209    0.01019
 54 Cl    0.00918   -0.00168    0.00202
 55 Cl    0.00424    0.00231    0.00327
 56 Cl   -0.00785    0.01067   -0.00661
 57 Cl   -0.00155   -0.00794   -0.00821
 58 Cl   -0.00431   -0.00201    0.00169
 59 Cl   -0.00219   -0.00398   -0.00120
 60 Cl   -0.02172   -0.01650    0.00560
 61 Cl    0.01044   -0.01831   -0.00177
 62 Cl    0.02455    0.01501   -0.00985
 63 Cl   -0.00408   -0.01500    0.00736
 64 Cl    0.01151   -0.00149    0.00257
 65 Cl   -0.01415    0.00485   -0.00119
 66 Cl    0.00396    0.00094    0.00595
 67 Cl   -0.02002    0.00405   -0.00722
 68 Cl    0.01449    0.02863   -0.03057
 69 Cl   -0.02728   -0.03652    0.00122
 70 Cl   -0.00457   -0.00215    0.02720
 71 Cl    0.02681    0.00324   -0.00010

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.776603   -0.011223   10.030667    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.135087    2.240716    9.976638    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.204761   -0.014349   10.113388    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.516243    2.236339   10.038756    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.820026    2.996882   12.133013    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.529666    0.746314   12.152610    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.438236    2.996266   12.130980    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.131438    0.754598   12.141633    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.430956    1.479831   14.302264    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.731745    3.749532   14.298552    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.816079    1.476152   14.300295    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.127872    3.740031   14.289657    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.806006   -0.047392   16.454571    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.109219    2.222162   16.441064    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.189206   -0.046090   16.460455    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.491885    2.218777   16.422033    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.790541    2.973758   18.571827    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.496958    0.718658   18.582115    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.417146    2.963894   18.582245    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.123875    0.707315   18.596004    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.414762    1.458128   20.761193    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.714488    3.756121   20.704608    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.766052    1.426155   20.684670    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.117569    3.758329   20.707958    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.457067    4.542666   10.033126    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.812449    4.545191   10.034000    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.130046    5.260665   12.187808    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.736747    5.265066   12.128791    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.044245    6.015452   14.264247    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.432603    6.018889   14.298714    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.419173    4.498040   16.447916    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.810157    4.490411   16.424354    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.091951    5.225229   18.594923    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.737770    5.221480   18.590392    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.000675    5.997421   20.688447    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.414958    5.979363   20.660322    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.482166   -0.007748   10.004292    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.755340    2.238416   10.034539    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.053998    3.010211   12.183356    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.723864    0.744738   12.143748    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.046603    1.469171   14.284860    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.362296    3.748150   14.291972    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.417598   -0.044135   16.424050    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.735274    2.221994   16.439198    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.042458    2.982910   18.564425    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.706786    0.705387   18.586493    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.060070    1.422490   20.655459    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.343117    3.725232   20.684763    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.062315    4.535680   10.043825    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.369430    5.270083   12.126486    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.666374    6.018736   14.294488    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.037090    4.495240   16.416570    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.342284    5.235336   18.551584    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.669817    6.000277   20.687354    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.200506    2.347712   22.598112    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.151473    4.002888    8.122691    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.324829    5.404518   22.575623    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.345437    0.005176    5.939022    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.998585    5.657505    3.080600    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.275774    1.402609   26.607001    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.979065    6.510967   24.034257    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.273179    1.415718    5.173123    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.816984    3.434883    4.127718    ( 0.0000,  0.0000,  0.0000)
  63 Cl     9.062030    2.633067   27.588776    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.703926    2.353857   22.607045    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.075327    3.039128    8.148887    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.089114    0.284603    8.107309    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.109360    5.133867   24.995059    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.947220    3.458167   25.753017    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.334439    2.297001    4.876508    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.330378    5.171243    4.916209    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.965687    0.597372   25.854734    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:11:24 -4738.018595  -3.06
iter:   2 19:12:13 -4737.998899  -3.92  -2.85
iter:   3 19:13:01 -4737.984098c -4.48  -2.96
iter:   4 19:13:57 -4737.973951c -5.15  -3.06
iter:   5 19:14:48 -4737.971289c -4.62  -3.27
iter:   6 19:15:43 -4737.970416c -5.13  -3.51
iter:   7 19:16:36 -4737.970884c -5.50  -3.70
iter:   8 19:17:24 -4737.969965c -5.74  -3.82
iter:   9 19:18:37 -4737.969888c -6.11  -4.12c
iter:  10 19:19:58 -4737.969855c -6.83  -4.23c
iter:  11 19:20:45 -4737.969875c -7.06  -4.28c
iter:  12 19:21:33 -4737.969833c -6.79  -4.29c
iter:  13 19:22:22 -4737.969833c -7.69c -4.54c

Converged after 13 iterations.

Dipole moment: (17.644022, -5.215118, 0.013891) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +500.137932
Potential:     -530.736703
External:        +0.000000
XC:            -4706.491560
Entropy (-ST):   -0.537397
Local:           -0.610804
--------------------------
Free energy:   -4738.238532
Extrapolated:  -4737.969833

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.66612    1.38425
  0   359      1.72680    1.10130
  0   360      1.80474    0.71965
  0   361      1.96214    0.20863

  1   358      1.18663    1.99267
  1   359      1.25791    1.98510
  1   360      1.52828    1.79842
  1   361      1.76862    0.89294


Fermi level: 1.74713

No gap

Forces in eV/Ang:
  0 Cu   -0.00776    0.00914    0.00997
  1 Cu   -0.00768   -0.00137    0.00180
  2 Cu   -0.00747   -0.00548    0.01140
  3 Cu   -0.00032    0.00521    0.01004
  4 Cu    0.00492   -0.00188    0.00132
  5 Cu   -0.00007    0.00025   -0.00842
  6 Cu   -0.00333   -0.00503   -0.00532
  7 Cu   -0.00125   -0.00067    0.01005
  8 Cu    0.00083    0.00475    0.00330
  9 Cu   -0.00049   -0.00166   -0.00866
 10 Cu    0.00003   -0.00404   -0.00383
 11 Cu    0.00169   -0.00120    0.00404
 12 Cu   -0.00332    0.00099    0.00061
 13 Cu    0.00443   -0.00052    0.00607
 14 Cu   -0.00089    0.00498   -0.00896
 15 Cu    0.00224    0.00200   -0.01329
 16 Cu   -0.00438    0.00500    0.00333
 17 Cu   -0.00319    0.00327   -0.00837
 18 Cu    0.00672    0.00693    0.00625
 19 Cu    0.00070    0.01207    0.00020
 20 Cu   -0.00195    0.01098    0.00006
 21 Cu   -0.00823    0.00551   -0.00492
 22 Cu   -0.00550    0.00694    0.00838
 23 Cu    0.00159   -0.01014   -0.00589
 24 Cu    0.01074   -0.00147    0.00829
 25 Cu   -0.00189   -0.00512   -0.00130
 26 Cu    0.00136   -0.00071   -0.00067
 27 Cu    0.00582   -0.00181   -0.00284
 28 Cu    0.00256   -0.00051    0.00415
 29 Cu    0.00670   -0.00292   -0.00398
 30 Cu   -0.00122   -0.00349    0.00594
 31 Cu   -0.00184    0.00444   -0.00389
 32 Cu   -0.00188   -0.00389    0.00345
 33 Cu    0.00016   -0.00086   -0.00463
 34 Cu   -0.02159    0.00074   -0.00326
 35 Cu   -0.00215   -0.00285   -0.00564
 36 Cu   -0.00065    0.00200    0.01913
 37 Cu   -0.00370   -0.00009    0.00569
 38 Cu    0.00039   -0.00259    0.00050
 39 Cu   -0.00463    0.00509   -0.00066
 40 Cu   -0.00078    0.00187   -0.01514
 41 Cu   -0.00586    0.00510   -0.00251
 42 Cu    0.00004   -0.00155    0.00575
 43 Cu    0.00315   -0.00041    0.00682
 44 Cu    0.00509   -0.00768   -0.00114
 45 Cu   -0.00367    0.00230    0.00971
 46 Cu    0.01606    0.00378   -0.01036
 47 Cu   -0.00131   -0.00207    0.00060
 48 Cu   -0.01277   -0.01482   -0.00805
 49 Cu   -0.00311   -0.00314   -0.00015
 50 Cu   -0.00497    0.00355   -0.00911
 51 Cu   -0.00503   -0.00393    0.00368
 52 Cu   -0.00338   -0.00392    0.00242
 53 Cu    0.01094    0.00544    0.00216
 54 Cl    0.00648   -0.00611    0.00655
 55 Cl    0.00655    0.00381    0.00967
 56 Cl   -0.00432    0.00144    0.01010
 57 Cl   -0.01036   -0.00436   -0.01341
 58 Cl   -0.00401   -0.00489   -0.00982
 59 Cl   -0.01471    0.00004    0.00272
 60 Cl   -0.01033    0.01455   -0.00983
 61 Cl    0.01042   -0.00875   -0.00287
 62 Cl    0.02640    0.01111   -0.00869
 63 Cl   -0.00334   -0.00583   -0.01484
 64 Cl    0.00588   -0.00236   -0.01170
 65 Cl   -0.00232    0.00835    0.00630
 66 Cl    0.00570    0.00049    0.00041
 67 Cl    0.00344   -0.00113    0.00429
 68 Cl    0.01378    0.01371    0.00272
 69 Cl   -0.02949   -0.03531    0.00653
 70 Cl   -0.00245   -0.00749    0.02567
 71 Cl    0.02830    0.00106   -0.00687

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.775404   -0.011584   10.032360    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.133166    2.240163    9.976924    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.204183   -0.015716   10.115204    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.515098    2.236515   10.040988    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.819507    2.996685   12.134595    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.529474    0.745913   12.152818    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.436942    2.994660   12.130935    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.130480    0.753861   12.143464    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.430871    1.479707   14.302556    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.730717    3.749656   14.297404    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.815669    1.475651   14.300433    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.127565    3.739176   14.291063    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.804763   -0.047230   16.455167    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.109554    2.221537   16.441688    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.188263   -0.045256   16.458990    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.491709    2.219079   16.419933    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.789377    2.974905   18.570960    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.495533    0.719651   18.580864    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.417046    2.965269   18.581932    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.123254    0.708716   18.595935    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.414943    1.458654   20.760330    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.713623    3.757177   20.703118    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.765028    1.426406   20.683882    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.117289    3.757159   20.706566    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.457274    4.541425   10.034344    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.811179    4.545005   10.035600    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.129576    5.259426   12.188828    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.735652    5.264294   12.129422    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.043068    6.015619   14.265438    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.432015    6.018604   14.298987    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.418592    4.498193   16.448612    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.809832    4.490910   16.423971    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.091813    5.225824   18.594591    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.737613    5.222752   18.590653    ( 0.0000,  0.0000,  0.0000)
  34 Cu     7.999562    5.997694   20.689017    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.414217    5.979757   20.660902    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.481250   -0.007787   10.007115    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.754594    2.236915   10.035983    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.053077    3.009255   12.184516    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.723224    0.743765   12.144712    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.046138    1.469107   14.283342    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.360908    3.748809   14.292454    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.417170   -0.044026   16.423780    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.735217    2.222490   16.438443    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.042144    2.983091   18.563015    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.705669    0.706473   18.585988    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.060583    1.424163   20.654047    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.342481    3.725783   20.683833    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.061001    4.534112   10.045822    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.367788    5.269261   12.127759    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.665325    6.018293   14.293867    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.035663    4.495360   16.416471    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.341546    5.236062   18.550959    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.670955    6.000839   20.686070    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.200217    2.348505   22.596828    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.150748    4.003422    8.124992    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.327794    5.401120   22.574586    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.348870    0.002896    5.947958    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.995221    5.645090    3.082386    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.284766    1.409565   26.606284    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.990121    6.521752   24.019612    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.274644    1.411554    5.170535    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.817460    3.426273    4.131775    ( 0.0000,  0.0000,  0.0000)
  63 Cl     9.066520    2.631682   27.581448    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.705869    2.351418   22.604570    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.072550    3.040737    8.151065    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.088075    0.287225    8.109595    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.112230    5.143705   24.989914    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.950991    3.460773   25.749327    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.332731    2.288659    4.879392    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.336668    5.167732    4.926506    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.971761    0.603487   25.847310    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:23:37 -4738.000013  -3.71
iter:   2 19:24:25 -4738.002133  -4.12  -3.03
iter:   3 19:25:15 -4737.973905c -4.73  -3.02
iter:   4 19:26:03 -4737.972021c -6.09  -3.41
iter:   5 19:27:29 -4737.971174c -5.33  -3.60
iter:   6 19:28:17 -4737.970991c -5.94  -3.87
iter:   7 19:29:05 -4737.971062c -6.32  -4.02c
iter:   8 19:29:52 -4737.970937c -6.21  -4.09c
iter:   9 19:30:41 -4737.970929c -7.42c -4.45c

Converged after 9 iterations.

Dipole moment: (17.883587, -4.904552, 0.016969) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +500.147027
Potential:     -530.702833
External:        +0.000000
XC:            -4706.530070
Entropy (-ST):   -0.537279
Local:           -0.616414
--------------------------
Free energy:   -4738.239568
Extrapolated:  -4737.970929

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.66416    1.38563
  0   359      1.72510    1.10160
  0   360      1.80316    0.71938
  0   361      1.96050    0.20865

  1   358      1.18521    1.99265
  1   359      1.25595    1.98515
  1   360      1.52714    1.79752
  1   361      1.76734    0.89120


Fermi level: 1.74549

No gap

Forces in eV/Ang:
  0 Cu   -0.00491    0.00679   -0.00020
  1 Cu   -0.00325   -0.00147   -0.00091
  2 Cu   -0.00781   -0.00217   -0.00361
  3 Cu    0.00126    0.00091   -0.00098
  4 Cu    0.00564   -0.00109   -0.00162
  5 Cu   -0.00231   -0.00160   -0.00461
  6 Cu   -0.00177   -0.00021   -0.00352
  7 Cu    0.00049    0.00022    0.00357
  8 Cu    0.00034    0.00512    0.00539
  9 Cu    0.00014   -0.00173   -0.00033
 10 Cu   -0.00016   -0.00067   -0.00096
 11 Cu    0.00079    0.00226    0.00156
 12 Cu    0.00005    0.00194   -0.00022
 13 Cu    0.00073    0.00330    0.00378
 14 Cu    0.00010    0.00273   -0.00334
 15 Cu    0.00262    0.00281   -0.00580
 16 Cu   -0.00119    0.00119    0.00170
 17 Cu    0.00224   -0.00148   -0.00498
 18 Cu    0.00588    0.00321    0.00213
 19 Cu    0.00031    0.00682    0.00080
 20 Cu   -0.00105    0.00499    0.00119
 21 Cu   -0.00412    0.00277    0.00074
 22 Cu   -0.00336    0.00401    0.00222
 23 Cu    0.00060   -0.00172   -0.00384
 24 Cu    0.00737    0.00082    0.00281
 25 Cu   -0.00134   -0.00470   -0.00736
 26 Cu    0.00189    0.00077   -0.00193
 27 Cu    0.00672   -0.00002   -0.00098
 28 Cu    0.00393   -0.00114    0.00318
 29 Cu    0.00530   -0.00249   -0.00271
 30 Cu   -0.00026   -0.00213    0.00138
 31 Cu   -0.00205    0.00327   -0.00166
 32 Cu   -0.00236   -0.00119    0.00151
 33 Cu   -0.00037    0.00018   -0.00512
 34 Cu   -0.01138    0.00207   -0.00345
 35 Cu    0.00017   -0.00280   -0.00710
 36 Cu   -0.00063   -0.00252    0.00562
 37 Cu   -0.00508   -0.00041   -0.00267
 38 Cu    0.00052   -0.00073   -0.00312
 39 Cu   -0.00303    0.00533   -0.00196
 40 Cu   -0.00029    0.00096   -0.00539
 41 Cu   -0.00144    0.00183   -0.00195
 42 Cu   -0.00022   -0.00145    0.00707
 43 Cu    0.00213   -0.00112    0.00670
 44 Cu    0.00464   -0.00325   -0.00135
 45 Cu   -0.00147   -0.00201    0.00825
 46 Cu    0.00890    0.00023   -0.00799
 47 Cu   -0.00063    0.00049    0.00144
 48 Cu   -0.00906   -0.00368   -0.01455
 49 Cu    0.00097   -0.00132   -0.00205
 50 Cu   -0.00087    0.00451   -0.00412
 51 Cu   -0.00134   -0.00254    0.00394
 52 Cu   -0.00290   -0.00150    0.00401
 53 Cu    0.00208    0.00492    0.00628
 54 Cl    0.00739   -0.00071    0.00667
 55 Cl    0.00121    0.00519   -0.00092
 56 Cl   -0.00618    0.01171    0.00584
 57 Cl   -0.02136   -0.00702   -0.02571
 58 Cl   -0.02009   -0.03794    0.03112
 59 Cl    0.00103    0.01957    0.01131
 60 Cl    0.02865   -0.00018    0.00183
 61 Cl    0.00023   -0.00961   -0.02121
 62 Cl    0.02240   -0.00837   -0.01308
 63 Cl    0.01474   -0.02715    0.03260
 64 Cl    0.00666    0.00467    0.00638
 65 Cl   -0.00087   -0.00079   -0.00586
 66 Cl    0.00573   -0.00765   -0.00145
 67 Cl    0.02248    0.00010    0.01039
 68 Cl    0.02357    0.02743   -0.01124
 69 Cl    0.01274   -0.02146   -0.02564
 70 Cl    0.03642    0.00223   -0.05983
 71 Cl    0.02027    0.02457    0.00568

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.770606   -0.013030   10.039133    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.125485    2.237952    9.978067    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.201875   -0.021184   10.122466    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.510518    2.237221   10.049915    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.817432    2.995896   12.140920    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.528705    0.744310   12.153652    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.431766    2.988239   12.130757    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.126647    0.750909   12.150788    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.430530    1.479214   14.303723    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.726607    3.750151   14.292811    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.814030    1.473643   14.300983    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.126334    3.735757   14.296686    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.799791   -0.046585   16.457549    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.110895    2.219036   16.444181    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.184491   -0.041923   16.453128    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.491003    2.220288   16.411532    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.784722    2.979492   18.567494    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.489833    0.723624   18.575862    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.416645    2.970769   18.580681    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.120770    0.714318   18.595659    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.415671    1.460759   20.756875    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.710164    3.761402   20.697156    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.760934    1.427412   20.680733    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.116168    3.752479   20.700996    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.458103    4.536462   10.039216    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.806101    4.544263   10.042000    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.127697    5.254471   12.192908    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.731271    5.261208   12.131945    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.038358    6.016286   14.270200    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.429662    6.017464   14.300079    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.416271    4.498804   16.451396    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.808533    4.492907   16.422437    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.091261    5.228203   18.593262    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.736982    5.227839   18.591695    ( 0.0000,  0.0000,  0.0000)
  34 Cu     7.995108    5.998789   20.691295    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.411251    5.981333   20.663222    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.477585   -0.007942   10.018408    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.751609    2.230910   10.041761    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.049395    3.005432   12.189153    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.720662    0.739876   12.148566    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.044278    1.468853   14.277274    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.355357    3.751445   14.294383    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.415460   -0.043589   16.422698    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.734988    2.224474   16.435419    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.040887    2.983813   18.557376    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.701202    0.710817   18.583968    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.062636    1.430855   20.648398    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.339935    3.727986   20.680113    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.055745    4.527842   10.053809    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.361221    5.265973   12.132851    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.661133    6.016523   14.291383    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.029951    4.495842   16.416071    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.338597    5.238964   18.548458    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.675507    6.003086   20.680937    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.199060    2.351676   22.591691    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.147846    4.005559    8.134199    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.339656    5.387527   22.570437    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.362604   -0.006225    5.983704    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.981763    5.595429    3.089533    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.320732    1.437389   26.603419    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.034346    6.564892   23.961028    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.280504    1.394895    5.160181    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.819368    3.391833    4.148003    ( 0.0000,  0.0000,  0.0000)
  63 Cl     9.084482    2.626144   27.552136    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.713644    2.341662   22.594670    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.061440    3.047172    8.159780    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.083919    0.297715    8.118740    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.123712    5.183060   24.969332    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.966076    3.471195   25.734568    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.325900    2.255291    4.890926    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.361830    5.153690    4.967690    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.996055    0.627947   25.817613    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:31:57 -4738.223348  -2.52
iter:   2 19:32:46 -4738.077626  -3.28  -2.51
iter:   3 19:33:34 -4738.049244c -3.85  -2.70
iter:   4 19:34:22 -4737.989828c -4.32  -2.72
iter:   5 19:35:12 -4737.975354c -4.06  -2.98
iter:   6 19:36:03 -4737.970051c -4.63  -3.22
iter:   7 19:36:58 -4737.970973c -5.05  -3.40
iter:   8 19:37:47 -4737.968608c -4.99  -3.47
iter:   9 19:38:55 -4737.968669c -5.99  -3.80
iter:  10 19:39:56 -4737.968385c -6.01  -3.80
iter:  11 19:40:48 -4737.968522c -6.36  -4.01c
iter:  12 19:41:44 -4737.968342c -6.29  -3.97
iter:  13 19:42:33 -4737.968264c -7.02  -4.27c
iter:  14 19:43:23 -4737.968221c -6.92  -4.42c
iter:  15 19:44:12 -4737.968222c -7.96c -4.58c

Converged after 15 iterations.

Dipole moment: (18.576239, -3.978449, 0.030834) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +501.095467
Potential:     -531.464544
External:        +0.000000
XC:            -4706.724507
Entropy (-ST):   -0.537224
Local:           -0.606026
--------------------------
Free energy:   -4738.236834
Extrapolated:  -4737.968222

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.66590    1.39119
  0   359      1.72800    1.10232
  0   360      1.80689    0.71622
  0   361      1.96327    0.20915

  1   358      1.18910    1.99259
  1   359      1.25807    1.98528
  1   360      1.53222    1.79378
  1   361      1.77136    0.88638


Fermi level: 1.74854

No gap

Forces in eV/Ang:
  0 Cu    0.00453    0.00157   -0.00835
  1 Cu    0.00599   -0.00513    0.00781
  2 Cu   -0.00803    0.00583   -0.01009
  3 Cu   -0.00239   -0.01065   -0.01178
  4 Cu   -0.00107   -0.00490   -0.00544
  5 Cu   -0.01183   -0.00757    0.01022
  6 Cu    0.00198    0.00883    0.00802
  7 Cu    0.00218    0.00092   -0.00910
  8 Cu   -0.00530    0.00065    0.00639
  9 Cu   -0.00012   -0.00468    0.02377
 10 Cu   -0.00286    0.00808    0.00513
 11 Cu   -0.00791    0.00991   -0.00993
 12 Cu    0.01050    0.00388   -0.00764
 13 Cu   -0.01444    0.01532   -0.00569
 14 Cu   -0.00037   -0.00544    0.01122
 15 Cu    0.00124    0.00639    0.01680
 16 Cu    0.00643   -0.00936   -0.00067
 17 Cu    0.01334   -0.01208    0.00675
 18 Cu    0.00254   -0.00887   -0.00699
 19 Cu   -0.00148   -0.00588    0.00589
 20 Cu   -0.00017   -0.00948    0.00626
 21 Cu    0.00635   -0.00742    0.01197
 22 Cu   -0.00352   -0.00411   -0.01796
 23 Cu   -0.00603    0.02689   -0.00344
 24 Cu   -0.01273    0.00569    0.00244
 25 Cu    0.00077   -0.00852   -0.00220
 26 Cu   -0.00158    0.00501   -0.00053
 27 Cu    0.00886    0.00290    0.00782
 28 Cu    0.00680   -0.00420   -0.00409
 29 Cu   -0.00185   -0.00086   -0.00168
 30 Cu    0.00024    0.00280   -0.01388
 31 Cu   -0.00809   -0.00010    0.00282
 32 Cu   -0.00665    0.00812   -0.00461
 33 Cu   -0.00573    0.00137   -0.00591
 34 Cu    0.01860    0.00996   -0.00392
 35 Cu    0.00151    0.00458   -0.01411
 36 Cu   -0.01521   -0.01703   -0.00914
 37 Cu   -0.00712    0.00020   -0.00406
 38 Cu    0.00014    0.00389   -0.01351
 39 Cu   -0.00317    0.00184   -0.00365
 40 Cu   -0.00074   -0.00445    0.01984
 41 Cu    0.00976   -0.00988   -0.00564
 42 Cu   -0.00571   -0.00477    0.00969
 43 Cu   -0.00287   -0.00431    0.00513
 44 Cu    0.00035    0.01207    0.00360
 45 Cu    0.00622   -0.01041    0.00370
 46 Cu   -0.01337   -0.01405   -0.00199
 47 Cu    0.00226    0.00643    0.00027
 48 Cu    0.00105    0.02338   -0.01449
 49 Cu    0.00887    0.00128   -0.00385
 50 Cu    0.00573    0.00613    0.00828
 51 Cu    0.01013    0.00379    0.00365
 52 Cu   -0.00239    0.00536    0.01128
 53 Cu   -0.02267    0.00597    0.01694
 54 Cl    0.01238   -0.00249    0.00184
 55 Cl   -0.00089    0.00794   -0.00472
 56 Cl   -0.00694    0.02267   -0.00778
 57 Cl   -0.01514   -0.00186   -0.00529
 58 Cl   -0.06780   -0.05347    0.16699
 59 Cl    0.00623   -0.00445   -0.01227
 60 Cl    0.00947   -0.04804    0.01495
 61 Cl    0.00830   -0.01497    0.02604
 62 Cl   -0.02541   -0.01367    0.02304
 63 Cl    0.01226   -0.06866    0.11626
 64 Cl    0.01835    0.01355    0.02587
 65 Cl    0.00491   -0.00357   -0.01227
 66 Cl    0.00697   -0.00413    0.01026
 67 Cl   -0.00686   -0.00567   -0.00548
 68 Cl    0.00825    0.07486   -0.11398
 69 Cl    0.05891    0.02752   -0.01540
 70 Cl    0.07413    0.04740   -0.16538
 71 Cl   -0.01082    0.01436    0.00033

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.774163   -0.011958   10.034112    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.131180    2.239591    9.977219    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.203586   -0.017130   10.117082    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.513913    2.236698   10.043297    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.818971    2.996481   12.136230    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.529275    0.745499   12.153034    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.435603    2.993000   12.130889    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.129489    0.753097   12.145358    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.430783    1.479580   14.302858    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.729654    3.749784   14.296216    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.815245    1.475131   14.300575    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.127246    3.738291   14.292517    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.803477   -0.047064   16.455783    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.109901    2.220890   16.442332    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.187287   -0.044394   16.457474    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.491526    2.219392   16.417760    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.788173    2.976091   18.570064    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.494059    0.720679   18.579570    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.416942    2.966692   18.581609    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.122612    0.710165   18.595864    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.415132    1.459199   20.759436    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.712728    3.758270   20.701576    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.763969    1.426666   20.683068    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.116999    3.755948   20.705125    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.457489    4.540142   10.035604    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.809866    4.544813   10.037255    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.129090    5.258145   12.189883    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.734519    5.263496   12.130074    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.041850    6.015791   14.266669    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.431406    6.018309   14.299269    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.417992    4.498351   16.449332    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.809496    4.491427   16.423574    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.091670    5.226439   18.594247    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.737450    5.224067   18.590922    ( 0.0000,  0.0000,  0.0000)
  34 Cu     7.998410    5.997977   20.689606    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.413450    5.980165   20.661502    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.480302   -0.007827   10.010035    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.753822    2.235362   10.037478    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.052125    3.008267   12.185715    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.722561    0.742760   12.145709    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.045657    1.469042   14.281773    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.359472    3.749491   14.292953    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.416728   -0.043913   16.423500    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.735158    2.223003   16.437661    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.041819    2.983277   18.561557    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.704514    0.707596   18.585466    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.061114    1.425894   20.652586    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.341822    3.726353   20.682871    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.059642    4.532491   10.047888    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.366090    5.268411   12.129076    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.664241    6.017835   14.293225    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.034186    4.495485   16.416367    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.340784    5.236813   18.550312    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.672132    6.001420   20.684743    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.199918    2.349325   22.595500    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.149997    4.003975    8.127373    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.330862    5.397605   22.573513    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.352422    0.000537    5.957203    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.991740    5.632247    3.084234    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.294067    1.416761   26.605543    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.001559    6.532909   24.004461    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.276160    1.407245    5.167857    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.817954    3.417366    4.135972    ( 0.0000,  0.0000,  0.0000)
  63 Cl     9.071166    2.630250   27.573867    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.707880    2.348895   22.602010    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.069677    3.042401    8.153319    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.087000    0.289938    8.111960    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.115200    5.153883   24.984591    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.954892    3.463468   25.745510    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.330964    2.280030    4.882375    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.343175    5.164101    4.937157    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.978044    0.609813   25.839630    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:45:27 -4738.097375  -2.79
iter:   2 19:46:27 -4738.001191  -3.63  -2.65
iter:   3 19:47:17 -4738.003341c -4.40  -2.96
iter:   4 19:48:05 -4737.992649c -4.42  -2.91
iter:   5 19:48:53 -4737.975330c -4.32  -3.02
iter:   6 19:49:44 -4737.972759c -4.82  -3.34
iter:   7 19:50:55 -4737.973105c -5.32  -3.52
iter:   8 19:51:53 -4737.971591c -5.48  -3.63
iter:   9 19:52:42 -4737.971422c -5.86  -3.90
iter:  10 19:53:32 -4737.971331c -6.22  -4.01c
iter:  11 19:54:20 -4737.971381c -6.78  -4.14c
iter:  12 19:55:08 -4737.971317c -6.78  -4.07c
iter:  13 19:56:12 -4737.971302c -6.94  -4.30c
iter:  14 19:57:03 -4737.971299c -7.14  -4.45c
iter:  15 19:58:24 -4737.971298c -8.17c -4.76c

Converged after 15 iterations.

Dipole moment: (18.103286, -4.614624, 0.021513) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +500.534630
Potential:     -531.045683
External:        +0.000000
XC:            -4706.587108
Entropy (-ST):   -0.537257
Local:           -0.604508
--------------------------
Free energy:   -4738.239927
Extrapolated:  -4737.971298

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.66552    1.38738
  0   359      1.72682    1.10185
  0   360      1.80508    0.71874
  0   361      1.96217    0.20884

  1   358      1.18717    1.99264
  1   359      1.25746    1.98519
  1   360      1.52948    1.79648
  1   361      1.76936    0.88997


Fermi level: 1.74727

No gap

Forces in eV/Ang:
  0 Cu   -0.00497    0.00551   -0.00013
  1 Cu   -0.00214   -0.00355    0.00301
  2 Cu   -0.00783   -0.00105   -0.00257
  3 Cu    0.00084   -0.00258   -0.00194
  4 Cu    0.00337   -0.00257   -0.00144
  5 Cu   -0.00482   -0.00351   -0.00027
  6 Cu   -0.00197    0.00159    0.00124
  7 Cu    0.00010    0.00050    0.00186
  8 Cu   -0.00191    0.00377    0.00493
  9 Cu   -0.00078   -0.00234    0.00546
 10 Cu   -0.00083    0.00149    0.00048
 11 Cu   -0.00201    0.00426   -0.00192
 12 Cu    0.00218    0.00250   -0.00346
 13 Cu   -0.00350    0.00658   -0.00044
 14 Cu   -0.00036    0.00044   -0.00156
 15 Cu    0.00217    0.00390   -0.00226
 16 Cu   -0.00012   -0.00065    0.00195
 17 Cu    0.00398   -0.00314   -0.00163
 18 Cu    0.00452    0.00030    0.00083
 19 Cu    0.00022    0.00333    0.00270
 20 Cu   -0.00121    0.00072    0.00337
 21 Cu   -0.00150    0.00165    0.00343
 22 Cu   -0.00423    0.00090   -0.00082
 23 Cu   -0.00164    0.00677   -0.00329
 24 Cu    0.00239    0.00319    0.00410
 25 Cu   -0.00274   -0.00509   -0.00410
 26 Cu    0.00032    0.00106   -0.00021
 27 Cu    0.00623    0.00042    0.00189
 28 Cu    0.00412   -0.00196    0.00132
 29 Cu    0.00279   -0.00241   -0.00240
 30 Cu   -0.00079   -0.00013   -0.00442
 31 Cu   -0.00422    0.00302   -0.00263
 32 Cu   -0.00462    0.00168    0.00040
 33 Cu   -0.00168    0.00117   -0.00491
 34 Cu   -0.00425    0.00468   -0.00225
 35 Cu   -0.00011    0.00022   -0.00650
 36 Cu   -0.00359   -0.00679    0.00462
 37 Cu   -0.00666   -0.00173   -0.00074
 38 Cu    0.00040    0.00004   -0.00508
 39 Cu   -0.00383    0.00332   -0.00180
 40 Cu   -0.00061   -0.00067    0.00038
 41 Cu    0.00146   -0.00081   -0.00276
 42 Cu   -0.00215   -0.00279    0.00658
 43 Cu    0.00044   -0.00194    0.00446
 44 Cu    0.00387    0.00089    0.00122
 45 Cu    0.00019   -0.00415    0.00805
 46 Cu    0.00342   -0.00475   -0.00619
 47 Cu   -0.00016    0.00290    0.00083
 48 Cu   -0.00621    0.00261   -0.01233
 49 Cu    0.00289   -0.00106   -0.00187
 50 Cu    0.00043    0.00410   -0.00101
 51 Cu    0.00184   -0.00014    0.00225
 52 Cu   -0.00275    0.00126    0.00730
 53 Cu   -0.00380    0.00583    0.00891
 54 Cl    0.00867   -0.00566    0.01462
 55 Cl    0.00203    0.00711   -0.01160
 56 Cl   -0.00530    0.00976    0.00637
 57 Cl   -0.00527   -0.01256   -0.02899
 58 Cl   -0.03613   -0.02711    0.09203
 59 Cl    0.00685   -0.00733   -0.00147
 60 Cl   -0.01736   -0.00163    0.00600
 61 Cl    0.00998   -0.01380   -0.00083
 62 Cl   -0.01241   -0.01076    0.00341
 63 Cl    0.00297   -0.02295    0.03562
 64 Cl    0.01182    0.00348    0.01276
 65 Cl    0.00273    0.00441   -0.01607
 66 Cl    0.00652   -0.00130   -0.01003
 67 Cl   -0.00914    0.00373   -0.00014
 68 Cl    0.01158    0.04000   -0.05113
 69 Cl   -0.00216   -0.01559   -0.01228
 70 Cl    0.02248    0.01216   -0.05892
 71 Cl    0.02665    0.00022    0.00364

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.773112   -0.012855   10.034186    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.129607    2.238037    9.976954    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.202562   -0.019267   10.117717    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.512028    2.235404   10.042741    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.818600    2.996192   12.136528    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.528281    0.745603   12.153093    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.434356    2.992595   12.130596    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.128566    0.752544   12.146432    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.429895    1.481122   14.303370    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.729110    3.751138   14.296175    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.814119    1.476045   14.300664    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.127124    3.739385   14.293230    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.801861   -0.045237   16.456445    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.109061    2.222249   16.442772    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.185948   -0.043394   16.458231    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.490534    2.220771   16.417477    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.787693    2.977107   18.571144    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.493651    0.722403   18.580471    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.417444    2.968270   18.581471    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.122568    0.711780   18.596256    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.415206    1.460477   20.759264    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.712441    3.760542   20.700553    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.762560    1.427115   20.684195    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.117368    3.755302   20.705872    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.457156    4.538647   10.034819    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.808208    4.542717   10.036893    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.128409    5.257590   12.189794    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.733429    5.263524   12.130113    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.041331    6.017033   14.267739    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.431107    6.019071   14.299319    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.417281    4.499879   16.450280    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.808757    4.492849   16.424443    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.091646    5.226882   18.596416    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.737294    5.226571   18.591743    ( 0.0000,  0.0000,  0.0000)
  34 Cu     7.997051    5.999056   20.691005    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.412438    5.981366   20.663727    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.479961   -0.009430   10.010729    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.752668    2.233163   10.038014    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.051607    3.007842   12.187368    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.721375    0.743199   12.146302    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.044548    1.469600   14.282038    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.358844    3.750882   14.294313    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.416127   -0.042836   16.424171    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.734378    2.224204   16.438246    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.041741    2.984143   18.561414    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.703839    0.708170   18.587618    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.061188    1.427701   20.652911    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.342337    3.726974   20.684063    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.058215    4.530562   10.049002    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.364822    5.267930   12.129453    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.663639    6.018694   14.292618    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.032808    4.497121   16.417396    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.340386    5.237678   18.551568    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.672752    6.002284   20.686710    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.202313    2.356073   22.596143    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.148676    4.004552    8.127344    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.333275    5.398376   22.573981    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.353536   -0.003958    5.968836    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.985590    5.614418    3.091638    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.309996    1.420376   26.603959    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.004165    6.540393   23.991808    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.277215    1.393121    5.158970    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.813050    3.403184    4.128787    ( 0.0000,  0.0000,  0.0000)
  63 Cl     9.083769    2.622205   27.556989    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.712045    2.345346   22.602596    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.060841    3.043627    8.153205    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.086029    0.300116    8.113225    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.111785    5.159497   24.978429    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.969409    3.477252   25.736560    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.329509    2.262516    4.878102    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.350896    5.156882    4.950518    ( 0.0000,  0.0000,  0.0000)
  71 Cl     5.994207    0.615471   25.835273    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:59:51 -4737.983499  -3.46
iter:   2 20:00:40 -4737.981119  -4.63  -3.18
iter:   3 20:01:28 -4737.986330c -4.84  -3.24
iter:   4 20:02:19 -4737.974655c -4.79  -3.13
iter:   5 20:03:24 -4737.973306c -5.62  -3.51
iter:   6 20:04:19 -4737.973416c -5.31  -3.75
iter:   7 20:05:08 -4737.973114c -6.20  -3.95
iter:   8 20:05:56 -4737.972927c -6.13  -4.18c
iter:   9 20:06:44 -4737.972945c -6.32  -4.32c
iter:  10 20:07:35 -4737.972920c -6.80  -4.40c
iter:  11 20:08:25 -4737.972918c -7.17  -4.39c
iter:  12 20:09:13 -4737.972879c -7.37  -4.54c
iter:  13 20:10:01 -4737.972883c -7.30  -4.80c
iter:  14 20:10:50 -4737.972885c -8.08c -5.04c

Converged after 14 iterations.

Dipole moment: (18.439122, -4.104065, 0.019862) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +500.397326
Potential:     -530.924928
External:        +0.000000
XC:            -4706.566930
Entropy (-ST):   -0.537200
Local:           -0.609753
--------------------------
Free energy:   -4738.241485
Extrapolated:  -4737.972885

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.66449    1.38695
  0   359      1.72576    1.10150
  0   360      1.80443    0.71651
  0   361      1.96121    0.20852

  1   358      1.18591    1.99265
  1   359      1.25611    1.98522
  1   360      1.52859    1.79604
  1   361      1.76817    0.89025


Fermi level: 1.74613

No gap

Forces in eV/Ang:
  0 Cu   -0.00341    0.00306    0.00049
  1 Cu   -0.00110   -0.00252    0.00300
  2 Cu   -0.00670    0.00154   -0.00328
  3 Cu   -0.00168   -0.00044   -0.00013
  4 Cu   -0.00017   -0.00202   -0.00236
  5 Cu   -0.00563   -0.00447   -0.00032
  6 Cu    0.00011    0.00289    0.00163
  7 Cu    0.00046    0.00055   -0.00136
  8 Cu   -0.00122    0.00048    0.00513
  9 Cu   -0.00048   -0.00406    0.00746
 10 Cu    0.00017    0.00252    0.00052
 11 Cu   -0.00543    0.00394   -0.00228
 12 Cu    0.00570    0.00165   -0.00440
 13 Cu   -0.00381    0.00603    0.00020
 14 Cu    0.00094    0.00089   -0.00007
 15 Cu    0.00288    0.00377    0.00139
 16 Cu    0.00160   -0.00092   -0.00088
 17 Cu    0.00260   -0.00742   -0.00364
 18 Cu    0.00213   -0.00112    0.00065
 19 Cu   -0.00158    0.00302    0.00308
 20 Cu   -0.00128   -0.00012    0.00597
 21 Cu   -0.00085   -0.00439    0.00618
 22 Cu    0.00141    0.00336   -0.00175
 23 Cu   -0.00441    0.00915   -0.00185
 24 Cu   -0.00103    0.00346    0.00600
 25 Cu   -0.00115   -0.00399   -0.00216
 26 Cu   -0.00093    0.00237   -0.00064
 27 Cu    0.00700   -0.00023    0.00242
 28 Cu    0.00388   -0.00264   -0.00042
 29 Cu    0.00022   -0.00112   -0.00143
 30 Cu   -0.00113   -0.00022   -0.00520
 31 Cu   -0.00384    0.00263   -0.00133
 32 Cu   -0.00489    0.00467   -0.00470
 33 Cu   -0.00355   -0.00114   -0.00533
 34 Cu    0.00330    0.00607   -0.00387
 35 Cu    0.00032    0.00033   -0.00942
 36 Cu   -0.01043   -0.00867    0.00401
 37 Cu   -0.00610    0.00057    0.00120
 38 Cu   -0.00021    0.00057   -0.01126
 39 Cu   -0.00184   -0.00036   -0.00227
 40 Cu    0.00086   -0.00037    0.00240
 41 Cu    0.00174   -0.00241   -0.00696
 42 Cu   -0.00275   -0.00197    0.00648
 43 Cu    0.00062   -0.00308    0.00410
 44 Cu    0.00246    0.00363    0.00229
 45 Cu    0.00251   -0.00288    0.00098
 46 Cu   -0.00335   -0.00272    0.00068
 47 Cu   -0.00277    0.00445    0.00006
 48 Cu   -0.00435    0.00619   -0.01229
 49 Cu    0.00478   -0.00055   -0.00263
 50 Cu   -0.00017    0.00433    0.00250
 51 Cu    0.00358   -0.00052    0.00158
 52 Cu   -0.00271    0.00205    0.00654
 53 Cu   -0.00535    0.00605    0.00669
 54 Cl    0.01241   -0.01024    0.00297
 55 Cl    0.00179    0.01022   -0.00375
 56 Cl   -0.00596    0.01044    0.00788
 57 Cl   -0.00956   -0.00871   -0.01840
 58 Cl   -0.02494   -0.01792    0.04872
 59 Cl   -0.00094   -0.00707   -0.00617
 60 Cl   -0.00095   -0.02225    0.01020
 61 Cl    0.01077   -0.00886    0.01150
 62 Cl   -0.00685   -0.00225    0.00874
 63 Cl    0.00020   -0.01585    0.01095
 64 Cl    0.01126    0.00666    0.00502
 65 Cl    0.00789    0.00422   -0.00833
 66 Cl    0.00663   -0.00501   -0.00054
 67 Cl   -0.01349    0.00380   -0.00427
 68 Cl    0.01313    0.02550   -0.01768
 69 Cl    0.00893   -0.00491   -0.00373
 70 Cl    0.01939    0.00899   -0.02686
 71 Cl    0.01330    0.00449   -0.00114

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.771782   -0.013515   10.034070    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.129125    2.236347    9.976525    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.200557   -0.021436   10.118160    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.510021    2.233089   10.041867    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.818572    2.994756   12.135781    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.526369    0.744899   12.153876    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.434441    2.993082   12.129553    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.127927    0.751998   12.146422    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.428728    1.483052   14.303870    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.729448    3.752016   14.297567    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.813224    1.477810   14.301475    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.127234    3.741655   14.292844    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.801576   -0.041919   16.456560    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.107197    2.225911   16.442906    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.185171   -0.042089   16.460598    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.488918    2.223173   16.419441    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.788600    2.978506   18.572432    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.494843    0.723893   18.581394    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.418758    2.970050   18.581434    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.123319    0.714610   18.596960    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.416028    1.463263   20.761132    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.713619    3.762137   20.700515    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.762093    1.429753   20.685829    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.118271    3.757466   20.706198    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.456374    4.538011   10.033808    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.806735    4.538374   10.035140    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.127501    5.257323   12.189369    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.733374    5.263778   12.130146    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.041982    6.018027   14.268226    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.431606    6.020126   14.299759    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.416567    4.502277   16.450730    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.807244    4.495252   16.425446    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.090878    5.228514   18.598352    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.736491    5.229374   18.591421    ( 0.0000,  0.0000,  0.0000)
  34 Cu     7.996089    6.001777   20.690999    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.411528    5.983234   20.663899    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.478851   -0.012488   10.011003    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.751429    2.231353   10.037307    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.051368    3.007400   12.187652    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.720317    0.743720   12.146769    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.043603    1.470168   14.284582    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.359272    3.751516   14.295025    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.414833   -0.040634   16.425829    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.732902    2.225566   16.440166    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.042217    2.986684   18.561896    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.704269    0.708708   18.590167    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.061338    1.429235   20.652322    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.343582    3.728672   20.685102    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.056497    4.529662   10.048801    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.365297    5.267247   12.129069    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.663453    6.020264   14.293280    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.031974    4.499741   16.418847    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.340404    5.239292   18.553819    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.671070    6.003843   20.692050    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.210110    2.358444   22.596594    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.148498    4.008407    8.125265    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.330460    5.402083   22.578614    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.350123   -0.006008    5.976220    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.980154    5.599817    3.100094    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.317835    1.417660   26.596647    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.997182    6.532223   23.985655    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.278216    1.381596    5.155223    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.807698    3.394400    4.116446    ( 0.0000,  0.0000,  0.0000)
  63 Cl     9.093025    2.609093   27.536595    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.721339    2.343715   22.603069    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.056237    3.045925    8.152374    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.085882    0.306999    8.113411    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.105699    5.155914   24.977316    ( 0.0000,  0.0000,  0.0000)
  68 Cl     8.990914    3.495159   25.729018    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.329630    2.248698    4.871232    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.353634    5.148806    4.962002    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.007787    0.617217   25.834097    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:13:01 -4738.008590  -3.43
iter:   2 20:13:49 -4738.019700  -4.01  -2.95
iter:   3 20:15:21 -4737.980757c -4.61  -2.93
iter:   4 20:16:10 -4737.976532c -5.35  -3.28
iter:   5 20:17:10 -4737.975508c -5.24  -3.55
iter:   6 20:17:58 -4737.975662c -5.37  -3.71
iter:   7 20:18:46 -4737.975436c -6.29  -3.81
iter:   8 20:19:35 -4737.975053c -5.89  -3.99
iter:   9 20:20:23 -4737.975061c -7.09  -4.37c
iter:  10 20:21:11 -4737.975063c -6.81  -4.34c
iter:  11 20:21:59 -4737.975038c -6.82  -4.29c
iter:  12 20:22:57 -4737.975011c -7.49c -4.57c

Converged after 12 iterations.

Dipole moment: (18.687514, -3.786324, 0.017868) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +500.164624
Potential:     -530.741044
External:        +0.000000
XC:            -4706.519706
Entropy (-ST):   -0.537070
Local:           -0.610350
--------------------------
Free energy:   -4738.243546
Extrapolated:  -4737.975011

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.66359    1.38572
  0   359      1.72421    1.10330
  0   360      1.80401    0.71294
  0   361      1.96032    0.20795

  1   358      1.18471    1.99265
  1   359      1.25499    1.98521
  1   360      1.52672    1.79729
  1   361      1.76666    0.89180


Fermi level: 1.74494

No gap

Forces in eV/Ang:
  0 Cu   -0.00205    0.00233    0.00105
  1 Cu   -0.00219   -0.00149    0.00182
  2 Cu   -0.00472    0.00401   -0.00294
  3 Cu   -0.00334    0.00243    0.00199
  4 Cu   -0.00225    0.00074   -0.00117
  5 Cu   -0.00164   -0.00220   -0.00202
  6 Cu   -0.00172    0.00203    0.00569
  7 Cu    0.00013    0.00137    0.00098
  8 Cu    0.00032   -0.00135    0.00588
  9 Cu   -0.00112   -0.00413    0.00330
 10 Cu    0.00125    0.00009   -0.00277
 11 Cu   -0.00702    0.00077   -0.00048
 12 Cu    0.00454   -0.00222   -0.00374
 13 Cu    0.00129    0.00133    0.00161
 14 Cu    0.00171    0.00197   -0.00434
 15 Cu    0.00487    0.00204   -0.00229
 16 Cu   -0.00152    0.00160   -0.00156
 17 Cu   -0.00062   -0.00451   -0.00457
 18 Cu   -0.00147   -0.00042    0.00395
 19 Cu   -0.00256    0.00048    0.00396
 20 Cu   -0.00350   -0.00339    0.00398
 21 Cu   -0.00144   -0.00160    0.00666
 22 Cu    0.00491    0.00116   -0.00107
 23 Cu   -0.00667    0.00769   -0.00022
 24 Cu   -0.00300    0.00180    0.00858
 25 Cu    0.00070    0.00393    0.00185
 26 Cu    0.00030    0.00101    0.00021
 27 Cu    0.00550   -0.00231    0.00280
 28 Cu    0.00153   -0.00260   -0.00091
 29 Cu   -0.00277   -0.00083   -0.00102
 30 Cu   -0.00188   -0.00091   -0.00432
 31 Cu   -0.00084    0.00220   -0.00070
 32 Cu   -0.00547    0.00433   -0.00506
 33 Cu    0.00040   -0.00381   -0.00156
 34 Cu    0.00748    0.00101    0.00147
 35 Cu    0.00443   -0.00063   -0.00603
 36 Cu   -0.01107   -0.00439    0.00389
 37 Cu   -0.00364    0.00119    0.00375
 38 Cu   -0.00032    0.00100   -0.00973
 39 Cu   -0.00092   -0.00138   -0.00138
 40 Cu    0.00204    0.00171   -0.00338
 41 Cu   -0.00165   -0.00076   -0.00893
 42 Cu    0.00090   -0.00099    0.00416
 43 Cu    0.00281   -0.00258    0.00054
 44 Cu    0.00159    0.00068    0.00402
 45 Cu    0.00056    0.00008   -0.00074
 46 Cu   -0.00271   -0.00326    0.00243
 47 Cu   -0.00749    0.00827    0.00279
 48 Cu   -0.00178    0.00414   -0.00793
 49 Cu    0.00241   -0.00188   -0.00226
 50 Cu   -0.00058    0.00354    0.00312
 51 Cu    0.00372   -0.00317   -0.00134
 52 Cu   -0.00386    0.00382    0.00565
 53 Cu   -0.00155    0.00530   -0.00200
 54 Cl    0.00996   -0.00628    0.00009
 55 Cl    0.00135    0.00738    0.00122
 56 Cl   -0.00869    0.00951   -0.00910
 57 Cl   -0.00959   -0.01249   -0.01755
 58 Cl   -0.01678   -0.01371    0.02348
 59 Cl    0.00184   -0.01163   -0.01203
 60 Cl    0.00239   -0.01786    0.00390
 61 Cl    0.00622   -0.00317    0.00984
 62 Cl   -0.01528   -0.00902    0.01506
 63 Cl    0.00139   -0.01731   -0.00125
 64 Cl    0.00421    0.00712   -0.00149
 65 Cl    0.01172   -0.00094   -0.00204
 66 Cl    0.00516   -0.00734    0.00840
 67 Cl   -0.01354    0.00669   -0.00943
 68 Cl    0.01713    0.01802    0.00091
 69 Cl    0.01913    0.00072   -0.00549
 70 Cl    0.01644    0.00416   -0.01175
 71 Cl    0.00068    0.01459    0.00254

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.769364   -0.014713   10.033860    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.128247    2.233275    9.975747    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.196911   -0.025381   10.118966    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.506373    2.228881   10.040279    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.818521    2.992144   12.134422    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.522893    0.743619   12.155299    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.434594    2.993968   12.127658    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.126766    0.751004   12.146406    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.426606    1.486562   14.304780    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.730063    3.753612   14.300097    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.811595    1.481019   14.302948    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.127433    3.745782   14.292142    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.801058   -0.035887   16.456769    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.103810    2.232567   16.443150    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.183759   -0.039715   16.464900    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.485978    2.227540   16.423013    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.790250    2.981050   18.574773    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.497010    0.726602   18.583071    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.421145    2.973285   18.581367    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.124685    0.719755   18.598238    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.417521    1.468327   20.764530    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.715761    3.765037   20.700445    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.761245    1.434549   20.688800    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.119912    3.761399   20.706789    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.454952    4.536854   10.031971    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.804057    4.530478   10.031954    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.125850    5.256838   12.188597    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.733274    5.264241   12.130204    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.043167    6.019833   14.269112    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.432513    6.022044   14.300557    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.415269    4.506638   16.451548    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.804491    4.499621   16.427270    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.089482    5.231483   18.601871    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.735032    5.234470   18.590834    ( 0.0000,  0.0000,  0.0000)
  34 Cu     7.994340    6.006722   20.690988    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.409874    5.986630   20.664212    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.476834   -0.018049   10.011501    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.749176    2.228063   10.036021    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.050935    3.006596   12.188168    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.718395    0.744666   12.147618    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.041885    1.471200   14.289209    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.360051    3.752669   14.296319    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.412482   -0.036630   16.428843    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.730217    2.228042   16.443657    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.043083    2.991304   18.562774    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.705049    0.709686   18.594801    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.061612    1.432025   20.651250    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.345847    3.731758   20.686990    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.053373    4.528026   10.048437    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.366159    5.266007   12.128370    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.663117    6.023118   14.294485    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.030457    4.504506   16.421487    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.340436    5.242228   18.557911    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.668011    6.006679   20.701758    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.224286    2.362755   22.597414    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.148175    4.015415    8.121486    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.325343    5.408823   22.587036    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.343917   -0.009735    5.989645    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.970270    5.573270    3.115467    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.332087    1.412723   26.583352    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.984487    6.517369   23.974468    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.280035    1.360642    5.148411    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.797967    3.378429    4.094009    ( 0.0000,  0.0000,  0.0000)
  63 Cl     9.109853    2.585253   27.499516    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.738236    2.340748   22.603927    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.047866    3.050104    8.150863    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.085613    0.319511    8.113751    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.094633    5.149401   24.975292    ( 0.0000,  0.0000,  0.0000)
  68 Cl     9.030012    3.527716   25.715304    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.329851    2.223576    4.858741    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.358613    5.134122    4.982881    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.032477    0.620391   25.831957    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:24:16 -4738.070661  -2.91
iter:   2 20:25:05 -4738.096511  -3.57  -2.73
iter:   3 20:25:54 -4737.996196c -4.16  -2.71
iter:   4 20:26:42 -4737.981257c -4.79  -3.01
iter:   5 20:27:30 -4737.978282c -4.74  -3.30
iter:   6 20:28:23 -4737.978726c -4.82  -3.46
iter:   7 20:29:19 -4737.977970c -5.74  -3.57
iter:   8 20:30:06 -4737.976722c -5.37  -3.74
iter:   9 20:30:53 -4737.976641c -6.31  -4.09c
iter:  10 20:31:41 -4737.976648c -6.02  -4.20c
iter:  11 20:32:37 -4737.976620c -7.13  -4.38c
iter:  12 20:33:27 -4737.976617c -6.84  -4.45c
iter:  13 20:34:16 -4737.976587c -6.80  -4.44c
iter:  14 20:35:05 -4737.976588c -7.81c -4.76c

Converged after 14 iterations.

Dipole moment: (18.910303, -3.228418, 0.012580) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +499.649985
Potential:     -530.331997
External:        +0.000000
XC:            -4706.414216
Entropy (-ST):   -0.536824
Local:           -0.611949
--------------------------
Free energy:   -4738.245000
Extrapolated:  -4737.976588

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.65984    1.38436
  0   359      1.71948    1.10655
  0   360      1.80121    0.70712
  0   361      1.95679    0.20696

  1   358      1.18075    1.99264
  1   359      1.25108    1.98519
  1   360      1.52150    1.79937
  1   361      1.76210    0.89428


Fermi level: 1.74087

No gap

Forces in eV/Ang:
  0 Cu   -0.00074    0.00001   -0.00066
  1 Cu   -0.00420   -0.00018   -0.00305
  2 Cu   -0.00197    0.00566   -0.00796
  3 Cu   -0.00428    0.00778    0.00291
  4 Cu   -0.00504    0.00651    0.00263
  5 Cu    0.00517    0.00085   -0.00318
  6 Cu   -0.00659    0.00104    0.01436
  7 Cu   -0.00025    0.00216    0.00672
  8 Cu    0.00197   -0.00423    0.00657
  9 Cu   -0.00307   -0.00336   -0.00434
 10 Cu    0.00307   -0.00410   -0.00847
 11 Cu   -0.01046   -0.00444    0.00252
 12 Cu    0.00175   -0.00797   -0.00481
 13 Cu    0.00902   -0.00661    0.00237
 14 Cu    0.00374    0.00459   -0.01369
 15 Cu    0.00943   -0.00078   -0.01081
 16 Cu   -0.00744    0.00554   -0.00324
 17 Cu   -0.00656    0.00172   -0.00767
 18 Cu   -0.00867    0.00086    0.00994
 19 Cu   -0.00535   -0.00219    0.00470
 20 Cu   -0.00728   -0.00868    0.00548
 21 Cu   -0.00421    0.00216    0.00967
 22 Cu    0.01145   -0.00154    0.00241
 23 Cu   -0.01089    0.00446    0.00633
 24 Cu   -0.00647   -0.00097    0.00973
 25 Cu    0.00276    0.01876    0.00564
 26 Cu    0.00205   -0.00160    0.00264
 27 Cu    0.00217   -0.00547    0.00542
 28 Cu   -0.00313   -0.00154   -0.00205
 29 Cu   -0.00840    0.00022   -0.00086
 30 Cu   -0.00332   -0.00127   -0.00484
 31 Cu    0.00421    0.00098   -0.00196
 32 Cu   -0.00605    0.00462   -0.00670
 33 Cu    0.00614   -0.00739    0.00465
 34 Cu    0.01475   -0.00465    0.01244
 35 Cu    0.00875   -0.00029    0.00385
 36 Cu   -0.01126    0.00206    0.00078
 37 Cu   -0.00191    0.00171    0.00478
 38 Cu   -0.00036    0.00188   -0.00564
 39 Cu    0.00037   -0.00475    0.00199
 40 Cu    0.00504    0.00492   -0.01356
 41 Cu   -0.00650    0.00243   -0.01210
 42 Cu    0.00729    0.00108   -0.00217
 43 Cu    0.00721   -0.00106   -0.00740
 44 Cu    0.00057   -0.00626    0.00620
 45 Cu   -0.00211    0.00650   -0.00317
 46 Cu   -0.00214   -0.00457    0.00854
 47 Cu   -0.01440    0.01297    0.01003
 48 Cu    0.00337    0.00161   -0.00406
 49 Cu   -0.00148   -0.00373   -0.00020
 50 Cu   -0.00063    0.00169    0.00292
 51 Cu    0.00397   -0.00760   -0.00880
 52 Cu   -0.00500    0.00719    0.00259
 53 Cu    0.00702    0.00602   -0.01357
 54 Cl    0.00745   -0.00391    0.00082
 55 Cl    0.00079    0.00875    0.00571
 56 Cl   -0.00387    0.00765   -0.02778
 57 Cl   -0.00476   -0.02318   -0.01760
 58 Cl   -0.00828   -0.00251   -0.00367
 59 Cl    0.01940   -0.02417   -0.02239
 60 Cl    0.01264   -0.01018    0.00508
 61 Cl    0.00579    0.00820    0.01123
 62 Cl   -0.03375   -0.01966    0.03615
 63 Cl   -0.00539    0.01515   -0.05076
 64 Cl   -0.00311    0.00542   -0.01101
 65 Cl    0.01781   -0.00386   -0.00112
 66 Cl    0.00392   -0.00770    0.01458
 67 Cl   -0.00945    0.00677   -0.00930
 68 Cl    0.00775   -0.01043    0.04060
 69 Cl    0.03347    0.02099   -0.00588
 70 Cl    0.00299   -0.00258    0.02644
 71 Cl   -0.01457    0.02126    0.00389

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.767391   -0.015148   10.035867    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.125693    2.232751    9.977245    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.195002   -0.026080   10.118903    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.504280    2.229037   10.041245    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.817170    2.992377   12.134974    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.522093    0.743055   12.155411    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.432726    2.993038   12.129723    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.125742    0.750839   12.148840    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.426871    1.486208   14.306063    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.729433    3.753135   14.299709    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.811686    1.480507   14.302625    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.126220    3.744993   14.292688    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.799954   -0.036312   16.456757    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.104003    2.231927   16.443960    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.183040   -0.038622   16.463495    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.486764    2.228038   16.421384    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.788332    2.982423   18.574414    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.495523    0.727269   18.582850    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.419352    2.974031   18.582087    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.122650    0.720824   18.599522    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.417174    1.467590   20.765646    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.714946    3.765192   20.699849    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.761519    1.435339   20.689666    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.118931    3.761934   20.706670    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.453450    4.535681   10.034182    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.802221    4.531089   10.031471    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.124927    5.255742   12.188891    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.732570    5.263180   12.131374    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.042493    6.019592   14.269612    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.431480    6.021563   14.300389    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.414205    4.506482   16.451244    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.804534    4.500175   16.426678    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.088017    5.232888   18.601627    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.734106    5.234534   18.591000    ( 0.0000,  0.0000,  0.0000)
  34 Cu     7.994223    6.006998   20.690907    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.410409    5.987120   20.665366    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.474028   -0.018635   10.014627    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.747242    2.227053   10.038265    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.050051    3.006209   12.187790    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.717835    0.743720   12.148839    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.042534    1.471672   14.287752    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.359192    3.753198   14.295043    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.411910   -0.036486   16.428837    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.730405    2.228077   16.442682    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.042073    2.991485   18.561538    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.703359    0.711353   18.594660    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.061808    1.432849   20.650990    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.344209    3.734040   20.685089    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.051399    4.527487   10.048460    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.364666    5.265193   12.128419    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.662756    6.023250   14.294315    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.030068    4.504146   16.420435    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.338614    5.244170   18.557234    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.668927    6.007915   20.700052    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.224722    2.363178   22.596788    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.148759    4.018093    8.122030    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.327131    5.410296   22.585422    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.348243   -0.018703    5.996773    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.965010    5.556505    3.122134    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.343393    1.416643   26.579435    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.996513    6.529753   23.959879    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.281571    1.353005    5.147921    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.794002    3.370668    4.097814    ( 0.0000,  0.0000,  0.0000)
  63 Cl     9.119636    2.581380   27.487159    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.743754    2.340688   22.602882    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.046230    3.051107    8.151685    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.085166    0.323251    8.117844    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.098077    5.160451   24.966750    ( 0.0000,  0.0000,  0.0000)
  68 Cl     9.037081    3.535192   25.709922    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.331074    2.212976    4.863084    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.366081    5.128488    4.997167    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.040850    0.627380   25.822641    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:36:19 -4737.990419  -3.57
iter:   2 20:37:07 -4737.987699  -4.61  -3.14
iter:   3 20:37:54 -4737.986801c -4.94  -3.23
iter:   4 20:38:42 -4737.979058c -4.91  -3.21
iter:   5 20:39:29 -4737.978603c -5.61  -3.66
iter:   6 20:40:17 -4737.978297c -5.53  -3.75
iter:   7 20:41:04 -4737.978164c -6.20  -3.89
iter:   8 20:41:53 -4737.978088c -6.28  -4.12c
iter:   9 20:42:41 -4737.978071c -7.11  -4.39c
iter:  10 20:43:29 -4737.978114c -6.69  -4.39c
iter:  11 20:44:19 -4737.978075c -6.76  -4.32c
iter:  12 20:45:22 -4737.978052c -7.66c -4.69c

Converged after 12 iterations.

Dipole moment: (19.217548, -2.370680, 0.017804) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +500.178654
Potential:     -530.745304
External:        +0.000000
XC:            -4706.533323
Entropy (-ST):   -0.536822
Local:           -0.609667
--------------------------
Free energy:   -4738.246463
Extrapolated:  -4737.978052

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.66049    1.38528
  0   359      1.72048    1.10587
  0   360      1.80252    0.70511
  0   361      1.95740    0.20743

  1   358      1.18189    1.99262
  1   359      1.25228    1.98514
  1   360      1.52230    1.79948
  1   361      1.76311    0.89355


Fermi level: 1.74174

No gap

Forces in eV/Ang:
  0 Cu   -0.00196   -0.00097   -0.00015
  1 Cu   -0.00177    0.00327   -0.00333
  2 Cu   -0.00090    0.00812   -0.00520
  3 Cu   -0.00361    0.00493   -0.00022
  4 Cu   -0.00387    0.00393   -0.00055
  5 Cu    0.00329   -0.00076   -0.00367
  6 Cu   -0.00325    0.00110    0.00993
  7 Cu   -0.00027    0.00081    0.00245
  8 Cu    0.00001   -0.00390    0.00355
  9 Cu   -0.00445   -0.00105   -0.00250
 10 Cu    0.00113   -0.00318   -0.00544
 11 Cu   -0.00829   -0.00232    0.00248
 12 Cu    0.00345   -0.00695   -0.00334
 13 Cu    0.00537   -0.00389    0.00136
 14 Cu    0.00520    0.00250   -0.00749
 15 Cu    0.00644   -0.00156   -0.00614
 16 Cu   -0.00469    0.00359   -0.00190
 17 Cu   -0.00387    0.00071   -0.00521
 18 Cu   -0.00609    0.00132    0.00650
 19 Cu   -0.00432   -0.00282   -0.00059
 20 Cu   -0.00505   -0.00309    0.00167
 21 Cu   -0.00300    0.00096    0.00844
 22 Cu    0.00397    0.00251   -0.00390
 23 Cu   -0.01062    0.00690    0.00183
 24 Cu   -0.00711   -0.00071    0.00781
 25 Cu    0.00536    0.01297    0.00650
 26 Cu    0.00151    0.00216    0.00217
 27 Cu    0.00026   -0.00260    0.00366
 28 Cu   -0.00344   -0.00137   -0.00185
 29 Cu   -0.00629    0.00028   -0.00088
 30 Cu   -0.00036    0.00014   -0.00266
 31 Cu    0.00097    0.00022    0.00000
 32 Cu   -0.00091    0.00375   -0.00671
 33 Cu    0.00301   -0.00517    0.00384
 34 Cu    0.01232   -0.00420    0.00974
 35 Cu    0.00573    0.00162   -0.00412
 36 Cu   -0.00478    0.00347   -0.00018
 37 Cu   -0.00105    0.00292    0.00015
 38 Cu   -0.00347    0.00061   -0.00456
 39 Cu   -0.00015   -0.00421   -0.00022
 40 Cu    0.00243    0.00287   -0.00835
 41 Cu   -0.00417    0.00100   -0.00744
 42 Cu    0.00579    0.00036   -0.00080
 43 Cu    0.00578    0.00165   -0.00259
 44 Cu    0.00023   -0.00475    0.00731
 45 Cu    0.00066    0.00563   -0.00376
 46 Cu   -0.00106   -0.00241    0.00384
 47 Cu   -0.00963    0.00599    0.01046
 48 Cu    0.00313    0.00264   -0.00269
 49 Cu    0.00098   -0.00086    0.00115
 50 Cu   -0.00119    0.00016    0.00240
 51 Cu    0.00290   -0.00520   -0.00531
 52 Cu   -0.00163    0.00289    0.00024
 53 Cu    0.00438    0.00324   -0.01263
 54 Cl    0.01207    0.00094   -0.00107
 55 Cl   -0.00248    0.00420    0.01038
 56 Cl   -0.00107    0.00434   -0.02695
 57 Cl   -0.01291   -0.02084   -0.01960
 58 Cl   -0.00994   -0.01104   -0.00467
 59 Cl   -0.00562   -0.00636   -0.00437
 60 Cl    0.00983   -0.00614    0.00142
 61 Cl    0.00484    0.00778    0.01029
 62 Cl   -0.00706   -0.00346    0.01821
 63 Cl    0.00452    0.01108   -0.03723
 64 Cl   -0.00926    0.00835   -0.00812
 65 Cl    0.01520   -0.00972    0.00177
 66 Cl   -0.00016   -0.00738    0.00612
 67 Cl    0.00487   -0.01493    0.00753
 68 Cl    0.01542   -0.00910    0.04555
 69 Cl    0.02025    0.00524   -0.00223
 70 Cl    0.01119   -0.00431    0.01085
 71 Cl    0.00611    0.01602    0.00226

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.765142   -0.015643   10.038154    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.122782    2.232154    9.978953    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.192825   -0.026876   10.118831    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.501895    2.229215   10.042346    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.815630    2.992643   12.135603    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.521181    0.742413   12.155539    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.430598    2.991980   12.132076    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.124575    0.750651   12.151615    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.427173    1.485804   14.307524    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.728716    3.752591   14.299267    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.811789    1.479924   14.302256    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.124837    3.744094   14.293310    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.798696   -0.036797   16.456744    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.104224    2.231196   16.444882    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.182221   -0.037376   16.461893    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.487660    2.228606   16.419528    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.786146    2.983989   18.574006    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.493828    0.728029   18.582598    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.417309    2.974881   18.582907    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.120331    0.722043   18.600984    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.416779    1.466750   20.766918    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.714018    3.765368   20.699169    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.761831    1.436240   20.690653    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.117813    3.762543   20.706534    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.451738    4.534345   10.036702    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.800129    4.531784   10.030921    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.123875    5.254493   12.189225    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.731767    5.261971   12.132706    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.041725    6.019317   14.270182    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.430303    6.021014   14.300198    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.412994    4.506305   16.450898    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.804582    4.500807   16.426002    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.086348    5.234489   18.601349    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.733050    5.234608   18.591190    ( 0.0000,  0.0000,  0.0000)
  34 Cu     7.994091    6.007312   20.690814    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.411018    5.987678   20.666681    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.470831   -0.019304   10.018189    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.745038    2.225902   10.040821    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.049042    3.005769   12.187360    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.717197    0.742641   12.150230    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.043273    1.472210   14.286091    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.358213    3.753801   14.293588    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.411259   -0.036323   16.428830    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.730619    2.228117   16.441570    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.040921    2.991691   18.560130    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.701434    0.713251   18.594500    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.062032    1.433788   20.650693    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.342343    3.736640   20.682923    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.049149    4.526873   10.048487    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.362965    5.264266   12.128475    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.662345    6.023401   14.294120    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.029625    4.503735   16.419237    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.336536    5.246383   18.556463    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.669972    6.009325   20.698108    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.225220    2.363660   22.596075    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.149425    4.021145    8.122651    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.329168    5.411975   22.583583    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.353171   -0.028923    6.004895    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.959017    5.537400    3.129730    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.356275    1.421111   26.574970    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.010218    6.543865   23.943254    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.283321    1.344303    5.147362    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.789485    3.361824    4.102149    ( 0.0000,  0.0000,  0.0000)
  63 Cl     9.130784    2.576967   27.473078    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.750042    2.340619   22.601690    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.044366    3.052250    8.152621    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.084657    0.327513    8.122510    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.102001    5.173043   24.957016    ( 0.0000,  0.0000,  0.0000)
  68 Cl     9.045137    3.543712   25.703790    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.332467    2.200898    4.868032    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.374591    5.122068    5.013446    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.050391    0.635344   25.812025    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:46:36 -4737.992446  -3.45
iter:   2 20:47:24 -4737.986423  -4.65  -3.13
iter:   3 20:48:18 -4737.992737c -4.81  -3.27
iter:   4 20:49:07 -4737.981670c -4.70  -3.13
iter:   5 20:50:07 -4737.979742c -5.45  -3.46
iter:   6 20:51:02 -4737.979207c -5.32  -3.68
iter:   7 20:51:51 -4737.979145c -5.86  -3.84
iter:   8 20:52:46 -4737.978965c -6.14  -4.02c
iter:   9 20:53:54 -4737.978907c -6.81  -4.27c
iter:  10 20:55:03 -4737.978948c -6.24  -4.33c
iter:  11 20:55:53 -4737.978894c -6.86  -4.29c
iter:  12 20:56:54 -4737.978874c -7.71c -4.58c

Converged after 12 iterations.

Dipole moment: (19.477018, -1.449306, 0.023761) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +500.703994
Potential:     -531.151698
External:        +0.000000
XC:            -4706.654822
Entropy (-ST):   -0.536824
Local:           -0.607936
--------------------------
Free energy:   -4738.247285
Extrapolated:  -4737.978874

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.66097    1.38636
  0   359      1.72136    1.10521
  0   360      1.80375    0.70287
  0   361      1.95782    0.20801

  1   358      1.18297    1.99260
  1   359      1.25342    1.98508
  1   360      1.52302    1.79952
  1   361      1.76405    0.89256


Fermi level: 1.74248

No gap

Forces in eV/Ang:
  0 Cu   -0.00387   -0.00202    0.00015
  1 Cu    0.00124    0.00703   -0.00308
  2 Cu    0.00051    0.01086   -0.00287
  3 Cu   -0.00230    0.00163   -0.00369
  4 Cu   -0.00282    0.00087   -0.00436
  5 Cu    0.00145   -0.00209   -0.00438
  6 Cu    0.00068    0.00081    0.00469
  7 Cu   -0.00011   -0.00077   -0.00257
  8 Cu   -0.00203   -0.00414    0.00059
  9 Cu   -0.00549    0.00106    0.00014
 10 Cu   -0.00092   -0.00226   -0.00158
 11 Cu   -0.00601   -0.00030    0.00289
 12 Cu    0.00602   -0.00625   -0.00160
 13 Cu    0.00168   -0.00140    0.00018
 14 Cu    0.00653   -0.00008   -0.00108
 15 Cu    0.00287   -0.00245   -0.00116
 16 Cu   -0.00146    0.00152   -0.00122
 17 Cu   -0.00070   -0.00049   -0.00396
 18 Cu   -0.00308    0.00163    0.00143
 19 Cu   -0.00256   -0.00414   -0.00762
 20 Cu   -0.00293    0.00261   -0.00123
 21 Cu   -0.00150    0.00037    0.00833
 22 Cu   -0.00414    0.00665   -0.00914
 23 Cu   -0.01040    0.01031   -0.00236
 24 Cu   -0.00719   -0.00020    0.00529
 25 Cu    0.00786    0.00680    0.00748
 26 Cu    0.00047    0.00627    0.00180
 27 Cu   -0.00143    0.00052    0.00140
 28 Cu   -0.00331   -0.00143   -0.00124
 29 Cu   -0.00390    0.00031   -0.00047
 30 Cu    0.00327    0.00119   -0.00003
 31 Cu   -0.00313   -0.00072    0.00195
 32 Cu    0.00454    0.00197   -0.00782
 33 Cu    0.00016   -0.00352    0.00184
 34 Cu    0.00943   -0.00428    0.00813
 35 Cu    0.00278    0.00275   -0.01007
 36 Cu    0.00292    0.00548   -0.00115
 37 Cu   -0.00096    0.00449   -0.00513
 38 Cu   -0.00689   -0.00050   -0.00347
 39 Cu   -0.00122   -0.00349   -0.00253
 40 Cu   -0.00091    0.00057   -0.00230
 41 Cu   -0.00186   -0.00059   -0.00192
 42 Cu    0.00382   -0.00068    0.00059
 43 Cu    0.00392    0.00447    0.00258
 44 Cu   -0.00046   -0.00227    0.00790
 45 Cu    0.00297    0.00427   -0.00594
 46 Cu    0.00017    0.00000   -0.00014
 47 Cu   -0.00443   -0.00182    0.01194
 48 Cu    0.00258    0.00387   -0.00099
 49 Cu    0.00366    0.00246    0.00299
 50 Cu   -0.00236   -0.00160    0.00224
 51 Cu    0.00182   -0.00255   -0.00145
 52 Cu    0.00175   -0.00213   -0.00294
 53 Cu    0.00114   -0.00046   -0.01041
 54 Cl    0.01747    0.00659   -0.00051
 55 Cl   -0.00412    0.00075    0.01345
 56 Cl    0.00067   -0.00008   -0.02171
 57 Cl   -0.02309   -0.01264   -0.02714
 58 Cl   -0.01547   -0.01919    0.01040
 59 Cl   -0.03524    0.01080    0.00981
 60 Cl    0.00404    0.00380   -0.00587
 61 Cl    0.00820    0.00113    0.01069
 62 Cl    0.02453    0.01816   -0.00043
 63 Cl    0.00856    0.00275   -0.02151
 64 Cl   -0.01651    0.01098   -0.00243
 65 Cl    0.01169   -0.01596    0.00287
 66 Cl   -0.00423   -0.00581   -0.00541
 67 Cl    0.02004   -0.02886    0.01927
 68 Cl    0.01921   -0.00385    0.03992
 69 Cl   -0.00419   -0.01790    0.00922
 70 Cl    0.02093   -0.00193   -0.01616
 71 Cl    0.03322    0.00614   -0.00643

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.762254   -0.014983   10.039189    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.120631    2.232921    9.977466    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.190810   -0.025740   10.118427    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.499790    2.230847   10.043043    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.814626    2.992945   12.135829    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.520987    0.741524   12.154882    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.428783    2.991261   12.133390    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.123720    0.750567   12.152407    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.426540    1.484844   14.308470    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.726723    3.751321   14.298492    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.811693    1.478846   14.301425    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.122322    3.743099   14.294145    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.798914   -0.038411   16.456011    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.104982    2.230324   16.445488    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.182466   -0.036753   16.459741    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.489171    2.228409   16.417104    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.784149    2.984751   18.573334    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.492985    0.727380   18.580895    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.415582    2.975440   18.583826    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.118490    0.721946   18.600271    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.415596    1.466713   20.766346    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.711842    3.764508   20.700252    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.761700    1.436844   20.689957    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.114238    3.763959   20.706236    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.450138    4.534363   10.039698    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.800112    4.533958   10.032859    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.123893    5.254532   12.190584    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.731739    5.261174   12.134281    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.040330    6.018574   14.270575    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.428836    6.020204   14.300309    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.412138    4.505681   16.450347    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.803924    4.501066   16.425238    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.084712    5.235385   18.599931    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.732861    5.232866   18.590373    ( 0.0000,  0.0000,  0.0000)
  34 Cu     7.993868    6.006675   20.689968    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.411000    5.987499   20.665246    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.468290   -0.019172   10.020247    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.742839    2.225600   10.041817    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.047524    3.004896   12.186520    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.716169    0.741226   12.150788    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.043523    1.472195   14.283926    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.356400    3.753819   14.292214    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.411298   -0.036883   16.429017    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.731529    2.227839   16.441107    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.040668    2.989794   18.560619    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.700558    0.713819   18.593879    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.062328    1.432682   20.650070    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.338970    3.737600   20.684186    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.047994    4.527039   10.049192    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.362698    5.263597   12.129315    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.661147    6.023336   14.294327    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.029336    4.501914   16.417884    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.335224    5.246608   18.556024    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.669652    6.010334   20.697003    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.231702    2.364041   22.596189    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.147928    4.024053    8.125297    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.328399    5.413751   22.581854    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.364805   -0.046862    6.002790    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.953503    5.522303    3.133818    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.369209    1.428995   26.576121    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.026659    6.561083   23.929530    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.283987    1.336964    5.148581    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.789780    3.358681    4.113561    ( 0.0000,  0.0000,  0.0000)
  63 Cl     9.138986    2.578750   27.468437    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.749477    2.344709   22.600201    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.043530    3.050968    8.153251    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.082723    0.326610    8.124070    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.108353    5.184242   24.949181    ( 0.0000,  0.0000,  0.0000)
  68 Cl     9.047446    3.546595   25.704373    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.336021    2.189937    4.874097    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.384652    5.119695    5.025456    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.059656    0.645767   25.798610    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:58:11 -4737.991337  -3.53
iter:   2 20:59:02 -4737.986991  -4.60  -3.16
iter:   3 20:59:51 -4737.986093c -5.07  -3.28
iter:   4 21:00:39 -4737.981358c -5.14  -3.26
iter:   5 21:01:28 -4737.980456c -5.24  -3.53
iter:   6 21:02:17 -4737.980128c -5.26  -3.72
iter:   7 21:03:05 -4737.980189c -6.00  -3.87
iter:   8 21:03:56 -4737.979832c -5.89  -4.01c
iter:   9 21:04:49 -4737.979780c -6.47  -4.32c
iter:  10 21:05:51 -4737.979816c -6.41  -4.41c
iter:  11 21:06:41 -4737.979765c -7.15  -4.39c
iter:  12 21:07:50 -4737.979748c -7.52c -4.62c

Converged after 12 iterations.

Dipole moment: (20.076063, -0.174991, 0.028967) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +501.068824
Potential:     -531.431680
External:        +0.000000
XC:            -4706.739364
Entropy (-ST):   -0.536867
Local:           -0.609095
--------------------------
Free energy:   -4738.248182
Extrapolated:  -4737.979748

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.66192    1.38613
  0   359      1.72242    1.10439
  0   360      1.80468    0.70269
  0   361      1.95828    0.20884

  1   358      1.18401    1.99258
  1   359      1.25483    1.98500
  1   360      1.52410    1.79919
  1   361      1.76558    0.88943


Fermi level: 1.74337

No gap

Forces in eV/Ang:
  0 Cu    0.00194   -0.00400   -0.00110
  1 Cu    0.00201    0.00272    0.00496
  2 Cu    0.00218    0.00948    0.00014
  3 Cu    0.00204   -0.00144   -0.00456
  4 Cu   -0.00359   -0.00360   -0.00673
  5 Cu   -0.00146    0.00154   -0.00271
  6 Cu    0.00210   -0.00157    0.00102
  7 Cu   -0.00012   -0.00126   -0.00638
  8 Cu   -0.00120   -0.00294   -0.00153
  9 Cu   -0.00293    0.00219    0.00338
 10 Cu   -0.00243   -0.00036    0.00061
 11 Cu   -0.00121   -0.00047    0.00060
 12 Cu    0.00543   -0.00313   -0.00025
 13 Cu   -0.00159    0.00024   -0.00082
 14 Cu    0.00364   -0.00127    0.00490
 15 Cu   -0.00223   -0.00335    0.00544
 16 Cu    0.00086   -0.00002    0.00060
 17 Cu    0.00234    0.00013   -0.00221
 18 Cu   -0.00036   -0.00081   -0.00258
 19 Cu    0.00079   -0.00465   -0.00578
 20 Cu   -0.00283    0.00466   -0.00300
 21 Cu   -0.00115    0.00112    0.00363
 22 Cu   -0.00557    0.00482   -0.01271
 23 Cu   -0.00021    0.00955   -0.00762
 24 Cu   -0.00109    0.00109    0.00462
 25 Cu   -0.00161    0.00165    0.00746
 26 Cu   -0.00197    0.00638   -0.00045
 27 Cu   -0.00162    0.00209   -0.00370
 28 Cu   -0.00024   -0.00138   -0.00180
 29 Cu   -0.00048    0.00105   -0.00105
 30 Cu    0.00483   -0.00012    0.00213
 31 Cu   -0.00325   -0.00258    0.00361
 32 Cu    0.00811   -0.00040   -0.00651
 33 Cu   -0.00158   -0.00157    0.00370
 34 Cu    0.00234    0.00134    0.00415
 35 Cu    0.00341    0.00230   -0.00903
 36 Cu    0.00276    0.00681   -0.00425
 37 Cu   -0.00209    0.00731   -0.00601
 38 Cu   -0.00645    0.00103   -0.00181
 39 Cu   -0.00162    0.00190   -0.00315
 40 Cu   -0.00505   -0.00008    0.00350
 41 Cu   -0.00004   -0.00295    0.00079
 42 Cu    0.00196   -0.00038    0.00116
 43 Cu    0.00000    0.00445    0.00468
 44 Cu   -0.00352    0.00613    0.00296
 45 Cu   -0.00019    0.00374   -0.00723
 46 Cu   -0.00371    0.00234   -0.00325
 47 Cu    0.00157   -0.00629    0.00495
 48 Cu    0.00063    0.00464   -0.00218
 49 Cu   -0.00143    0.00357    0.00205
 50 Cu   -0.00241   -0.00202    0.00187
 51 Cu    0.00163    0.00064    0.00416
 52 Cu    0.00141   -0.00476   -0.00337
 53 Cu   -0.00153   -0.00104   -0.01146
 54 Cl    0.01001    0.00984    0.00256
 55 Cl   -0.00052   -0.00186    0.00369
 56 Cl    0.00415   -0.00001   -0.01064
 57 Cl   -0.00441   -0.02701   -0.01504
 58 Cl   -0.01993   -0.01920    0.02242
 59 Cl   -0.01227    0.00087    0.00017
 60 Cl    0.00610   -0.01008    0.00585
 61 Cl   -0.00416    0.02058    0.00189
 62 Cl    0.01751    0.01466    0.00611
 63 Cl    0.00975   -0.01832    0.02725
 64 Cl   -0.00953    0.00716    0.00148
 65 Cl    0.00955   -0.01393    0.00068
 66 Cl   -0.00388   -0.00146   -0.00470
 67 Cl    0.00621   -0.01618    0.01105
 68 Cl    0.01421    0.02942   -0.02288
 69 Cl   -0.00661   -0.01593    0.01067
 70 Cl    0.01821   -0.00285   -0.01504
 71 Cl    0.01269    0.01336    0.00485

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.750702   -0.012343   10.043329    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.112025    2.235989    9.971517    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.182747   -0.021199   10.116809    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.491371    2.237375   10.045829    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.810610    2.994153   12.136733    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.520207    0.737970   12.152255    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.421521    2.988385   12.138644    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.120300    0.750229   12.155576    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.424006    1.481005   14.312252    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.718753    3.746238   14.295392    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.811312    1.474536   14.298097    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.112262    3.739120   14.297485    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.799784   -0.044871   16.453079    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.108012    2.226837   16.447910    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.183445   -0.034262   16.451133    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.495215    2.227619   16.407407    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.776161    2.987798   18.570647    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.489612    0.724781   18.574081    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.408675    2.977677   18.587498    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.111122    0.721561   18.597416    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.410867    1.466562   20.764060    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.703138    3.761065   20.704585    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.761175    1.439260   20.687173    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.099936    3.769624   20.705047    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.443740    4.534435   10.051682    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.800046    4.542653   10.040609    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.123966    5.254689   12.196022    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.731628    5.257989   12.140580    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.034746    6.015602   14.272147    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.422964    6.016964   14.300756    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.408716    4.503186   16.448143    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.801296    4.502105   16.422178    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.078167    5.238970   18.594259    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.732105    5.225899   18.587103    ( 0.0000,  0.0000,  0.0000)
  34 Cu     7.992979    6.004126   20.686587    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.410929    5.986781   20.659505    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.458127   -0.018647   10.028478    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.734040    2.224394   10.045797    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.041452    3.001402   12.183163    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.712057    0.735565   12.153021    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.044523    1.472133   14.275266    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.349150    3.753889   14.286718    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.411453   -0.039123   16.429763    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.735166    2.226727   16.439255    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.039657    2.982207   18.562575    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.697053    0.716090   18.591393    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.063513    1.428254   20.647578    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.325477    3.741442   20.689236    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.043375    4.527704   10.052009    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.361629    5.260923   12.132676    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.656357    6.023077   14.295153    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.028180    4.494633   16.412469    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.329974    5.247506   18.554269    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.668374    6.014374   20.692582    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.257629    2.365564   22.596642    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.141942    4.035682    8.135882    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.325321    5.420855   22.574941    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.411340   -0.118619    5.994373    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.931447    5.461914    3.150168    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.420946    1.460529   26.580723    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.092424    6.629956   23.874633    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.286650    1.307607    5.153460    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.790963    3.346107    4.159207    ( 0.0000,  0.0000,  0.0000)
  63 Cl     9.171795    2.585879   27.449872    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.747218    2.361068   22.594244    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.040184    3.045840    8.155772    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.074987    0.322999    8.130310    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.133758    5.229041   24.917842    ( 0.0000,  0.0000,  0.0000)
  68 Cl     9.056684    3.558128   25.706705    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.350236    2.146094    4.898359    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.424896    5.110199    5.073495    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.096718    0.687458   25.744952    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:09:05 -4738.229885  -2.33
iter:   2 21:09:53 -4738.227704  -3.15  -2.49
iter:   3 21:10:43 -4738.044354c -3.71  -2.52
iter:   4 21:11:33 -4737.989006c -4.25  -2.70
iter:   5 21:12:21 -4737.977096c -4.08  -2.98
iter:   6 21:13:09 -4737.973797c -4.38  -3.14
iter:   7 21:13:58 -4737.974674c -5.00  -3.29
iter:   8 21:14:46 -4737.969930c -4.75  -3.38
iter:   9 21:15:35 -4737.969730c -5.89  -3.77
iter:  10 21:16:23 -4737.969934c -5.70  -3.79
iter:  11 21:17:14 -4737.969499c -5.74  -3.74
iter:  12 21:18:14 -4737.969215c -6.20  -3.98
iter:  13 21:19:09 -4737.969210c -6.97  -4.36c
iter:  14 21:19:58 -4737.969208c -7.56c -4.44c

Converged after 14 iterations.

Dipole moment: (21.281245, 3.166278, 0.047111) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +502.224596
Potential:     -532.305321
External:        +0.000000
XC:            -4707.020294
Entropy (-ST):   -0.537200
Local:           -0.599590
--------------------------
Free energy:   -4738.237808
Extrapolated:  -4737.969208

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.66466    1.38527
  0   359      1.72556    1.10139
  0   360      1.80738    0.70197
  0   361      1.95898    0.21229

  1   358      1.18734    1.99253
  1   359      1.25951    1.98468
  1   360      1.52742    1.79777
  1   361      1.77068    0.87681


Fermi level: 1.74591

No gap

Forces in eV/Ang:
  0 Cu    0.02578   -0.01088   -0.00709
  1 Cu    0.00433   -0.01036    0.03237
  2 Cu    0.00764    0.00418    0.01218
  3 Cu    0.01989   -0.01314   -0.01025
  4 Cu   -0.00662   -0.01860   -0.01572
  5 Cu   -0.01499    0.01476    0.00557
  6 Cu    0.00871   -0.00858   -0.01283
  7 Cu    0.00033   -0.00390   -0.01972
  8 Cu    0.00223    0.00137   -0.00884
  9 Cu    0.00653    0.00928    0.01754
 10 Cu   -0.01087    0.00609    0.01243
 11 Cu    0.01765    0.00247   -0.00744
 12 Cu    0.00144    0.00897    0.00598
 13 Cu   -0.01667    0.00685   -0.00501
 14 Cu   -0.00623   -0.00840    0.03024
 15 Cu   -0.02141   -0.00883    0.03425
 16 Cu    0.01092   -0.00711    0.00858
 17 Cu    0.01415    0.00041    0.00559
 18 Cu    0.00991   -0.01110   -0.01535
 19 Cu    0.01394   -0.00792    0.00306
 20 Cu   -0.00089    0.00906   -0.01247
 21 Cu    0.00257    0.00452   -0.01194
 22 Cu   -0.01585   -0.00187   -0.02768
 23 Cu    0.03792    0.01001   -0.02686
 24 Cu    0.01882    0.00696   -0.00001
 25 Cu   -0.03575   -0.01859    0.00614
 26 Cu   -0.01305    0.00903   -0.00681
 27 Cu   -0.00410    0.00928   -0.02215
 28 Cu    0.01166   -0.00168   -0.00259
 29 Cu    0.01240    0.00387   -0.00138
 30 Cu    0.00959   -0.00214    0.01067
 31 Cu   -0.00247   -0.00898    0.01195
 32 Cu    0.02167   -0.00770   -0.00066
 33 Cu   -0.00896    0.00841    0.01146
 34 Cu   -0.02431    0.02262   -0.01102
 35 Cu    0.00311    0.00094   -0.00493
 36 Cu    0.00578    0.01109   -0.01794
 37 Cu   -0.00354    0.01636   -0.01193
 38 Cu   -0.00312    0.00730    0.00738
 39 Cu   -0.00016    0.02095   -0.00657
 40 Cu   -0.01971   -0.00564    0.02859
 41 Cu    0.00911   -0.01215    0.01418
 42 Cu   -0.00432   -0.00212    0.00492
 43 Cu   -0.01366    0.00301    0.01396
 44 Cu   -0.01381    0.03720   -0.01285
 45 Cu   -0.00991   -0.00166   -0.00950
 46 Cu   -0.01715    0.01043   -0.01441
 47 Cu    0.02621   -0.02671   -0.01630
 48 Cu   -0.00383    0.00872   -0.00687
 49 Cu   -0.01768    0.00806   -0.00136
 50 Cu    0.00008   -0.00574    0.00124
 51 Cu    0.00205    0.01470    0.02814
 52 Cu    0.00362   -0.01542   -0.00287
 53 Cu   -0.01170   -0.00393   -0.01367
 54 Cl   -0.00900    0.02712    0.00542
 55 Cl    0.00200   -0.02084   -0.02548
 56 Cl    0.02093    0.00457    0.01083
 57 Cl    0.05416   -0.04403    0.04699
 58 Cl   -0.03423   -0.02294    0.07238
 59 Cl    0.06168   -0.04291   -0.05565
 60 Cl    0.00533   -0.08666    0.04272
 61 Cl   -0.04350    0.08850   -0.02081
 62 Cl   -0.00141    0.00478    0.00956
 63 Cl    0.02018   -0.13791    0.23143
 64 Cl    0.01886    0.00262    0.01536
 65 Cl    0.00402   -0.01685   -0.00616
 66 Cl   -0.00244    0.00483   -0.00534
 67 Cl   -0.03644    0.01704   -0.02435
 68 Cl   -0.00023    0.15195   -0.24768
 69 Cl   -0.00316    0.00407    0.01122
 70 Cl    0.02343    0.00245   -0.05988
 71 Cl   -0.08027    0.03652    0.05238

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.760925   -0.014679   10.039666    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.119641    2.233274    9.976781    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.189882   -0.025218   10.118241    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.498822    2.231598   10.043363    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.814164    2.993084   12.135933    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.520897    0.741115   12.154580    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.427947    2.990930   12.133994    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.123326    0.750528   12.152772    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.426248    1.484402   14.308905    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.725806    3.750736   14.298135    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.811649    1.478350   14.301042    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.121164    3.742641   14.294529    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.799014   -0.039155   16.455673    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.105330    2.229923   16.445767    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.182579   -0.036466   16.458751    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.489866    2.228318   16.415988    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.783230    2.985101   18.573025    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.492597    0.727081   18.580111    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.414787    2.975698   18.584248    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.117642    0.721902   18.599942    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.415052    1.466695   20.766083    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.710841    3.764112   20.700751    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.761639    1.437122   20.689637    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.112592    3.764611   20.706099    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.449402    4.534371   10.041077    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.800104    4.534958   10.033751    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.123902    5.254550   12.191210    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.731726    5.260808   12.135006    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.039687    6.018232   14.270756    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.428160    6.019831   14.300361    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.411744    4.505394   16.450093    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.803622    4.501186   16.424886    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.083959    5.235798   18.599279    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.732774    5.232065   18.589996    ( 0.0000,  0.0000,  0.0000)
  34 Cu     7.993766    6.006382   20.689579    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.410992    5.987416   20.664585    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.467121   -0.019112   10.021194    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.741826    2.225461   10.042275    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.046826    3.004494   12.186134    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.715696    0.740575   12.151045    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.043638    1.472188   14.282930    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.355566    3.753827   14.291582    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.411316   -0.037140   16.429103    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.731947    2.227711   16.440894    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.040552    2.988921   18.560844    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.700154    0.714080   18.593593    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.062464    1.432172   20.649784    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.337418    3.738042   20.684767    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.047463    4.527115   10.049516    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.362575    5.263289   12.129702    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.660596    6.023306   14.294422    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.029203    4.501076   16.417261    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.334620    5.246711   18.555822    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.669505    6.010799   20.696494    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.234685    2.364216   22.596241    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.147240    4.025391    8.126515    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.328045    5.414568   22.581059    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.370159   -0.055118    6.001822    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.950965    5.515355    3.135699    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.375162    1.432623   26.576650    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.034225    6.569007   23.923214    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.284293    1.333586    5.149142    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.789916    3.357234    4.118813    ( 0.0000,  0.0000,  0.0000)
  63 Cl     9.142761    2.579570   27.466301    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.749217    2.346591   22.599515    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.043145    3.050378    8.153541    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.081833    0.326195    8.124788    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.111276    5.189396   24.945575    ( 0.0000,  0.0000,  0.0000)
  68 Cl     9.048509    3.547922   25.704641    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.337656    2.184893    4.876889    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.389282    5.118602    5.030983    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.063920    0.650564   25.792437    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:21:22 -4738.214167  -2.44
iter:   2 21:22:11 -4738.239292  -3.19  -2.51
iter:   3 21:22:59 -4738.034449c -3.76  -2.53
iter:   4 21:24:01 -4737.994641c -4.36  -2.76
iter:   5 21:24:49 -4737.987046c -4.19  -3.03
iter:   6 21:25:38 -4737.983955c -4.40  -3.18
iter:   7 21:26:31 -4737.983461c -5.17  -3.31
iter:   8 21:27:18 -4737.979983c -4.94  -3.44
iter:   9 21:28:07 -4737.979897c -6.05  -3.83
iter:  10 21:29:07 -4737.980044c -5.78  -3.87
iter:  11 21:30:10 -4737.979935c -6.08  -3.84
iter:  12 21:31:08 -4737.979701c -6.11  -4.06c
iter:  13 21:31:56 -4737.979700c -6.76  -4.32c
iter:  14 21:32:45 -4737.979695c -7.33  -4.48c
iter:  15 21:33:33 -4737.979699c -7.09  -4.56c
iter:  16 21:34:22 -4737.979703c -7.67c -4.66c

Converged after 16 iterations.

Dipole moment: (20.315057, 0.360595, 0.029614) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +501.120648
Potential:     -531.461307
External:        +0.000000
XC:            -4706.762003
Entropy (-ST):   -0.536859
Local:           -0.608612
--------------------------
Free energy:   -4738.248132
Extrapolated:  -4737.979703

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.66131    1.38609
  0   359      1.72180    1.10435
  0   360      1.80409    0.70257
  0   361      1.95745    0.20921

  1   358      1.18347    1.99258
  1   359      1.25440    1.98497
  1   360      1.52367    1.79883
  1   361      1.76526    0.88789


Fermi level: 1.74275

No gap

Forces in eV/Ang:
  0 Cu    0.00473   -0.00426   -0.00142
  1 Cu    0.00141    0.00147    0.00799
  2 Cu    0.00153    0.00840    0.00339
  3 Cu    0.00409   -0.00137   -0.00435
  4 Cu   -0.00536   -0.00464   -0.00750
  5 Cu   -0.00342    0.00424   -0.00109
  6 Cu    0.00276   -0.00269    0.00012
  7 Cu   -0.00007   -0.00157   -0.00647
  8 Cu    0.00007   -0.00359   -0.00096
  9 Cu   -0.00112    0.00247    0.00563
 10 Cu   -0.00451    0.00064    0.00258
 11 Cu   -0.00036    0.00039    0.00000
 12 Cu    0.00523   -0.00198    0.00183
 13 Cu   -0.00320    0.00042   -0.00036
 14 Cu    0.00084   -0.00246    0.00834
 15 Cu   -0.00546   -0.00391    0.00986
 16 Cu    0.00179    0.00049    0.00127
 17 Cu    0.00345    0.00009   -0.00278
 18 Cu    0.00062   -0.00280   -0.00302
 19 Cu    0.00353   -0.00620   -0.00459
 20 Cu   -0.00306    0.00359   -0.00197
 21 Cu   -0.00154    0.00355    0.00475
 22 Cu   -0.00526    0.00244   -0.01302
 23 Cu    0.00440    0.01097   -0.00882
 24 Cu    0.00045    0.00161    0.00445
 25 Cu   -0.00705   -0.00053    0.00813
 26 Cu   -0.00537    0.00643    0.00101
 27 Cu   -0.00165    0.00225   -0.00573
 28 Cu    0.00199   -0.00218   -0.00117
 29 Cu   -0.00030    0.00174    0.00013
 30 Cu    0.00415    0.00006    0.00405
 31 Cu   -0.00392   -0.00178    0.00614
 32 Cu    0.00741   -0.00106   -0.00669
 33 Cu   -0.00102   -0.00043    0.00412
 34 Cu   -0.00072    0.00382    0.00476
 35 Cu    0.00499   -0.00030   -0.00481
 36 Cu    0.00269    0.00649   -0.00507
 37 Cu   -0.00258    0.00819   -0.00542
 38 Cu   -0.00516    0.00219    0.00090
 39 Cu   -0.00183    0.00354   -0.00253
 40 Cu   -0.00721   -0.00142    0.00677
 41 Cu    0.00085   -0.00386    0.00261
 42 Cu    0.00203   -0.00162    0.00376
 43 Cu   -0.00120    0.00271    0.00653
 44 Cu   -0.00480    0.01047    0.00145
 45 Cu   -0.00244    0.00186   -0.00861
 46 Cu   -0.00691    0.00292   -0.00501
 47 Cu    0.00412   -0.00649    0.00339
 48 Cu    0.00150    0.00496   -0.00177
 49 Cu   -0.00268    0.00321    0.00210
 50 Cu   -0.00245   -0.00259    0.00318
 51 Cu    0.00306    0.00254    0.00840
 52 Cu    0.00185   -0.00513   -0.00220
 53 Cu   -0.00472   -0.00151   -0.01178
 54 Cl   -0.00137    0.01419    0.01246
 55 Cl   -0.00025   -0.00410   -0.01045
 56 Cl    0.00145    0.00458   -0.00299
 57 Cl    0.00763   -0.04377   -0.02077
 58 Cl   -0.02065   -0.02258    0.03689
 59 Cl    0.01504   -0.00719   -0.01235
 60 Cl    0.01563   -0.01412    0.01648
 61 Cl   -0.01631    0.02277   -0.02188
 62 Cl    0.01342    0.00021   -0.00105
 63 Cl    0.01285   -0.03866    0.06879
 64 Cl   -0.00093    0.00302    0.01580
 65 Cl    0.01141   -0.01205   -0.00896
 66 Cl   -0.00115   -0.00110   -0.01420
 67 Cl    0.00118    0.00626    0.00237
 68 Cl    0.01532    0.05239   -0.05651
 69 Cl   -0.00498   -0.01884   -0.00006
 70 Cl    0.01848   -0.00735   -0.03106
 71 Cl    0.00645    0.02030    0.01450

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.738662   -0.014928   10.047638    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.101967    2.232438    9.969799    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.171137   -0.024136   10.117623    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.478459    2.235185   10.045643    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.804759    2.991166   12.135528    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.513473    0.734226   12.152577    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.414566    2.986033   12.141932    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.114960    0.747700   12.159451    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.419131    1.482265   14.316816    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.712907    3.745952   14.296528    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.807364    1.475395   14.297420    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.104209    3.740834   14.299838    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.797569   -0.041656   16.451958    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.104619    2.232064   16.450754    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.180213   -0.028701   16.451181    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.494234    2.232613   16.405308    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.770636    2.994446   18.572554    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.487875    0.728007   18.572236    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.405033    2.983831   18.589726    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.106464    0.728117   18.597976    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.408711    1.472732   20.767507    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.698786    3.764611   20.706108    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.758496    1.447886   20.688491    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.092629    3.778859   20.704687    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.435078    4.530611   10.058883    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.792772    4.538185   10.042471    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.119343    5.253237   12.198974    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.728810    5.255350   12.144976    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.031212    6.016229   14.274868    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.418088    6.017492   14.301909    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.403616    4.507681   16.448544    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.795536    4.508496   16.423741    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.071978    5.245922   18.595416    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.728189    5.229356   18.586131    ( 0.0000,  0.0000,  0.0000)
  34 Cu     7.989821    6.010168   20.686046    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.409329    5.991919   20.660046    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.446285   -0.025944   10.036343    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.722687    2.218209   10.048911    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.034727    2.997685   12.182492    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.705536    0.732479   12.156696    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.041378    1.473892   14.274791    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.343649    3.755756   14.284634    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.407677   -0.035350   16.434427    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.733060    2.230173   16.441578    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.037597    2.985270   18.563404    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.693197    0.721322   18.594780    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.062466    1.431536   20.645058    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.318203    3.749111   20.693997    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.034069    4.524586   10.054742    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.358646    5.256957   12.134911    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.651430    6.026014   14.297455    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.024433    4.496765   16.412612    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.324690    5.253095   18.557677    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.664533    6.021709   20.698264    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.291060    2.381218   22.598221    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.136796    4.052667    8.138100    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.325176    5.433839   22.578921    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.442749   -0.186523    6.024953    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.894175    5.355869    3.190775    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.498997    1.484902   26.562028    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.142193    6.681548   23.798004    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.292213    1.245694    5.138245    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.773221    3.297217    4.163563    ( 0.0000,  0.0000,  0.0000)
  63 Cl     9.238039    2.555815   27.372404    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.773486    2.364455   22.590898    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.019831    3.047891    8.156978    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.067709    0.348629    8.139782    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.141488    5.272178   24.877640    ( 0.0000,  0.0000,  0.0000)
  68 Cl     9.125863    3.622667   25.678479    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.360958    2.062118    4.904367    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.474317    5.073953    5.156810    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.170361    0.732318   25.692857    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:35:38 -4738.600644  -1.69
iter:   2 21:36:26 -4738.532882  -2.78  -2.28
iter:   3 21:37:14 -4738.573403c -3.11  -2.32
iter:   4 21:38:08 -4738.007820  -3.10  -2.28
iter:   5 21:38:56 -4737.985614  -3.92  -2.74
iter:   6 21:39:49 -4737.984199c -3.77  -2.85
iter:   7 21:40:44 -4737.974209c -4.38  -2.95
iter:   8 21:41:34 -4737.959760c -4.28  -3.13
iter:   9 21:42:22 -4737.959645c -5.40  -3.43
iter:  10 21:43:10 -4737.963491c -4.83  -3.46
iter:  11 21:43:59 -4737.959700c -5.00  -3.37
iter:  12 21:45:11 -4737.958077c -5.94  -3.65
iter:  13 21:46:10 -4737.957870c -6.06  -3.97
iter:  14 21:47:09 -4737.957933c -6.23  -4.10c
iter:  15 21:47:59 -4737.957903c -6.90  -4.16c
iter:  16 21:48:48 -4737.957876c -6.92  -4.29c
iter:  17 21:49:48 -4737.957869c -7.63c -4.51c

Converged after 17 iterations.

Dipole moment: (18.510490, 4.716261, 0.059786) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +502.377527
Potential:     -532.475553
External:        +0.000000
XC:            -4707.001425
Entropy (-ST):   -0.537635
Local:           -0.589601
--------------------------
Free energy:   -4738.226686
Extrapolated:  -4737.957869

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.65550    1.38363
  0   359      1.71591    1.10190
  0   360      1.79994    0.69239
  0   361      1.94791    0.21521

  1   358      1.17934    1.99241
  1   359      1.25196    1.98437
  1   360      1.51726    1.79888
  1   361      1.76256    0.86974


Fermi level: 1.73636

No gap

Forces in eV/Ang:
  0 Cu    0.03595   -0.01463   -0.01360
  1 Cu    0.00455   -0.01007    0.04106
  2 Cu    0.01576    0.00258    0.01232
  3 Cu    0.02936   -0.01576   -0.01378
  4 Cu   -0.00622   -0.02273   -0.01470
  5 Cu   -0.01444    0.02342    0.00934
  6 Cu    0.00536   -0.01175   -0.01475
  7 Cu   -0.00362   -0.00186   -0.02252
  8 Cu    0.00229    0.00332   -0.01121
  9 Cu    0.00776    0.01113    0.02279
 10 Cu   -0.01273    0.00668    0.01711
 11 Cu    0.02635   -0.00209   -0.00716
 12 Cu   -0.00270    0.01040    0.01049
 13 Cu   -0.01830    0.00500   -0.00716
 14 Cu   -0.00683   -0.01160    0.03424
 15 Cu   -0.02841   -0.01340    0.04403
 16 Cu    0.01439   -0.00963    0.00360
 17 Cu    0.01484    0.00588    0.00347
 18 Cu    0.00871   -0.01317   -0.02115
 19 Cu    0.01487   -0.01092    0.00291
 20 Cu   -0.00638    0.01175   -0.01878
 21 Cu    0.00117    0.00817   -0.01503
 22 Cu   -0.00982   -0.00441   -0.02995
 23 Cu    0.05421    0.00233   -0.03135
 24 Cu    0.02662    0.00803   -0.00622
 25 Cu   -0.04523   -0.01961    0.00422
 26 Cu   -0.01564    0.00583   -0.00715
 27 Cu   -0.01171    0.01302   -0.02830
 28 Cu    0.01021   -0.00099   -0.00112
 29 Cu    0.01515    0.00561    0.00231
 30 Cu    0.01200   -0.00645    0.01573
 31 Cu    0.00262   -0.01756    0.01380
 32 Cu    0.03123   -0.01159   -0.00303
 33 Cu   -0.00907    0.00992    0.01654
 34 Cu   -0.03045    0.02500   -0.00640
 35 Cu    0.00697    0.00168    0.00109
 36 Cu    0.00959    0.02075   -0.02815
 37 Cu   -0.00379    0.02495   -0.01518
 38 Cu   -0.00347    0.01034    0.01402
 39 Cu   -0.00031    0.02838   -0.00649
 40 Cu   -0.02487   -0.00646    0.03947
 41 Cu    0.00981   -0.01735    0.02595
 42 Cu   -0.00430    0.00049   -0.00087
 43 Cu   -0.01896    0.00530    0.01340
 44 Cu   -0.01986    0.04512   -0.02077
 45 Cu   -0.01387    0.00076   -0.01586
 46 Cu   -0.02710    0.01852   -0.01708
 47 Cu    0.03346   -0.03410   -0.02116
 48 Cu   -0.00458    0.00892   -0.00680
 49 Cu   -0.02943    0.01120   -0.00307
 50 Cu    0.00100   -0.01032    0.00436
 51 Cu   -0.00025    0.01627    0.03447
 52 Cu    0.00457   -0.02046   -0.00970
 53 Cu   -0.01210   -0.00585   -0.02914
 54 Cl   -0.02664    0.05524    0.01945
 55 Cl    0.00568   -0.03395   -0.03801
 56 Cl    0.01792    0.01256    0.03056
 57 Cl    0.03690   -0.00672    0.00144
 58 Cl   -0.06557   -0.03538    0.25928
 59 Cl    0.11390   -0.07541   -0.09024
 60 Cl    0.01070   -0.13101    0.09471
 61 Cl   -0.01148    0.04993   -0.02999
 62 Cl   -0.04086   -0.03406    0.00026
 63 Cl    0.00709   -0.09613    0.17310
 64 Cl    0.03487   -0.00150    0.03612
 65 Cl    0.01282   -0.02483   -0.00445
 66 Cl   -0.00299    0.00461   -0.01634
 67 Cl   -0.05958    0.05773   -0.03026
 68 Cl    0.00752    0.11038   -0.14436
 69 Cl    0.00852    0.03340   -0.02431
 70 Cl    0.04841    0.01124   -0.26747
 71 Cl   -0.11809    0.04198    0.10839

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.756973   -0.014724   10.041081    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.116503    2.233125    9.975542    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.186555   -0.025026   10.118131    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.495207    2.232235   10.043768    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.812495    2.992744   12.135861    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.519579    0.739892   12.154225    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.425572    2.990060   12.135403    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.121841    0.750026   12.153957    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.424985    1.484023   14.310309    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.723517    3.749887   14.297850    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.810889    1.477825   14.300399    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.118155    3.742320   14.295472    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.798757   -0.039599   16.455014    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.105204    2.230303   16.446652    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.182159   -0.035088   16.457407    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.490641    2.229080   16.414092    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.780994    2.986760   18.572941    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.491758    0.727245   18.578713    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.413056    2.977142   18.585221    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.115658    0.723005   18.599593    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.413927    1.467767   20.766336    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.708701    3.764200   20.701702    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.761081    1.439032   20.689434    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.109049    3.767140   20.705849    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.446860    4.533704   10.044237    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.798803    4.535531   10.035299    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.123092    5.254317   12.192588    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.731209    5.259839   12.136776    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.038183    6.017877   14.271486    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.426372    6.019416   14.300636    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.410302    4.505800   16.449818    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.802187    4.502483   16.424682    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.081832    5.237595   18.598593    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.731960    5.231584   18.589310    ( 0.0000,  0.0000,  0.0000)
  34 Cu     7.993066    6.007054   20.688952    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.410697    5.988215   20.663780    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.463422   -0.020325   10.023883    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.738429    2.224174   10.043453    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.044678    3.003285   12.185488    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.713893    0.739138   12.152048    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.043237    1.472490   14.281485    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.353451    3.754170   14.290349    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.410670   -0.036823   16.430048    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.732145    2.228148   16.441015    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.040027    2.988273   18.561298    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.698919    0.715366   18.593803    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.062465    1.432059   20.648945    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.334007    3.740007   20.686406    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.045085    4.526666   10.050444    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.361877    5.262165   12.130626    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.658969    6.023787   14.294960    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.028356    4.500311   16.416436    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.332857    5.247844   18.556151    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.668623    6.012736   20.696808    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.244692    2.367234   22.596592    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.145386    4.030233    8.128572    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.327536    5.417989   22.580679    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.383045   -0.078444    6.005928    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.940884    5.487045    3.145476    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.397144    1.441903   26.574055    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.053391    6.588984   23.900988    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.285699    1.317985    5.147208    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.786953    3.346580    4.126756    ( 0.0000,  0.0000,  0.0000)
  63 Cl     9.159674    2.575353   27.449633    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.753525    2.349762   22.597986    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.039006    3.049937    8.154151    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.079326    0.330177    8.127449    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.116639    5.204091   24.933516    ( 0.0000,  0.0000,  0.0000)
  68 Cl     9.062240    3.561190   25.699997    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.341792    2.163099    4.881766    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.404377    5.110676    5.053319    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.082815    0.665076   25.774760    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:51:09 -4738.385171  -1.86
iter:   2 21:51:57 -4738.230866  -3.04  -2.38
iter:   3 21:52:45 -4738.449104c -3.33  -2.51
iter:   4 21:53:33 -4738.121996c -3.19  -2.35
iter:   5 21:54:21 -4738.000170  -3.81  -2.59
iter:   6 21:55:10 -4737.994494c -3.97  -2.93
iter:   7 21:55:58 -4737.988389c -4.52  -3.05
iter:   8 21:56:47 -4737.980284c -4.56  -3.25
iter:   9 21:57:35 -4737.980061c -5.69  -3.51
iter:  10 21:58:25 -4737.982801c -5.00  -3.55
iter:  11 21:59:12 -4737.980095c -5.27  -3.47
iter:  12 22:00:00 -4737.979500c -6.23  -3.90
iter:  13 22:00:53 -4737.979286c -6.32  -4.05c
iter:  14 22:01:41 -4737.979286c -6.11  -4.17c
iter:  15 22:02:29 -4737.979227c -6.93  -4.21c
iter:  16 22:03:17 -4737.979211c -7.29  -4.38c
iter:  17 22:04:05 -4737.979213c -7.12  -4.55c
iter:  18 22:05:09 -4737.979215c -7.68c -4.70c

Converged after 18 iterations.

Dipole moment: (20.683301, 1.864901, 0.037050) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +501.431738
Potential:     -531.714400
External:        +0.000000
XC:            -4706.827842
Entropy (-ST):   -0.536924
Local:           -0.600249
--------------------------
Free energy:   -4738.247677
Extrapolated:  -4737.979215

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.66166    1.38574
  0   359      1.72218    1.10379
  0   360      1.80474    0.70082
  0   361      1.95723    0.21013

  1   358      1.18405    1.99256
  1   359      1.25536    1.98487
  1   360      1.52389    1.79893
  1   361      1.76619    0.88462


Fermi level: 1.74301

No gap

Forces in eV/Ang:
  0 Cu    0.00976   -0.00608   -0.00406
  1 Cu    0.00163   -0.00105    0.01243
  2 Cu    0.00394    0.00776    0.00280
  3 Cu    0.00779   -0.00437   -0.00754
  4 Cu   -0.00605   -0.00781   -0.00920
  5 Cu   -0.00567    0.00694   -0.00016
  6 Cu    0.00341   -0.00392   -0.00266
  7 Cu   -0.00100   -0.00250   -0.01106
  8 Cu   -0.00024   -0.00164   -0.00279
  9 Cu    0.00015    0.00400    0.00820
 10 Cu   -0.00550    0.00156    0.00502
 11 Cu    0.00487   -0.00049   -0.00067
 12 Cu    0.00360    0.00035    0.00216
 13 Cu   -0.00583    0.00133   -0.00237
 14 Cu    0.00010   -0.00365    0.01249
 15 Cu   -0.00903   -0.00578    0.01431
 16 Cu    0.00348   -0.00179    0.00114
 17 Cu    0.00517    0.00128   -0.00065
 18 Cu    0.00211   -0.00470   -0.00757
 19 Cu    0.00525   -0.00677   -0.00409
 20 Cu   -0.00292    0.00555   -0.00581
 21 Cu    0.00006    0.00282   -0.00010
 22 Cu   -0.00688    0.00252   -0.01702
 23 Cu    0.01206    0.00891   -0.01221
 24 Cu    0.00436    0.00322    0.00234
 25 Cu   -0.01393   -0.00363    0.00647
 26 Cu   -0.00638    0.00660   -0.00280
 27 Cu   -0.00346    0.00407   -0.00940
 28 Cu    0.00249   -0.00185   -0.00125
 29 Cu    0.00298    0.00203    0.00017
 30 Cu    0.00598   -0.00136    0.00505
 31 Cu   -0.00266   -0.00511    0.00610
 32 Cu    0.01188   -0.00220   -0.00605
 33 Cu   -0.00275    0.00152    0.00622
 34 Cu   -0.00482    0.00710    0.00109
 35 Cu    0.00343    0.00162   -0.00738
 36 Cu    0.00345    0.00882   -0.01029
 37 Cu   -0.00245    0.01019   -0.00836
 38 Cu   -0.00530    0.00360    0.00113
 39 Cu   -0.00151    0.00788   -0.00398
 40 Cu   -0.01023   -0.00136    0.01245
 41 Cu    0.00171   -0.00659    0.00620
 42 Cu    0.00041   -0.00035    0.00191
 43 Cu   -0.00491    0.00383    0.00700
 44 Cu   -0.00760    0.01600   -0.00305
 45 Cu   -0.00438    0.00216   -0.00945
 46 Cu   -0.01020    0.00555   -0.00762
 47 Cu    0.00874   -0.01141   -0.00086
 48 Cu    0.00057    0.00607   -0.00268
 49 Cu   -0.00841    0.00454    0.00078
 50 Cu   -0.00193   -0.00385    0.00324
 51 Cu    0.00148    0.00478    0.01168
 52 Cu    0.00164   -0.00729   -0.00429
 53 Cu   -0.00552   -0.00161   -0.01478
 54 Cl   -0.00096    0.02058    0.00348
 55 Cl    0.00011   -0.01095   -0.00590
 56 Cl    0.00776    0.00302   -0.00712
 57 Cl    0.01429   -0.02234    0.00689
 58 Cl   -0.02603   -0.01592    0.04268
 59 Cl    0.00822   -0.01982   -0.02320
 60 Cl    0.00350   -0.04004    0.01604
 61 Cl   -0.00996    0.04083    0.00223
 62 Cl    0.00935    0.01072    0.00999
 63 Cl    0.00709   -0.05126    0.07659
 64 Cl    0.00152    0.00628    0.00596
 65 Cl    0.01269   -0.02011   -0.00313
 66 Cl   -0.00132    0.00089   -0.00501
 67 Cl   -0.01435   -0.00523   -0.00497
 68 Cl    0.01087    0.06051   -0.07739
 69 Cl   -0.00656   -0.00769    0.01528
 70 Cl    0.01711   -0.00237   -0.02705
 71 Cl   -0.01778    0.01682    0.01786

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.759814   -0.014692   10.040063    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.118759    2.233232    9.976433    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.188947   -0.025164   10.118210    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.497806    2.231777   10.043477    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.813695    2.992989   12.135913    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.520526    0.740772   12.154480    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.427280    2.990685   12.134390    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.122909    0.750387   12.153105    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.425893    1.484296   14.309300    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.725163    3.750497   14.298055    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.811436    1.478203   14.300861    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.120318    3.742551   14.294794    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.798942   -0.039279   16.455488    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.105295    2.230030   16.446015    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.182461   -0.036079   16.458373    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.490084    2.228532   16.415455    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.782601    2.985568   18.573001    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.492361    0.727127   18.579718    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.414300    2.976104   18.584522    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.117084    0.722212   18.599844    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.414736    1.466996   20.766154    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.710240    3.764136   20.701018    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.761483    1.437659   20.689580    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.111596    3.765322   20.706029    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.448688    4.534184   10.041965    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.799739    4.535119   10.034186    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.123674    5.254485   12.191597    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.731581    5.260535   12.135503    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.039264    6.018132   14.270961    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.427658    6.019714   14.300438    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.411339    4.505508   16.450016    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.803219    4.501551   16.424829    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.083361    5.236303   18.599086    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.732545    5.231930   18.589803    ( 0.0000,  0.0000,  0.0000)
  34 Cu     7.993569    6.006570   20.689403    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.410909    5.987641   20.664359    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.466081   -0.019453   10.021949    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.740871    2.225100   10.042606    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.046222    3.004154   12.185952    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.715189    0.740171   12.151327    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.043525    1.472273   14.282524    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.354971    3.753923   14.291235    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.411134   -0.037051   16.429368    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.732003    2.227834   16.440928    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.040404    2.988739   18.560972    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.699807    0.714441   18.593652    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.062464    1.432140   20.649548    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.336459    3.738594   20.685228    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.046795    4.526989   10.049777    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.362379    5.262973   12.129962    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.660139    6.023441   14.294573    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.028965    4.500861   16.417029    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.334124    5.247030   18.555915    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.669257    6.011343   20.696583    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.237497    2.365064   22.596340    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.146719    4.026752    8.127093    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.327902    5.415530   22.580952    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.373781   -0.061674    6.002976    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.948132    5.507398    3.138447    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.381340    1.435231   26.575921    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.039612    6.574622   23.916967    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.284688    1.329201    5.148599    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.789083    3.354240    4.121045    ( 0.0000,  0.0000,  0.0000)
  63 Cl     9.147514    2.578385   27.461616    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.750428    2.347482   22.599085    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.041982    3.050254    8.153713    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.081129    0.327314    8.125536    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.112783    5.193526   24.942186    ( 0.0000,  0.0000,  0.0000)
  68 Cl     9.052368    3.551651   25.703336    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.338819    2.178768    4.878259    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.393525    5.116375    5.037260    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.069231    0.654642   25.787469    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:06:26 -4737.997674  -3.46
iter:   2 22:07:27 -4738.002972  -4.29  -3.06
iter:   3 22:08:19 -4737.986063c -4.80  -3.04
iter:   4 22:09:13 -4737.980342c -5.00  -3.26
iter:   5 22:10:14 -4737.980151c -5.66  -3.68
iter:   6 22:11:05 -4737.980117c -5.50  -3.77
iter:   7 22:11:54 -4737.979814c -6.18  -3.88
iter:   8 22:12:46 -4737.979689c -6.29  -4.13c
iter:   9 22:13:35 -4737.979702c -7.01  -4.35c
iter:  10 22:14:37 -4737.979781c -6.62  -4.39c
iter:  11 22:15:25 -4737.979726c -6.91  -4.33c
iter:  12 22:16:13 -4737.979705c -7.93c -4.58c

Converged after 12 iterations.

Dipole moment: (20.446596, 0.810108, 0.031697) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +501.176837
Potential:     -531.499123
External:        +0.000000
XC:            -4706.780213
Entropy (-ST):   -0.536858
Local:           -0.608776
--------------------------
Free energy:   -4738.248133
Extrapolated:  -4737.979705

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.66106    1.38607
  0   359      1.72158    1.10423
  0   360      1.80396    0.70202
  0   361      1.95709    0.20943

  1   358      1.18333    1.99257
  1   359      1.25432    1.98495
  1   360      1.52343    1.79881
  1   361      1.76521    0.88692


Fermi level: 1.74250

No gap

Forces in eV/Ang:
  0 Cu    0.00581   -0.00496   -0.00248
  1 Cu    0.00176    0.00065    0.00897
  2 Cu    0.00228    0.00827    0.00245
  3 Cu    0.00559   -0.00228   -0.00562
  4 Cu   -0.00542   -0.00574   -0.00849
  5 Cu   -0.00398    0.00515   -0.00120
  6 Cu    0.00302   -0.00308   -0.00133
  7 Cu   -0.00008   -0.00188   -0.00862
  8 Cu   -0.00018   -0.00274   -0.00092
  9 Cu   -0.00075    0.00280    0.00701
 10 Cu   -0.00467    0.00087    0.00388
 11 Cu    0.00129   -0.00012    0.00043
 12 Cu    0.00483   -0.00120    0.00265
 13 Cu   -0.00396    0.00073   -0.00013
 14 Cu    0.00083   -0.00257    0.01025
 15 Cu   -0.00639   -0.00445    0.01181
 16 Cu    0.00261   -0.00022   -0.00038
 17 Cu    0.00418    0.00054   -0.00359
 18 Cu    0.00096   -0.00328   -0.00551
 19 Cu    0.00404   -0.00612   -0.00586
 20 Cu   -0.00382    0.00448   -0.00304
 21 Cu   -0.00125    0.00391    0.00306
 22 Cu   -0.00557    0.00238   -0.01395
 23 Cu    0.00710    0.00987   -0.00965
 24 Cu    0.00187    0.00197    0.00357
 25 Cu   -0.00952   -0.00145    0.00690
 26 Cu   -0.00538    0.00629   -0.00089
 27 Cu   -0.00194    0.00261   -0.00723
 28 Cu    0.00193   -0.00194   -0.00058
 29 Cu    0.00088    0.00188    0.00075
 30 Cu    0.00488   -0.00049    0.00510
 31 Cu   -0.00355   -0.00296    0.00683
 32 Cu    0.00896   -0.00169   -0.00787
 33 Cu   -0.00155   -0.00004    0.00375
 34 Cu   -0.00218    0.00483    0.00412
 35 Cu    0.00507   -0.00006   -0.00507
 36 Cu    0.00288    0.00719   -0.00715
 37 Cu   -0.00346    0.00848   -0.00628
 38 Cu   -0.00536    0.00257    0.00027
 39 Cu   -0.00194    0.00507   -0.00349
 40 Cu   -0.00805   -0.00105    0.00917
 41 Cu    0.00083   -0.00484    0.00438
 42 Cu    0.00133   -0.00105    0.00399
 43 Cu   -0.00228    0.00332    0.00736
 44 Cu   -0.00586    0.01218   -0.00129
 45 Cu   -0.00328    0.00231   -0.01020
 46 Cu   -0.00727    0.00410   -0.00538
 47 Cu    0.00507   -0.00801    0.00288
 48 Cu    0.00144    0.00586   -0.00237
 49 Cu   -0.00471    0.00373    0.00102
 50 Cu   -0.00234   -0.00285    0.00390
 51 Cu    0.00240    0.00311    0.00996
 52 Cu    0.00155   -0.00571   -0.00422
 53 Cu   -0.00528   -0.00171   -0.01271
 54 Cl    0.00251    0.01719    0.01847
 55 Cl   -0.00017   -0.00634   -0.00956
 56 Cl    0.00222    0.00264   -0.00034
 57 Cl    0.01898   -0.03179   -0.01563
 58 Cl   -0.02343   -0.01405    0.05122
 59 Cl    0.01571   -0.01986   -0.01778
 60 Cl   -0.00772   -0.02223    0.02184
 61 Cl   -0.00558    0.02328   -0.01312
 62 Cl    0.00194   -0.00008   -0.00399
 63 Cl    0.00425   -0.03069    0.05923
 64 Cl    0.00180    0.00469    0.01849
 65 Cl    0.01425   -0.01322   -0.00865
 66 Cl    0.00135   -0.00028   -0.01348
 67 Cl   -0.01531    0.00342    0.00154
 68 Cl    0.01086    0.04567   -0.05776
 69 Cl   -0.01672   -0.01183   -0.00166
 70 Cl    0.00686   -0.00584   -0.02614
 71 Cl    0.00963    0.00429    0.01813

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.760539   -0.014684   10.039804    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.119334    2.233259    9.976660    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.189557   -0.025199   10.118230    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.498469    2.231660   10.043403    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.814001    2.993051   12.135926    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.520768    0.740996   12.154545    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.427715    2.990845   12.134132    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.123181    0.750479   12.152888    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.426125    1.484365   14.309042    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.725583    3.750653   14.298107    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.811575    1.478299   14.300979    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.120870    3.742610   14.294621    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.798989   -0.039198   16.455609    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.105318    2.229960   16.445853    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.182538   -0.036332   16.458620    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.489942    2.228393   16.415803    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.783011    2.985264   18.573017    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.492515    0.727097   18.579975    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.414618    2.975839   18.584343    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.117448    0.722010   18.599908    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.414942    1.466800   20.766108    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.710632    3.764120   20.700844    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.761585    1.437308   20.689617    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.112246    3.764858   20.706075    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.449154    4.534306   10.041385    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.799977    4.535014   10.033902    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.123823    5.254527   12.191344    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.731676    5.260713   12.135179    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.039540    6.018197   14.270827    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.427985    6.019791   14.300388    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.411603    4.505434   16.450066    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.803482    4.501313   16.424866    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.083751    5.235973   18.599212    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.732695    5.232018   18.589929    ( 0.0000,  0.0000,  0.0000)
  34 Cu     7.993698    6.006447   20.689518    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.410963    5.987494   20.664507    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.466759   -0.019230   10.021456    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.741494    2.225336   10.042390    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.046616    3.004375   12.186071    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.715520    0.740434   12.151143    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.043599    1.472217   14.282789    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.355359    3.753861   14.291461    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.411253   -0.037109   16.429195    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.731967    2.227754   16.440906    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.040501    2.988858   18.560888    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.700034    0.714206   18.593613    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.062464    1.432161   20.649702    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.337084    3.738234   20.684927    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.047231    4.527071   10.049607    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.362507    5.263180   12.129792    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.660437    6.023353   14.294475    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.029120    4.501002   16.417180    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.334447    5.246822   18.555854    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.669419    6.010988   20.696525    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.235663    2.364511   22.596275    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.147058    4.025864    8.126716    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.327995    5.414902   22.581022    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.371418   -0.057397    6.002223    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.949980    5.512589    3.136654    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.377310    1.433530   26.576397    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.036098    6.570959   23.921042    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.284431    1.332062    5.148953    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.789627    3.356193    4.119589    ( 0.0000,  0.0000,  0.0000)
  63 Cl     9.144414    2.579158   27.464672    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.749638    2.346901   22.599366    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.042740    3.050335    8.153601    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.081588    0.326584    8.125048    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.111800    5.190832   24.944397    ( 0.0000,  0.0000,  0.0000)
  68 Cl     9.049851    3.549219   25.704187    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.338060    2.182764    4.877365    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.390757    5.117828    5.033165    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.065767    0.651982   25.790709    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:17:28 -4737.980412  -4.62
iter:   2 22:18:15 -4737.980218  -5.84  -3.79
iter:   3 22:19:02 -4737.980490c -6.01  -3.84
iter:   4 22:19:49 -4737.979879c -5.72  -3.73
iter:   5 22:20:39 -4737.979803c -6.87  -4.15c
iter:   6 22:21:26 -4737.979767c -5.84  -4.31c
iter:   7 22:22:17 -4737.979728c -7.22  -4.41c
iter:   8 22:23:09 -4737.979695c -6.62  -4.60c
iter:   9 22:23:56 -4737.979699c -7.45c -4.83c

Converged after 9 iterations.

Dipole moment: (20.363214, 0.519016, 0.031508) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +501.190320
Potential:     -531.516434
External:        +0.000000
XC:            -4706.775271
Entropy (-ST):   -0.536884
Local:           -0.609872
--------------------------
Free energy:   -4738.248141
Extrapolated:  -4737.979699

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.66233    1.38599
  0   359      1.72284    1.10417
  0   360      1.80514    0.70233
  0   361      1.95839    0.20934

  1   358      1.18451    1.99258
  1   359      1.25548    1.98496
  1   360      1.52464    1.79889
  1   361      1.76631    0.88765


Fermi level: 1.74375

No gap

Forces in eV/Ang:
  0 Cu    0.00468   -0.00491   -0.00191
  1 Cu    0.00147    0.00067    0.00821
  2 Cu    0.00207    0.00845    0.00201
  3 Cu    0.00391   -0.00196   -0.00509
  4 Cu   -0.00566   -0.00517   -0.00826
  5 Cu   -0.00379    0.00426   -0.00189
  6 Cu    0.00291   -0.00275   -0.00073
  7 Cu   -0.00001   -0.00227   -0.00850
  8 Cu   -0.00043   -0.00300   -0.00123
  9 Cu   -0.00117    0.00238    0.00573
 10 Cu   -0.00418    0.00067    0.00262
 11 Cu    0.00024   -0.00012    0.00034
 12 Cu    0.00502   -0.00160    0.00172
 13 Cu   -0.00344    0.00072   -0.00028
 14 Cu    0.00104   -0.00222    0.00890
 15 Cu   -0.00541   -0.00401    0.00974
 16 Cu    0.00193    0.00002   -0.00001
 17 Cu    0.00347    0.00015   -0.00279
 18 Cu    0.00065   -0.00294   -0.00460
 19 Cu    0.00360   -0.00589   -0.00535
 20 Cu   -0.00369    0.00422   -0.00362
 21 Cu   -0.00079    0.00279    0.00254
 22 Cu   -0.00552    0.00261   -0.01398
 23 Cu    0.00516    0.00993   -0.00971
 24 Cu    0.00095    0.00231    0.00411
 25 Cu   -0.00812   -0.00042    0.00729
 26 Cu   -0.00481    0.00646   -0.00119
 27 Cu   -0.00146    0.00226   -0.00651
 28 Cu    0.00168   -0.00189   -0.00118
 29 Cu    0.00029    0.00167    0.00002
 30 Cu    0.00451   -0.00029    0.00417
 31 Cu   -0.00383   -0.00237    0.00585
 32 Cu    0.00815   -0.00089   -0.00718
 33 Cu   -0.00148   -0.00032    0.00391
 34 Cu   -0.00067    0.00420    0.00312
 35 Cu    0.00429    0.00123   -0.00741
 36 Cu    0.00214    0.00641   -0.00601
 37 Cu   -0.00277    0.00802   -0.00578
 38 Cu   -0.00559    0.00240   -0.00099
 39 Cu   -0.00213    0.00406   -0.00357
 40 Cu   -0.00753   -0.00071    0.00757
 41 Cu    0.00045   -0.00427    0.00289
 42 Cu    0.00171   -0.00104    0.00340
 43 Cu   -0.00173    0.00324    0.00664
 44 Cu   -0.00539    0.01076    0.00016
 45 Cu   -0.00288    0.00233   -0.00901
 46 Cu   -0.00644    0.00307   -0.00496
 47 Cu    0.00344   -0.00703    0.00257
 48 Cu    0.00127    0.00552   -0.00207
 49 Cu   -0.00420    0.00352    0.00113
 50 Cu   -0.00263   -0.00252    0.00337
 51 Cu    0.00251    0.00254    0.00839
 52 Cu    0.00141   -0.00491   -0.00370
 53 Cu   -0.00471   -0.00090   -0.01259
 54 Cl    0.00652    0.01463    0.00998
 55 Cl   -0.00038   -0.00367   -0.00289
 56 Cl    0.00290    0.00269   -0.00769
 57 Cl    0.01905   -0.02475   -0.00149
 58 Cl   -0.02362   -0.00811    0.04630
 59 Cl    0.00193   -0.02099   -0.01725
 60 Cl   -0.01532   -0.02121    0.01172
 61 Cl   -0.00022    0.02670    0.00473
 62 Cl    0.00298    0.01058    0.00609
 63 Cl   -0.00184   -0.02921    0.04788
 64 Cl   -0.00039    0.00434    0.00804
 65 Cl    0.01403   -0.01271   -0.00225
 66 Cl    0.00002   -0.00114   -0.00690
 67 Cl   -0.01619   -0.00617    0.00046
 68 Cl    0.00551    0.04208   -0.05844
 69 Cl   -0.01987   -0.00942    0.01309
 70 Cl    0.00504   -0.00048   -0.00726
 71 Cl    0.00809   -0.00130    0.00875

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.760769   -0.014681   10.039721    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.119517    2.233268    9.976732    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.189751   -0.025210   10.118236    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.498679    2.231623   10.043379    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.814098    2.993071   12.135930    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.520845    0.741067   12.154566    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.427853    2.990895   12.134050    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.123268    0.750508   12.152819    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.426198    1.484388   14.308960    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.725716    3.750702   14.298124    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.811619    1.478329   14.301016    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.121045    3.742629   14.294566    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.799004   -0.039172   16.455647    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.105325    2.229938   16.445802    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.182562   -0.036412   16.458698    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.489897    2.228348   16.415913    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.783141    2.985167   18.573022    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.492563    0.727087   18.580056    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.414719    2.975755   18.584287    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.117564    0.721946   18.599928    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.415008    1.466738   20.766093    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.710756    3.764115   20.700788    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.761617    1.437197   20.689629    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.112452    3.764711   20.706089    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.449302    4.534345   10.041201    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.800053    4.534981   10.033812    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.123870    5.254541   12.191264    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.731706    5.260770   12.135076    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.039628    6.018218   14.270784    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.428089    6.019815   14.300372    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.411687    4.505410   16.450082    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.803565    4.501237   16.424878    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.083875    5.235869   18.599251    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.732742    5.232046   18.589969    ( 0.0000,  0.0000,  0.0000)
  34 Cu     7.993738    6.006408   20.689554    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.410980    5.987448   20.664554    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.466975   -0.019160   10.021300    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.741692    2.225411   10.042321    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.046741    3.004446   12.186108    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.715625    0.740518   12.151084    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.043622    1.472200   14.282873    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.355482    3.753841   14.291533    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.411290   -0.037128   16.429140    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.731955    2.227728   16.440899    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.040531    2.988895   18.560862    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.700106    0.714131   18.593601    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.062464    1.432168   20.649751    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.337283    3.738120   20.684832    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.047369    4.527098   10.049553    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.362547    5.263245   12.129738    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.660532    6.023325   14.294443    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.029169    4.501046   16.417228    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.334550    5.246756   18.555835    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.669470    6.010876   20.696507    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.235080    2.364335   22.596255    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.147166    4.025582    8.126596    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.328025    5.414703   22.581044    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.370668   -0.056040    6.001984    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.950567    5.514237    3.136085    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.376030    1.432990   26.576548    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.034982    6.569796   23.922336    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.284349    1.332970    5.149066    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.789799    3.356813    4.119126    ( 0.0000,  0.0000,  0.0000)
  63 Cl     9.143429    2.579403   27.465642    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.749388    2.346716   22.599455    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.042981    3.050360    8.153566    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.081734    0.326352    8.124893    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.111488    5.189977   24.945099    ( 0.0000,  0.0000,  0.0000)
  68 Cl     9.049052    3.548446   25.704458    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.337819    2.184032    4.877081    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.389878    5.118289    5.031865    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.064667    0.651137   25.791738    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:25:11 -4737.981488  -5.42
iter:   2 22:25:58 -4737.982980  -5.24  -3.65
iter:   3 22:26:46 -4737.979733c -5.89  -3.55
iter:   4 22:27:33 -4737.979709c -6.73  -4.39c
iter:   5 22:28:20 -4737.979709c -7.42c -4.65c

Converged after 5 iterations.

Dipole moment: (20.333934, 0.424055, 0.032580) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +501.212097
Potential:     -531.538211
External:        +0.000000
XC:            -4706.775076
Entropy (-ST):   -0.536869
Local:           -0.610085
--------------------------
Free energy:   -4738.248144
Extrapolated:  -4737.979709

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.66169    1.38598
  0   359      1.72221    1.10414
  0   360      1.80452    0.70226
  0   361      1.95778    0.20928

  1   358      1.18386    1.99258
  1   359      1.25474    1.98498
  1   360      1.52401    1.79888
  1   361      1.76561    0.88795


Fermi level: 1.74311

No gap

Forces in eV/Ang:
  0 Cu    0.00438   -0.00524   -0.00150
  1 Cu    0.00096    0.00146    0.00787
  2 Cu    0.00040    0.00840    0.00205
  3 Cu    0.00364   -0.00116   -0.00506
  4 Cu   -0.00603   -0.00397   -0.00850
  5 Cu   -0.00434    0.00372   -0.00184
  6 Cu    0.00234   -0.00292   -0.00091
  7 Cu    0.00040   -0.00284   -0.00863
  8 Cu   -0.00007   -0.00440   -0.00137
  9 Cu   -0.00093    0.00244    0.00493
 10 Cu   -0.00446    0.00051    0.00215
 11 Cu   -0.00134    0.00097    0.00022
 12 Cu    0.00507   -0.00191    0.00159
 13 Cu   -0.00363    0.00052   -0.00003
 14 Cu    0.00028   -0.00224    0.00846
 15 Cu   -0.00516   -0.00363    0.00905
 16 Cu    0.00079    0.00117   -0.00005
 17 Cu    0.00273    0.00023   -0.00306
 18 Cu    0.00022   -0.00291   -0.00434
 19 Cu    0.00393   -0.00647   -0.00583
 20 Cu   -0.00300    0.00404   -0.00378
 21 Cu   -0.00117    0.00199    0.00260
 22 Cu   -0.00491    0.00346   -0.01496
 23 Cu    0.00355    0.01018   -0.01052
 24 Cu    0.00036    0.00181    0.00426
 25 Cu   -0.00800   -0.00001    0.00777
 26 Cu   -0.00620    0.00697   -0.00113
 27 Cu   -0.00104    0.00235   -0.00598
 28 Cu    0.00252   -0.00220   -0.00116
 29 Cu   -0.00094    0.00185   -0.00027
 30 Cu    0.00378    0.00066    0.00381
 31 Cu   -0.00481   -0.00094    0.00563
 32 Cu    0.00641   -0.00019   -0.00759
 33 Cu   -0.00083   -0.00025    0.00374
 34 Cu    0.00076    0.00377    0.00224
 35 Cu    0.00429    0.00089   -0.01005
 36 Cu    0.00252    0.00532   -0.00551
 37 Cu   -0.00302    0.00743   -0.00602
 38 Cu   -0.00526    0.00220   -0.00138
 39 Cu   -0.00218    0.00247   -0.00314
 40 Cu   -0.00750   -0.00139    0.00682
 41 Cu    0.00063   -0.00300    0.00198
 42 Cu    0.00266   -0.00205    0.00326
 43 Cu   -0.00098    0.00221    0.00653
 44 Cu   -0.00439    0.01043   -0.00020
 45 Cu   -0.00298    0.00135   -0.00929
 46 Cu   -0.00759    0.00316   -0.00627
 47 Cu    0.00375   -0.00551    0.00154
 48 Cu    0.00148    0.00594   -0.00233
 49 Cu   -0.00314    0.00353    0.00200
 50 Cu   -0.00306   -0.00259    0.00294
 51 Cu    0.00369    0.00284    0.00785
 52 Cu    0.00182   -0.00442   -0.00432
 53 Cu   -0.00597   -0.00100   -0.01397
 54 Cl    0.00196    0.01492    0.00869
 55 Cl   -0.00224   -0.00517   -0.00287
 56 Cl    0.00149    0.00342   -0.00797
 57 Cl   -0.00013   -0.03132   -0.01376
 58 Cl   -0.02226   -0.02278    0.01856
 59 Cl   -0.00389   -0.00388   -0.00300
 60 Cl    0.01314   -0.02215    0.01596
 61 Cl   -0.01294    0.02856   -0.01398
 62 Cl    0.01548    0.01084   -0.00354
 63 Cl    0.01358   -0.04127    0.05995
 64 Cl   -0.00330    0.00529    0.01111
 65 Cl    0.01161   -0.01316   -0.00202
 66 Cl   -0.00044   -0.00284   -0.00751
 67 Cl   -0.00071   -0.00949    0.00884
 68 Cl    0.01710    0.04477   -0.03897
 69 Cl   -0.00049   -0.01473   -0.00018
 70 Cl    0.02424   -0.00156   -0.03093
 71 Cl   -0.00323    0.02129    0.01514

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.760649   -0.014683   10.039764    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.119422    2.233264    9.976695    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.189650   -0.025205   10.118233    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.498570    2.231642   10.043392    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.814048    2.993061   12.135928    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.520805    0.741030   12.154555    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.427782    2.990869   12.134093    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.123223    0.750493   12.152854    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.426160    1.484376   14.309003    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.725647    3.750677   14.298115    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.811597    1.478314   14.300997    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.120955    3.742619   14.294595    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.798996   -0.039186   16.455628    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.105322    2.229950   16.445828    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.182549   -0.036370   16.458657    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.489920    2.228371   16.415856    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.783074    2.985217   18.573019    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.492538    0.727092   18.580014    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.414666    2.975798   18.584316    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.117504    0.721979   18.599918    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.414974    1.466770   20.766101    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.710692    3.764118   20.700817    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.761601    1.437255   20.689623    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.112345    3.764787   20.706082    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.449225    4.534325   10.041297    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.800014    4.534998   10.033858    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.123845    5.254534   12.191306    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.731690    5.260740   12.135129    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.039582    6.018207   14.270807    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.428035    6.019802   14.300380    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.411644    4.505423   16.450074    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.803522    4.501276   16.424871    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.083811    5.235923   18.599231    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.732717    5.232031   18.589949    ( 0.0000,  0.0000,  0.0000)
  34 Cu     7.993717    6.006428   20.689536    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.410971    5.987472   20.664529    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.466863   -0.019196   10.021381    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.741590    2.225372   10.042357    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.046676    3.004409   12.186089    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.715571    0.740475   12.151115    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.043610    1.472209   14.282829    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.355419    3.753851   14.291496    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.411271   -0.037118   16.429169    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.731961    2.227742   16.440902    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.040515    2.988876   18.560876    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.700068    0.714170   18.593607    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.062464    1.432164   20.649725    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.337180    3.738179   20.684881    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.047297    4.527084   10.049581    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.362526    5.263211   12.129766    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.660483    6.023340   14.294459    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.029144    4.501023   16.417203    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.334497    5.246790   18.555845    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.669444    6.010934   20.696516    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.235382    2.364426   22.596265    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.147110    4.025728    8.126658    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.328009    5.414807   22.581032    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.371057   -0.056743    6.002108    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.950263    5.513383    3.136380    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.376693    1.433270   26.576469    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.035560    6.570399   23.921666    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.284391    1.332499    5.149008    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.789710    3.356492    4.119366    ( 0.0000,  0.0000,  0.0000)
  63 Cl     9.143939    2.579276   27.465140    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.749517    2.346812   22.599409    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.042856    3.050347    8.153584    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.081659    0.326472    8.124973    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.111649    5.190420   24.944735    ( 0.0000,  0.0000,  0.0000)
  68 Cl     9.049466    3.548846   25.704318    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.337944    2.183375    4.877228    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.390334    5.118050    5.032539    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.065237    0.651575   25.791205    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:29:34 -4737.985344  -5.21
iter:   2 22:30:20 -4737.989665  -4.75  -3.45
iter:   3 22:31:08 -4737.979785c -5.40  -3.33
iter:   4 22:33:11 -4737.979710c -6.32  -4.37c
iter:   5 22:33:59 -4737.979713c -7.01  -4.65c
iter:   6 22:34:47 -4737.979696c -7.59c -4.72c

Converged after 6 iterations.

Dipole moment: (20.350041, 0.474102, 0.030358) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +501.216527
Potential:     -531.540261
External:        +0.000000
XC:            -4706.777486
Entropy (-ST):   -0.536887
Local:           -0.610033
--------------------------
Free energy:   -4738.248139
Extrapolated:  -4737.979696

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.66220    1.38600
  0   359      1.72270    1.10420
  0   360      1.80499    0.70242
  0   361      1.95827    0.20931

  1   358      1.18436    1.99258
  1   359      1.25534    1.98496
  1   360      1.52451    1.79889
  1   361      1.76616    0.88777


Fermi level: 1.74362

No gap

Forces in eV/Ang:
  0 Cu    0.00595   -0.00485   -0.00136
  1 Cu    0.00209    0.00103    0.00903
  2 Cu    0.00262    0.00837    0.00362
  3 Cu    0.00422   -0.00166   -0.00400
  4 Cu   -0.00513   -0.00495   -0.00739
  5 Cu   -0.00329    0.00438   -0.00111
  6 Cu    0.00344   -0.00265   -0.00015
  7 Cu    0.00044   -0.00198   -0.00731
  8 Cu    0.00007   -0.00318   -0.00193
  9 Cu   -0.00061    0.00266    0.00529
 10 Cu   -0.00409    0.00070    0.00233
 11 Cu    0.00064    0.00013   -0.00053
 12 Cu    0.00522   -0.00162    0.00138
 13 Cu   -0.00332    0.00055   -0.00093
 14 Cu    0.00109   -0.00248    0.00856
 15 Cu   -0.00557   -0.00407    0.00972
 16 Cu    0.00246   -0.00030    0.00110
 17 Cu    0.00364   -0.00007   -0.00175
 18 Cu    0.00105   -0.00323   -0.00348
 19 Cu    0.00394   -0.00618   -0.00405
 20 Cu   -0.00344    0.00376   -0.00301
 21 Cu   -0.00056    0.00299    0.00333
 22 Cu   -0.00513    0.00211   -0.01327
 23 Cu    0.00594    0.00963   -0.00920
 24 Cu    0.00114    0.00217    0.00461
 25 Cu   -0.00727   -0.00062    0.00805
 26 Cu   -0.00474    0.00660   -0.00007
 27 Cu   -0.00115    0.00251   -0.00621
 28 Cu    0.00214   -0.00185   -0.00190
 29 Cu    0.00052    0.00186   -0.00042
 30 Cu    0.00476   -0.00026    0.00362
 31 Cu   -0.00359   -0.00246    0.00559
 32 Cu    0.00858   -0.00119   -0.00620
 33 Cu   -0.00125   -0.00021    0.00484
 34 Cu   -0.00054    0.00426    0.00402
 35 Cu    0.00479    0.00082   -0.00570
 36 Cu    0.00268    0.00663   -0.00516
 37 Cu   -0.00174    0.00859   -0.00524
 38 Cu   -0.00506    0.00265    0.00046
 39 Cu   -0.00166    0.00419   -0.00305
 40 Cu   -0.00730   -0.00095    0.00724
 41 Cu    0.00094   -0.00415    0.00258
 42 Cu    0.00197   -0.00140    0.00291
 43 Cu   -0.00144    0.00305    0.00611
 44 Cu   -0.00520    0.01068    0.00120
 45 Cu   -0.00247    0.00192   -0.00814
 46 Cu   -0.00643    0.00301   -0.00461
 47 Cu    0.00392   -0.00727    0.00278
 48 Cu    0.00171    0.00520   -0.00163
 49 Cu   -0.00354    0.00370    0.00161
 50 Cu   -0.00225   -0.00257    0.00259
 51 Cu    0.00293    0.00261    0.00802
 52 Cu    0.00196   -0.00510   -0.00245
 53 Cu   -0.00459   -0.00116   -0.01211
 54 Cl    0.00492    0.01429    0.00748
 55 Cl   -0.00090   -0.00426   -0.00495
 56 Cl    0.00275    0.00364   -0.01027
 57 Cl    0.01758   -0.02789   -0.00803
 58 Cl   -0.02104   -0.01073    0.04533
 59 Cl    0.00603   -0.01749   -0.01804
 60 Cl   -0.01112   -0.01947    0.01042
 61 Cl   -0.00396    0.02380   -0.00201
 62 Cl    0.00542    0.00550    0.00192
 63 Cl    0.00280   -0.02776    0.04927
 64 Cl   -0.00036    0.00411    0.00683
 65 Cl    0.01332   -0.01248   -0.00447
 66 Cl   -0.00022   -0.00158   -0.00936
 67 Cl   -0.01189   -0.00310   -0.00135
 68 Cl    0.00998    0.04213   -0.05763
 69 Cl   -0.01778   -0.01170    0.00788
 70 Cl    0.00511   -0.00550   -0.01429
 71 Cl    0.01091    0.00228    0.01071

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.760748   -0.014681   10.039729    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.119500    2.233267    9.976726    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.189733   -0.025209   10.118236    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.498660    2.231626   10.043381    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.814089    2.993069   12.135930    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.520838    0.741061   12.154564    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.427841    2.990891   12.134057    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.123260    0.750506   12.152825    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.426192    1.484386   14.308968    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.725704    3.750698   14.298122    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.811615    1.478327   14.301013    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.121029    3.742627   14.294571    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.799003   -0.039175   16.455644    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.105325    2.229940   16.445806    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.182560   -0.036405   16.458691    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.489901    2.228352   16.415903    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.783130    2.985176   18.573021    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.492559    0.727088   18.580048    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.414710    2.975762   18.584292    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.117553    0.721951   18.599927    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.415002    1.466743   20.766094    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.710745    3.764116   20.700793    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.761614    1.437207   20.689628    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.112434    3.764724   20.706088    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.449288    4.534341   10.041218    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.800046    4.534984   10.033820    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.123865    5.254540   12.191271    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.731703    5.260764   12.135085    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.039620    6.018216   14.270788    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.428080    6.019812   14.300373    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.411680    4.505412   16.450081    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.803558    4.501244   16.424877    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.083864    5.235878   18.599248    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.732738    5.232043   18.589966    ( 0.0000,  0.0000,  0.0000)
  34 Cu     7.993735    6.006412   20.689551    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.410979    5.987452   20.664549    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.466955   -0.019166   10.021314    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.741674    2.225404   10.042327    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.046730    3.004439   12.186105    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.715615    0.740510   12.151090    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.043620    1.472201   14.282865    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.355471    3.753842   14.291527    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.411287   -0.037126   16.429145    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.731956    2.227731   16.440899    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.040528    2.988892   18.560864    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.700099    0.714138   18.593602    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.062464    1.432167   20.649746    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.337265    3.738130   20.684840    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.047356    4.527095   10.049557    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.362544    5.263239   12.129743    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.660523    6.023328   14.294446    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.029165    4.501042   16.417224    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.334541    5.246762   18.555837    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.669466    6.010886   20.696508    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.235133    2.364351   22.596256    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.147157    4.025608    8.126607    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.328022    5.414721   22.581042    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.370736   -0.056163    6.002006    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.950514    5.514088    3.136137    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.376146    1.433039   26.576534    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.035084    6.569901   23.922219    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.284356    1.332888    5.149056    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.789784    3.356757    4.119168    ( 0.0000,  0.0000,  0.0000)
  63 Cl     9.143518    2.579381   27.465554    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.749410    2.346733   22.599447    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.042959    3.050358    8.153569    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.081721    0.326373    8.124907    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.111516    5.190054   24.945035    ( 0.0000,  0.0000,  0.0000)
  68 Cl     9.049124    3.548516   25.704433    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.337841    2.183917    4.877107    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.389958    5.118247    5.031983    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.064766    0.651214   25.791645    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:36:05 -4737.979902  -5.83
iter:   2 22:46:17 -4737.979816  -6.74  -4.24c
iter:   3 22:47:04 -4737.979746c -7.06  -4.37c
iter:   4 22:47:51 -4737.979704c -6.83  -4.45c
iter:   5 22:48:37 -4737.979698c -7.40  -4.81c
iter:   6 22:49:24 -4737.979696c -8.36c -5.02c

Converged after 6 iterations.

Dipole moment: (20.337567, 0.433357, 0.031270) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +501.208143
Potential:     -531.533821
External:        +0.000000
XC:            -4706.775451
Entropy (-ST):   -0.536880
Local:           -0.610126
--------------------------
Free energy:   -4738.248136
Extrapolated:  -4737.979696

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.66192    1.38597
  0   359      1.72241    1.10422
  0   360      1.80470    0.70239
  0   361      1.95800    0.20928

  1   358      1.18407    1.99258
  1   359      1.25502    1.98497
  1   360      1.52421    1.79890
  1   361      1.76585    0.88785


Fermi level: 1.74333

No gap

Forces in eV/Ang:
  0 Cu    0.00493   -0.00500   -0.00154
  1 Cu    0.00144    0.00124    0.00816
  2 Cu    0.00160    0.00853    0.00249
  3 Cu    0.00375   -0.00148   -0.00477
  4 Cu   -0.00546   -0.00486   -0.00817
  5 Cu   -0.00362    0.00402   -0.00175
  6 Cu    0.00288   -0.00271   -0.00055
  7 Cu    0.00005   -0.00215   -0.00812
  8 Cu   -0.00028   -0.00317   -0.00119
  9 Cu   -0.00119    0.00243    0.00550
 10 Cu   -0.00424    0.00056    0.00258
 11 Cu   -0.00000    0.00007    0.00028
 12 Cu    0.00509   -0.00177    0.00151
 13 Cu   -0.00334    0.00062   -0.00028
 14 Cu    0.00117   -0.00211    0.00858
 15 Cu   -0.00524   -0.00394    0.00941
 16 Cu    0.00171    0.00016    0.00023
 17 Cu    0.00338    0.00008   -0.00280
 18 Cu    0.00064   -0.00289   -0.00425
 19 Cu    0.00357   -0.00595   -0.00527
 20 Cu   -0.00328    0.00410   -0.00340
 21 Cu   -0.00107    0.00254    0.00290
 22 Cu   -0.00516    0.00280   -0.01421
 23 Cu    0.00471    0.00995   -0.00982
 24 Cu    0.00071    0.00185    0.00437
 25 Cu   -0.00742   -0.00047    0.00757
 26 Cu   -0.00486    0.00655   -0.00083
 27 Cu   -0.00130    0.00225   -0.00612
 28 Cu    0.00161   -0.00200   -0.00115
 29 Cu    0.00016    0.00166   -0.00002
 30 Cu    0.00450   -0.00013    0.00389
 31 Cu   -0.00394   -0.00218    0.00585
 32 Cu    0.00787   -0.00081   -0.00712
 33 Cu   -0.00125   -0.00041    0.00387
 34 Cu   -0.00021    0.00403    0.00311
 35 Cu    0.00468    0.00089   -0.00792
 36 Cu    0.00223    0.00612   -0.00560
 37 Cu   -0.00251    0.00811   -0.00577
 38 Cu   -0.00553    0.00230   -0.00068
 39 Cu   -0.00194    0.00376   -0.00338
 40 Cu   -0.00725   -0.00079    0.00715
 41 Cu    0.00044   -0.00406    0.00257
 42 Cu    0.00185   -0.00121    0.00339
 43 Cu   -0.00136    0.00315    0.00651
 44 Cu   -0.00506    0.01047    0.00026
 45 Cu   -0.00276    0.00219   -0.00889
 46 Cu   -0.00681    0.00309   -0.00537
 47 Cu    0.00359   -0.00655    0.00229
 48 Cu    0.00126    0.00545   -0.00221
 49 Cu   -0.00366    0.00341    0.00146
 50 Cu   -0.00261   -0.00245    0.00315
 51 Cu    0.00263    0.00241    0.00802
 52 Cu    0.00148   -0.00481   -0.00354
 53 Cu   -0.00509   -0.00090   -0.01278
 54 Cl    0.00350    0.01459    0.00869
 55 Cl   -0.00139   -0.00476   -0.00264
 56 Cl    0.00189    0.00350   -0.00794
 57 Cl    0.00725   -0.02878   -0.00956
 58 Cl   -0.02182   -0.01693    0.02935
 59 Cl   -0.00110   -0.01003   -0.00850
 60 Cl    0.00233   -0.02160    0.01413
 61 Cl   -0.00867    0.02733   -0.00696
 62 Cl    0.01127    0.00999   -0.00000
 63 Cl    0.00810   -0.03581    0.05542
 64 Cl   -0.00211    0.00464    0.00942
 65 Cl    0.01218   -0.01283   -0.00181
 66 Cl   -0.00072   -0.00230   -0.00709
 67 Cl   -0.00594   -0.00773    0.00544
 68 Cl    0.01320    0.04322   -0.04582
 69 Cl   -0.00795   -0.01288    0.00490
 70 Cl    0.01633   -0.00216   -0.02240
 71 Cl    0.00227    0.01261    0.01324

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.760768   -0.014681   10.039722    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.119516    2.233268    9.976732    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.189750   -0.025210   10.118236    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.498678    2.231623   10.043379    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.814098    2.993071   12.135930    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.520845    0.741067   12.154566    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.427853    2.990895   12.134050    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.123267    0.750508   12.152819    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.426198    1.484387   14.308961    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.725715    3.750702   14.298124    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.811619    1.478329   14.301016    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.121045    3.742629   14.294567    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.799004   -0.039172   16.455647    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.105325    2.229938   16.445802    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.182562   -0.036412   16.458697    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.489897    2.228348   16.415913    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.783141    2.985167   18.573022    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.492563    0.727087   18.580056    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.414718    2.975755   18.584287    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.117563    0.721946   18.599928    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.415008    1.466738   20.766093    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.710756    3.764115   20.700788    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.761617    1.437198   20.689629    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.112452    3.764711   20.706089    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.449301    4.534345   10.041202    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.800053    4.534981   10.033812    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.123870    5.254541   12.191264    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.731706    5.260769   12.135076    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.039627    6.018218   14.270785    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.428089    6.019815   14.300372    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.411687    4.505410   16.450082    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.803565    4.501237   16.424878    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.083874    5.235869   18.599251    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.732742    5.232046   18.589969    ( 0.0000,  0.0000,  0.0000)
  34 Cu     7.993738    6.006408   20.689554    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.410980    5.987448   20.664553    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.466974   -0.019160   10.021300    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.741691    2.225410   10.042321    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.046740    3.004446   12.186108    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.715625    0.740518   12.151085    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.043622    1.472200   14.282872    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.355482    3.753841   14.291533    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.411290   -0.037128   16.429140    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.731955    2.227729   16.440899    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.040531    2.988895   18.560862    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.700105    0.714131   18.593601    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.062464    1.432168   20.649750    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.337282    3.738120   20.684832    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.047369    4.527097   10.049553    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.362547    5.263245   12.129739    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.660532    6.023325   14.294443    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.029169    4.501046   16.417228    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.334550    5.246756   18.555835    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.669470    6.010876   20.696507    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.235082    2.364336   22.596255    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.147166    4.025583    8.126597    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.328025    5.414704   22.581044    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.370671   -0.056045    6.001985    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.950565    5.514231    3.136087    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.376035    1.432992   26.576547    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.034986    6.569800   23.922331    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.284349    1.332967    5.149066    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.789799    3.356811    4.119128    ( 0.0000,  0.0000,  0.0000)
  63 Cl     9.143433    2.579402   27.465639    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.749388    2.346717   22.599455    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.042980    3.050360    8.153566    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.081734    0.326353    8.124893    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.111489    5.189980   24.945096    ( 0.0000,  0.0000,  0.0000)
  68 Cl     9.049054    3.548449   25.704457    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.337820    2.184027    4.877082    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.389882    5.118287    5.031870    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.064671    0.651140   25.791735    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:50:39 -4737.980595  -5.97
iter:   2 22:51:26 -4737.981296  -5.56  -3.85
iter:   3 22:52:14 -4737.979722c -6.19  -3.74
iter:   4 22:53:02 -4737.979700c -6.91  -4.75c
iter:   5 22:53:49 -4737.979698c -7.89c -5.11c

Converged after 5 iterations.

Dipole moment: (20.335533, 0.425633, 0.030677) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +501.128849
Potential:     -531.462739
External:        +0.000000
XC:            -4706.767250
Entropy (-ST):   -0.536871
Local:           -0.610122
--------------------------
Free energy:   -4738.248133
Extrapolated:  -4737.979698

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.66179    1.38607
  0   359      1.72229    1.10426
  0   360      1.80458    0.70249
  0   361      1.95789    0.20928

  1   358      1.18398    1.99258
  1   359      1.25493    1.98496
  1   360      1.52412    1.79888
  1   361      1.76577    0.88774


Fermi level: 1.74322

No gap

Forces in eV/Ang:
  0 Cu    0.00503   -0.00486   -0.00214
  1 Cu    0.00167    0.00097    0.00779
  2 Cu    0.00222    0.00869    0.00171
  3 Cu    0.00412   -0.00179   -0.00524
  4 Cu   -0.00527   -0.00512   -0.00802
  5 Cu   -0.00325    0.00421   -0.00174
  6 Cu    0.00314   -0.00268   -0.00051
  7 Cu    0.00004   -0.00196   -0.00803
  8 Cu   -0.00025   -0.00298   -0.00094
  9 Cu   -0.00110    0.00237    0.00589
 10 Cu   -0.00408    0.00067    0.00284
 11 Cu    0.00031   -0.00013    0.00049
 12 Cu    0.00519   -0.00170    0.00183
 13 Cu   -0.00318    0.00065   -0.00023
 14 Cu    0.00123   -0.00219    0.00886
 15 Cu   -0.00529   -0.00398    0.00984
 16 Cu    0.00216   -0.00014    0.00016
 17 Cu    0.00360   -0.00003   -0.00279
 18 Cu    0.00079   -0.00289   -0.00438
 19 Cu    0.00353   -0.00589   -0.00530
 20 Cu   -0.00337    0.00397   -0.00293
 21 Cu   -0.00105    0.00314    0.00344
 22 Cu   -0.00554    0.00237   -0.01349
 23 Cu    0.00523    0.01009   -0.00907
 24 Cu    0.00120    0.00203    0.00377
 25 Cu   -0.00756   -0.00054    0.00700
 26 Cu   -0.00452    0.00646   -0.00070
 27 Cu   -0.00123    0.00233   -0.00634
 28 Cu    0.00169   -0.00187   -0.00108
 29 Cu    0.00038    0.00166    0.00026
 30 Cu    0.00462   -0.00039    0.00423
 31 Cu   -0.00366   -0.00243    0.00604
 32 Cu    0.00840   -0.00105   -0.00718
 33 Cu   -0.00141   -0.00040    0.00385
 34 Cu   -0.00083    0.00412    0.00390
 35 Cu    0.00479    0.00079   -0.00596
 36 Cu    0.00233    0.00643   -0.00617
 37 Cu   -0.00251    0.00819   -0.00617
 38 Cu   -0.00545    0.00238   -0.00047
 39 Cu   -0.00188    0.00413   -0.00341
 40 Cu   -0.00725   -0.00068    0.00760
 41 Cu    0.00057   -0.00425    0.00304
 42 Cu    0.00180   -0.00107    0.00362
 43 Cu   -0.00151    0.00325    0.00671
 44 Cu   -0.00524    0.01045    0.00028
 45 Cu   -0.00259    0.00233   -0.00905
 46 Cu   -0.00620    0.00289   -0.00466
 47 Cu    0.00359   -0.00723    0.00313
 48 Cu    0.00133    0.00560   -0.00255
 49 Cu   -0.00375    0.00347    0.00125
 50 Cu   -0.00250   -0.00245    0.00348
 51 Cu    0.00256    0.00237    0.00845
 52 Cu    0.00150   -0.00496   -0.00349
 53 Cu   -0.00434   -0.00093   -0.01196
 54 Cl    0.00484    0.01442    0.01083
 55 Cl   -0.00069   -0.00455   -0.00502
 56 Cl    0.00197    0.00290   -0.00607
 57 Cl    0.01288   -0.02835   -0.00844
 58 Cl   -0.02189   -0.01374    0.03886
 59 Cl    0.00307   -0.01444   -0.01446
 60 Cl   -0.00511   -0.02029    0.01236
 61 Cl   -0.00537    0.02503   -0.00341
 62 Cl    0.00754    0.00783    0.00173
 63 Cl    0.00468   -0.03096    0.05004
 64 Cl   -0.00139    0.00483    0.01039
 65 Cl    0.01298   -0.01281   -0.00433
 66 Cl   -0.00058   -0.00181   -0.00888
 67 Cl   -0.00965   -0.00513    0.00145
 68 Cl    0.01111    0.04266   -0.05309
 69 Cl   -0.01380   -0.01258    0.00728
 70 Cl    0.01025   -0.00362   -0.01632
 71 Cl    0.00770    0.00654    0.01041

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.760769   -0.014681   10.039721    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.119517    2.233268    9.976732    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.189751   -0.025210   10.118236    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.498679    2.231623   10.043379    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.814098    2.993071   12.135930    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.520845    0.741067   12.154566    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.427853    2.990895   12.134050    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.123268    0.750508   12.152819    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.426198    1.484388   14.308960    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.725716    3.750702   14.298124    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.811619    1.478329   14.301016    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.121045    3.742629   14.294566    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.799004   -0.039172   16.455647    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.105325    2.229938   16.445802    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.182562   -0.036412   16.458698    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.489897    2.228348   16.415913    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.783141    2.985167   18.573022    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.492563    0.727087   18.580056    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.414719    2.975755   18.584287    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.117564    0.721946   18.599928    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.415008    1.466738   20.766093    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.710756    3.764115   20.700788    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.761617    1.437197   20.689629    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.112452    3.764711   20.706089    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.449302    4.534345   10.041201    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.800053    4.534981   10.033812    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.123870    5.254541   12.191264    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.731706    5.260770   12.135076    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.039628    6.018218   14.270784    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.428089    6.019815   14.300372    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.411687    4.505410   16.450082    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.803565    4.501237   16.424878    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.083875    5.235869   18.599251    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.732742    5.232046   18.589969    ( 0.0000,  0.0000,  0.0000)
  34 Cu     7.993738    6.006408   20.689554    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.410980    5.987448   20.664554    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.466975   -0.019160   10.021300    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.741692    2.225411   10.042321    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.046741    3.004446   12.186108    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.715625    0.740518   12.151084    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.043622    1.472200   14.282873    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.355482    3.753841   14.291533    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.411290   -0.037128   16.429140    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.731955    2.227728   16.440899    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.040531    2.988895   18.560862    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.700106    0.714131   18.593601    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.062464    1.432168   20.649751    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.337283    3.738120   20.684832    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.047369    4.527098   10.049553    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.362547    5.263245   12.129738    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.660532    6.023325   14.294443    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.029169    4.501046   16.417228    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.334550    5.246756   18.555835    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.669470    6.010876   20.696507    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.235080    2.364335   22.596255    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.147166    4.025582    8.126596    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.328025    5.414703   22.581044    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.370668   -0.056040    6.001984    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.950567    5.514237    3.136085    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.376030    1.432990   26.576548    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.034982    6.569796   23.922336    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.284349    1.332970    5.149066    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.789799    3.356813    4.119126    ( 0.0000,  0.0000,  0.0000)
  63 Cl     9.143429    2.579403   27.465642    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.749388    2.346716   22.599455    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.042981    3.050360    8.153566    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.081734    0.326352    8.124893    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.111488    5.189977   24.945099    ( 0.0000,  0.0000,  0.0000)
  68 Cl     9.049052    3.548446   25.704458    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.337819    2.184032    4.877081    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.389878    5.118289    5.031865    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.064667    0.651137   25.791738    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:55:04 -4737.979798  -6.66
iter:   2 22:55:52 -4737.979890  -6.48  -4.32c
iter:   3 22:56:40 -4737.979691c -7.10  -4.18c
iter:   4 22:57:27 -4737.979693c -7.55c -5.10c

Converged after 4 iterations.

Dipole moment: (20.335960, 0.425625, 0.030595) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +501.165985
Potential:     -531.495986
External:        +0.000000
XC:            -4706.771141
Entropy (-ST):   -0.536879
Local:           -0.610111
--------------------------
Free energy:   -4738.248133
Extrapolated:  -4737.979693

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.66171    1.38602
  0   359      1.72220    1.10426
  0   360      1.80448    0.70253
  0   361      1.95780    0.20927

  1   358      1.18387    1.99258
  1   359      1.25485    1.98496
  1   360      1.52403    1.79888
  1   361      1.76566    0.88780


Fermi level: 1.74313

No gap

Forces in eV/Ang:
  0 Cu    0.00539   -0.00454   -0.00182
  1 Cu    0.00171    0.00081    0.00789
  2 Cu    0.00253    0.00901    0.00214
  3 Cu    0.00414   -0.00191   -0.00510
  4 Cu   -0.00505   -0.00564   -0.00787
  5 Cu   -0.00289    0.00435   -0.00170
  6 Cu    0.00325   -0.00272   -0.00021
  7 Cu   -0.00024   -0.00162   -0.00795
  8 Cu   -0.00047   -0.00231   -0.00095
  9 Cu   -0.00143    0.00221    0.00599
 10 Cu   -0.00384    0.00075    0.00280
 11 Cu    0.00087   -0.00068    0.00055
 12 Cu    0.00520   -0.00164    0.00174
 13 Cu   -0.00293    0.00075   -0.00050
 14 Cu    0.00162   -0.00205    0.00875
 15 Cu   -0.00522   -0.00409    0.00978
 16 Cu    0.00244   -0.00053    0.00040
 17 Cu    0.00388   -0.00001   -0.00265
 18 Cu    0.00090   -0.00278   -0.00438
 19 Cu    0.00327   -0.00558   -0.00517
 20 Cu   -0.00350    0.00443   -0.00321
 21 Cu   -0.00112    0.00299    0.00315
 22 Cu   -0.00538    0.00268   -0.01390
 23 Cu    0.00533    0.00967   -0.00918
 24 Cu    0.00126    0.00175    0.00408
 25 Cu   -0.00730   -0.00095    0.00708
 26 Cu   -0.00393    0.00621   -0.00056
 27 Cu   -0.00133    0.00227   -0.00622
 28 Cu    0.00122   -0.00174   -0.00117
 29 Cu    0.00084    0.00147    0.00022
 30 Cu    0.00493   -0.00086    0.00413
 31 Cu   -0.00327   -0.00301    0.00591
 32 Cu    0.00899   -0.00133   -0.00698
 33 Cu   -0.00162   -0.00057    0.00397
 34 Cu   -0.00095    0.00397    0.00368
 35 Cu    0.00504    0.00054   -0.00660
 36 Cu    0.00182    0.00691   -0.00610
 37 Cu   -0.00249    0.00838   -0.00597
 38 Cu   -0.00570    0.00230   -0.00025
 39 Cu   -0.00192    0.00475   -0.00339
 40 Cu   -0.00722   -0.00027    0.00754
 41 Cu    0.00041   -0.00473    0.00307
 42 Cu    0.00142   -0.00049    0.00348
 43 Cu   -0.00183    0.00374    0.00655
 44 Cu   -0.00554    0.01046    0.00043
 45 Cu   -0.00256    0.00287   -0.00890
 46 Cu   -0.00618    0.00334   -0.00498
 47 Cu    0.00365   -0.00740    0.00314
 48 Cu    0.00111    0.00542   -0.00232
 49 Cu   -0.00410    0.00339    0.00115
 50 Cu   -0.00244   -0.00234    0.00347
 51 Cu    0.00191    0.00207    0.00836
 52 Cu    0.00116   -0.00517   -0.00324
 53 Cu   -0.00437   -0.00119   -0.01206
 54 Cl    0.00406    0.01516    0.00936
 55 Cl   -0.00065   -0.00553   -0.00440
 56 Cl    0.00171    0.00277   -0.00690
 57 Cl    0.01045   -0.02804   -0.01014
 58 Cl   -0.02091   -0.01433    0.03346
 59 Cl    0.00056   -0.01202   -0.01062
 60 Cl   -0.00166   -0.02158    0.01412
 61 Cl   -0.00771    0.02639   -0.00614
 62 Cl    0.01002    0.00821   -0.00016
 63 Cl    0.00666   -0.03258    0.05387
 64 Cl   -0.00158    0.00526    0.00928
 65 Cl    0.01268   -0.01334   -0.00334
 66 Cl   -0.00063   -0.00138   -0.00758
 67 Cl   -0.00742   -0.00661    0.00442
 68 Cl    0.01218    0.04218   -0.04807
 69 Cl   -0.01083   -0.01215    0.00507
 70 Cl    0.01221   -0.00360   -0.02110
 71 Cl    0.00500    0.00931    0.01377

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.760769   -0.014681   10.039721    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.119517    2.233268    9.976732    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.189751   -0.025210   10.118236    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.498679    2.231623   10.043379    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.814098    2.993071   12.135930    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.520845    0.741067   12.154566    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.427853    2.990895   12.134050    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.123268    0.750508   12.152819    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.426198    1.484388   14.308960    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.725716    3.750702   14.298124    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.811619    1.478329   14.301016    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.121045    3.742629   14.294566    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.799004   -0.039172   16.455647    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.105325    2.229938   16.445802    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.182562   -0.036412   16.458698    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.489897    2.228348   16.415913    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.783141    2.985167   18.573022    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.492563    0.727087   18.580056    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.414719    2.975755   18.584287    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.117564    0.721946   18.599928    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.415008    1.466738   20.766093    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.710756    3.764115   20.700788    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.761617    1.437197   20.689629    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.112452    3.764711   20.706089    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.449302    4.534345   10.041201    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.800053    4.534981   10.033812    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.123870    5.254541   12.191264    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.731706    5.260770   12.135076    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.039628    6.018218   14.270784    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.428089    6.019815   14.300372    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.411687    4.505410   16.450082    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.803565    4.501237   16.424878    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.083875    5.235869   18.599251    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.732742    5.232046   18.589969    ( 0.0000,  0.0000,  0.0000)
  34 Cu     7.993738    6.006408   20.689554    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.410980    5.987448   20.664554    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.466975   -0.019160   10.021300    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.741692    2.225411   10.042321    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.046741    3.004446   12.186108    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.715625    0.740518   12.151084    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.043622    1.472200   14.282873    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.355482    3.753841   14.291533    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.411290   -0.037128   16.429140    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.731955    2.227728   16.440899    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.040531    2.988895   18.560862    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.700106    0.714131   18.593601    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.062464    1.432168   20.649751    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.337283    3.738120   20.684832    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.047369    4.527098   10.049553    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.362547    5.263245   12.129738    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.660532    6.023325   14.294443    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.029169    4.501046   16.417228    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.334550    5.246756   18.555835    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.669470    6.010876   20.696507    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.235080    2.364335   22.596255    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.147166    4.025582    8.126596    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.328025    5.414703   22.581044    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.370668   -0.056040    6.001984    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.950567    5.514237    3.136085    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.376030    1.432990   26.576548    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.034982    6.569796   23.922336    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.284349    1.332970    5.149066    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.789799    3.356813    4.119126    ( 0.0000,  0.0000,  0.0000)
  63 Cl     9.143429    2.579403   27.465642    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.749388    2.346716   22.599455    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.042981    3.050360    8.153566    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.081734    0.326352    8.124893    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.111488    5.189977   24.945099    ( 0.0000,  0.0000,  0.0000)
  68 Cl     9.049052    3.548446   25.704458    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.337819    2.184032    4.877081    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.389878    5.118289    5.031865    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.064667    0.651137   25.791738    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:58:47 -4737.979724  -7.17
iter:   2 22:59:35 -4737.979735  -7.33  -4.64c
iter:   3 23:00:22 -4737.979702c -7.76c -4.58c

Converged after 3 iterations.

Dipole moment: (20.335159, 0.425156, 0.029571) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +501.071767
Potential:     -531.411296
External:        +0.000000
XC:            -4706.761611
Entropy (-ST):   -0.536867
Local:           -0.610129
--------------------------
Free energy:   -4738.248136
Extrapolated:  -4737.979702

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.66177    1.38612
  0   359      1.72227    1.10432
  0   360      1.80455    0.70257
  0   361      1.95788    0.20929

  1   358      1.18397    1.99258
  1   359      1.25494    1.98496
  1   360      1.52412    1.79887
  1   361      1.76578    0.88763


Fermi level: 1.74321

No gap

Forces in eV/Ang:
  0 Cu    0.00516   -0.00498   -0.00182
  1 Cu    0.00169    0.00128    0.00796
  2 Cu    0.00207    0.00837    0.00287
  3 Cu    0.00378   -0.00148   -0.00478
  4 Cu   -0.00534   -0.00490   -0.00737
  5 Cu   -0.00343    0.00417   -0.00121
  6 Cu    0.00317   -0.00271    0.00009
  7 Cu    0.00023   -0.00195   -0.00673
  8 Cu   -0.00004   -0.00341   -0.00075
  9 Cu   -0.00093    0.00259    0.00604
 10 Cu   -0.00440    0.00060    0.00320
 11 Cu    0.00003    0.00021    0.00033
 12 Cu    0.00532   -0.00171    0.00199
 13 Cu   -0.00331    0.00055    0.00007
 14 Cu    0.00101   -0.00229    0.00895
 15 Cu   -0.00548   -0.00394    0.01031
 16 Cu    0.00222   -0.00012    0.00091
 17 Cu    0.00344   -0.00026   -0.00219
 18 Cu    0.00082   -0.00305   -0.00338
 19 Cu    0.00364   -0.00596   -0.00436
 20 Cu   -0.00306    0.00319   -0.00220
 21 Cu   -0.00115    0.00379    0.00446
 22 Cu   -0.00621    0.00171   -0.01255
 23 Cu    0.00531    0.01097   -0.00822
 24 Cu    0.00082    0.00206    0.00411
 25 Cu   -0.00723   -0.00043    0.00750
 26 Cu   -0.00484    0.00669    0.00043
 27 Cu   -0.00122    0.00231   -0.00589
 28 Cu    0.00184   -0.00200   -0.00093
 29 Cu    0.00022    0.00180    0.00056
 30 Cu    0.00437   -0.00019    0.00444
 31 Cu   -0.00377   -0.00217    0.00641
 32 Cu    0.00827   -0.00070   -0.00655
 33 Cu   -0.00142   -0.00017    0.00437
 34 Cu   -0.00123    0.00450    0.00472
 35 Cu    0.00460    0.00108   -0.00346
 36 Cu    0.00243    0.00624   -0.00564
 37 Cu   -0.00206    0.00831   -0.00572
 38 Cu   -0.00529    0.00248    0.00073
 39 Cu   -0.00178    0.00384   -0.00295
 40 Cu   -0.00716   -0.00103    0.00766
 41 Cu    0.00069   -0.00405    0.00332
 42 Cu    0.00186   -0.00146    0.00399
 43 Cu   -0.00123    0.00301    0.00701
 44 Cu   -0.00520    0.01030    0.00133
 45 Cu   -0.00244    0.00207   -0.00843
 46 Cu   -0.00578    0.00208   -0.00376
 47 Cu    0.00364   -0.00762    0.00387
 48 Cu    0.00152    0.00531   -0.00235
 49 Cu   -0.00338    0.00347    0.00180
 50 Cu   -0.00255   -0.00249    0.00364
 51 Cu    0.00294    0.00252    0.00868
 52 Cu    0.00181   -0.00472   -0.00249
 53 Cu   -0.00369   -0.00043   -0.01105
 54 Cl    0.00535    0.01324    0.01133
 55 Cl   -0.00097   -0.00384   -0.00672
 56 Cl    0.00250    0.00330   -0.00591
 57 Cl    0.01350   -0.02855   -0.00742
 58 Cl   -0.02224   -0.01409    0.04051
 59 Cl    0.00465   -0.01517   -0.01799
 60 Cl   -0.00587   -0.01983    0.00997
 61 Cl   -0.00440    0.02446   -0.00190
 62 Cl    0.00693    0.00802    0.00304
 63 Cl    0.00396   -0.03045    0.04638
 64 Cl   -0.00161    0.00453    0.01074
 65 Cl    0.01299   -0.01238   -0.00656
 66 Cl   -0.00069   -0.00251   -0.01133
 67 Cl   -0.01022   -0.00423   -0.00170
 68 Cl    0.01098    0.04353   -0.05760
 69 Cl   -0.01490   -0.01330    0.00892
 70 Cl    0.01008   -0.00374   -0.01398
 71 Cl    0.00936    0.00577    0.00656

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.755897   -0.015875   10.040717    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.116112    2.231725    9.973466    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.185397   -0.026179   10.119348    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.493352    2.230461   10.043300    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.812542    2.991193   12.135061    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.519066    0.739162   12.154939    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.425879    2.989948   12.135017    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.121812    0.749343   12.153338    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.424143    1.485563   14.310559    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.723434    3.751101   14.298763    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.810541    1.479500   14.301029    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.117665    3.744331   14.295945    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.799395   -0.036089   16.455209    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.104526    2.234381   16.447154    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.182181   -0.032341   16.459608    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.489802    2.231982   16.415531    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.781454    2.989879   18.573819    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.493365    0.730086   18.578662    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.413833    2.980565   18.585940    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.116599    0.726769   18.599397    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.414958    1.472483   20.768964    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.709128    3.767331   20.703117    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.761165    1.443396   20.690013    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.108560    3.771415   20.706204    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.446141    4.532439   10.043990    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.798259    4.532492   10.036179    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.123433    5.254201   12.193337    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.731393    5.259714   12.137437    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.038361    6.019269   14.271863    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.426400    6.020993   14.301787    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.410087    4.509288   16.450546    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.800933    4.505663   16.426277    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.081720    5.240947   18.599572    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.731897    5.234828   18.589109    ( 0.0000,  0.0000,  0.0000)
  34 Cu     7.992796    6.010916   20.688519    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.410762    5.991320   20.663211    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.462841   -0.022895   10.023781    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.737445    2.222628   10.042935    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.044309    3.002256   12.186297    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.713261    0.738735   12.152729    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.042764    1.473557   14.283270    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.353533    3.755154   14.291085    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.410408   -0.033404   16.431318    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.731603    2.231269   16.442466    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.040151    2.991384   18.562032    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.699259    0.718227   18.595120    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.063157    1.434219   20.647571    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.333821    3.742522   20.687684    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.044231    4.525639   10.052306    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.363090    5.261443   12.131775    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.658694    6.025319   14.296516    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.028169    4.503506   16.417289    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.333048    5.250753   18.557208    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.667500    6.015644   20.699642    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.259843    2.371955   22.597209    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.143448    4.033745    8.127214    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.325653    5.423113   22.582016    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.374103   -0.075922    6.008018    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.936300    5.474845    3.159413    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.397570    1.430028   26.558041    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.035592    6.564951   23.900654    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.287385    1.310996    5.146907    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.782307    3.341390    4.114428    ( 0.0000,  0.0000,  0.0000)
  63 Cl     9.164251    2.556667   27.422803    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.764603    2.347944   22.597635    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.036600    3.050879    8.154286    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.079618    0.333849    8.126647    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.104876    5.186246   24.935944    ( 0.0000,  0.0000,  0.0000)
  68 Cl     9.094626    3.586979   25.694157    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.342581    2.149974    4.872813    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.402457    5.100299    5.065947    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.096757    0.662744   25.775448    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:01:36 -4738.019293  -2.82
iter:   2 23:02:24 -4738.011841  -4.07  -2.95
iter:   3 23:03:12 -4738.073707c -4.04  -2.99
iter:   4 23:04:00 -4737.986185c -4.02  -2.75
iter:   5 23:04:49 -4737.983371c -5.54  -3.29
iter:   6 23:05:41 -4737.983375c -4.85  -3.46
iter:   7 23:06:29 -4737.982178c -5.58  -3.66
iter:   8 23:07:23 -4737.981915c -6.31  -3.92
iter:   9 23:08:11 -4737.981768c -5.57  -3.99
iter:  10 23:08:59 -4737.981819c -6.40  -4.15c
iter:  11 23:09:47 -4737.981650c -6.35  -4.17c
iter:  12 23:10:35 -4737.981634c -7.78c -4.40c

Converged after 12 iterations.

Dipole moment: (20.502421, 2.139032, 0.032381) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +501.107436
Potential:     -531.435122
External:        +0.000000
XC:            -4706.779414
Entropy (-ST):   -0.536780
Local:           -0.606144
--------------------------
Free energy:   -4738.250024
Extrapolated:  -4737.981634

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.66061    1.38395
  0   359      1.72034    1.10562
  0   360      1.80388    0.69801
  0   361      1.95583    0.20999

  1   358      1.18223    1.99258
  1   359      1.25456    1.98477
  1   360      1.52207    1.79955
  1   361      1.76496    0.88345


Fermi level: 1.74154

No gap

Forces in eV/Ang:
  0 Cu    0.01447   -0.00713   -0.00535
  1 Cu    0.00100   -0.00181    0.01672
  2 Cu    0.00623    0.00566    0.00061
  3 Cu    0.01097   -0.00354   -0.00483
  4 Cu   -0.00417   -0.00583   -0.00508
  5 Cu   -0.00264    0.00929   -0.00036
  6 Cu   -0.00044   -0.00489   -0.00108
  7 Cu   -0.00197   -0.00010   -0.00948
  8 Cu    0.00138    0.00022   -0.00252
  9 Cu   -0.00123    0.00365    0.00659
 10 Cu   -0.00404    0.00163    0.00187
 11 Cu    0.00671   -0.00343   -0.00206
 12 Cu    0.00221   -0.00151    0.00091
 13 Cu   -0.00276   -0.00071   -0.00294
 14 Cu   -0.00156   -0.00406    0.00651
 15 Cu   -0.00683   -0.00553    0.01067
 16 Cu    0.00352   -0.00085    0.00316
 17 Cu    0.00350    0.00162    0.00117
 18 Cu    0.00098   -0.00521   -0.00370
 19 Cu    0.00565   -0.00779    0.00250
 20 Cu   -0.00388    0.00082   -0.01270
 21 Cu   -0.00165    0.00346   -0.00191
 22 Cu   -0.00284   -0.00419   -0.01558
 23 Cu    0.01659    0.00432   -0.01354
 24 Cu    0.00614    0.00438    0.00212
 25 Cu   -0.01340    0.00190    0.00454
 26 Cu   -0.00660    0.00350   -0.00145
 27 Cu   -0.00365    0.00398   -0.01016
 28 Cu    0.00246   -0.00173   -0.00170
 29 Cu    0.00271    0.00076   -0.00167
 30 Cu    0.00469   -0.00520    0.00447
 31 Cu    0.00265   -0.00681    0.00263
 32 Cu    0.01177   -0.00442   -0.00421
 33 Cu    0.00038   -0.00074    0.01040
 34 Cu   -0.00716    0.00634    0.00157
 35 Cu    0.00822   -0.00042   -0.00193
 36 Cu    0.00111    0.01137   -0.01009
 37 Cu   -0.00137    0.01209   -0.00576
 38 Cu   -0.00402    0.00588    0.00252
 39 Cu   -0.00112    0.01050   -0.00323
 40 Cu   -0.01076   -0.00060    0.00928
 41 Cu    0.00107   -0.00653    0.00475
 42 Cu    0.00223   -0.00065   -0.00081
 43 Cu   -0.00574    0.00245    0.00290
 44 Cu   -0.00854    0.01802   -0.00305
 45 Cu   -0.00779    0.00265   -0.00708
 46 Cu   -0.01214    0.00366   -0.00511
 47 Cu    0.00798   -0.00756   -0.00329
 48 Cu   -0.00032    0.00582   -0.00570
 49 Cu   -0.01318    0.00411   -0.00084
 50 Cu   -0.00056   -0.00366    0.00124
 51 Cu    0.00087    0.00237    0.01013
 52 Cu   -0.00035   -0.00659   -0.00058
 53 Cu   -0.00252    0.00060   -0.02305
 54 Cl   -0.01379    0.02451    0.00323
 55 Cl    0.00220   -0.01326   -0.00281
 56 Cl    0.00027    0.00766   -0.00551
 57 Cl    0.01023   -0.03167    0.00404
 58 Cl   -0.00854   -0.01851   -0.02877
 59 Cl   -0.00098   -0.01642   -0.02069
 60 Cl    0.02151   -0.03902    0.00803
 61 Cl   -0.03394    0.05191   -0.01960
 62 Cl   -0.00584   -0.00744    0.01297
 63 Cl    0.01952   -0.06860    0.05643
 64 Cl   -0.00862    0.00365    0.00452
 65 Cl    0.01037   -0.01703    0.00383
 66 Cl   -0.00712   -0.00632    0.00581
 67 Cl   -0.01823    0.00621   -0.01607
 68 Cl    0.03158    0.03336   -0.00280
 69 Cl    0.03273    0.00669   -0.00473
 70 Cl    0.02894   -0.00357   -0.03008
 71 Cl   -0.05608    0.04827    0.03583

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.756853   -0.017650   10.039338    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.116248    2.230921    9.975355    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.185492   -0.024726   10.119066    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.493748    2.228954   10.041652    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.811811    2.990526   12.133239    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.519200    0.739687   12.154250    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.426441    2.990296   12.136291    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.122344    0.748977   12.151918    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.424444    1.486034   14.310830    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.723821    3.752610   14.299315    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.810588    1.480090   14.300386    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.117686    3.744900   14.295897    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.800985   -0.035450   16.454246    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.104471    2.235910   16.447048    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.183206   -0.030979   16.460848    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.489832    2.232675   16.416539    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.781580    2.991189   18.574806    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.493959    0.731282   18.578460    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.413499    2.981314   18.586675    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.117258    0.726882   18.598475    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.414393    1.473849   20.770285    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.708774    3.768307   20.705004    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.761013    1.444996   20.688834    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.108561    3.774018   20.706509    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.444784    4.532256   10.044403    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.797055    4.532719   10.036986    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.123074    5.255359   12.193142    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.731540    5.259906   12.136387    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.039440    6.019877   14.270971    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.426533    6.022046   14.301202    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.410949    4.510723   16.450401    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.801150    4.506386   16.427412    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.083039    5.241979   18.598567    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.731991    5.235696   18.589593    ( 0.0000,  0.0000,  0.0000)
  34 Cu     7.993287    6.012368   20.688654    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.412315    5.992310   20.662681    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.463336   -0.022506   10.022745    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.736202    2.224087   10.042011    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.043855    3.002850   12.185455    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.713156    0.739636   12.152373    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.042271    1.474668   14.283748    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.354343    3.754999   14.290568    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.411725   -0.031750   16.431739    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.731650    2.233636   16.442946    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.039207    2.993912   18.562446    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.699023    0.720365   18.594375    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.061926    1.434560   20.647519    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.333328    3.743092   20.688458    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.043949    4.525836   10.050892    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.363253    5.261811   12.131915    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.659242    6.025707   14.297652    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.029433    4.505105   16.417350    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.333023    5.251343   18.556426    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.667113    6.016600   20.696218    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.266496    2.376793   22.598708    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.141622    4.031984    8.126961    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.326839    5.426784   22.582262    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.375283   -0.077402    5.997939    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.935241    5.478070    3.161495    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.394510    1.422346   26.553160    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.021028    6.544629   23.908101    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.285112    1.316216    5.142311    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.784991    3.340066    4.116951    ( 0.0000,  0.0000,  0.0000)
  63 Cl     9.162263    2.548723   27.422247    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.766961    2.346902   22.598136    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.037294    3.046235    8.153597    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.081762    0.330082    8.126487    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.095626    5.171041   24.940635    ( 0.0000,  0.0000,  0.0000)
  68 Cl     9.109206    3.595153   25.700824    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.345607    2.143588    4.863899    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.402617    5.098105    5.064252    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.101962    0.669490   25.783110    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:11:50 -4737.988281  -3.73
iter:   2 23:12:37 -4737.986659  -4.91  -3.31
iter:   3 23:13:27 -4737.987399c -5.35  -3.42
iter:   4 23:14:18 -4737.984773c -5.22  -3.35
iter:   5 23:15:12 -4737.984232c -5.38  -3.58
iter:   6 23:16:04 -4737.983846c -5.40  -3.80
iter:   7 23:16:58 -4737.983843c -5.96  -3.97
iter:   8 23:17:45 -4737.983709c -6.46  -4.19c
iter:   9 23:18:33 -4737.983621c -6.27  -4.35c
iter:  10 23:19:21 -4737.983620c -6.81  -4.48c
iter:  11 23:20:08 -4737.983613c -7.09  -4.45c
iter:  12 23:20:55 -4737.983596c -7.60c -4.71c

Converged after 12 iterations.

Dipole moment: (20.764066, 2.510456, 0.028368) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +501.301257
Potential:     -531.597188
External:        +0.000000
XC:            -4706.810903
Entropy (-ST):   -0.536626
Local:           -0.608448
--------------------------
Free energy:   -4738.251909
Extrapolated:  -4737.983596

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.66075    1.38362
  0   359      1.72064    1.10445
  0   360      1.80378    0.69877
  0   361      1.95586    0.21005

  1   358      1.18185    1.99261
  1   359      1.25573    1.98460
  1   360      1.52192    1.79994
  1   361      1.76550    0.88109


Fermi level: 1.74160

No gap

Forces in eV/Ang:
  0 Cu    0.00747   -0.00179   -0.00254
  1 Cu   -0.00105    0.00318    0.01021
  2 Cu    0.00543   -0.00299    0.00079
  3 Cu    0.00981    0.00252   -0.00256
  4 Cu   -0.00048   -0.00071    0.00439
  5 Cu   -0.00279    0.00808    0.00148
  6 Cu   -0.00530   -0.00287   -0.00328
  7 Cu   -0.00433    0.00166   -0.00181
  8 Cu   -0.00006    0.00156   -0.00291
  9 Cu   -0.00045    0.00196    0.00431
 10 Cu   -0.00363    0.00136    0.00348
 11 Cu    0.00651   -0.00237   -0.00319
 12 Cu   -0.00265    0.00121    0.00339
 13 Cu   -0.00299   -0.00212   -0.00100
 14 Cu   -0.00252   -0.00420   -0.00043
 15 Cu   -0.00515   -0.00419    0.00746
 16 Cu    0.00255   -0.00231   -0.00003
 17 Cu    0.00167    0.00441    0.00096
 18 Cu    0.00078   -0.00336   -0.00333
 19 Cu    0.00159   -0.00286    0.00518
 20 Cu   -0.00373    0.00139   -0.01386
 21 Cu   -0.00119    0.00340   -0.00375
 22 Cu   -0.00143   -0.00373   -0.00854
 23 Cu    0.01488   -0.00223   -0.00988
 24 Cu    0.00448    0.00477   -0.00151
 25 Cu   -0.00715    0.00056   -0.00123
 26 Cu   -0.00703   -0.00079    0.00078
 27 Cu   -0.00538    0.00446   -0.00591
 28 Cu   -0.00004   -0.00117    0.00099
 29 Cu    0.00286    0.00122    0.00017
 30 Cu    0.00236   -0.00525    0.00511
 31 Cu    0.00503   -0.00660   -0.00350
 32 Cu    0.00766   -0.00296   -0.00239
 33 Cu    0.00085    0.00051    0.00774
 34 Cu   -0.00764    0.00506    0.00309
 35 Cu   -0.00005    0.00221   -0.00047
 36 Cu    0.00462    0.00930   -0.00480
 37 Cu    0.00126    0.00989   -0.00209
 38 Cu   -0.00055    0.00471    0.00352
 39 Cu    0.00006    0.00770   -0.00095
 40 Cu   -0.00747   -0.00221    0.00756
 41 Cu   -0.00059   -0.00494    0.00772
 42 Cu    0.00037   -0.00150   -0.00405
 43 Cu   -0.00417   -0.00105    0.00133
 44 Cu   -0.00343    0.00980   -0.00205
 45 Cu   -0.00408    0.00090   -0.00390
 46 Cu   -0.00845    0.00613   -0.00408
 47 Cu    0.00860   -0.00507   -0.00098
 48 Cu    0.00092   -0.00084   -0.00463
 49 Cu   -0.01350    0.00314   -0.00244
 50 Cu    0.00006   -0.00286   -0.00164
 51 Cu   -0.00080    0.00045    0.00713
 52 Cu    0.00215   -0.00510    0.00301
 53 Cu   -0.00223    0.00071   -0.01386
 54 Cl   -0.01179    0.02113    0.01320
 55 Cl    0.00221   -0.00945    0.00088
 56 Cl    0.00350    0.00622   -0.00378
 57 Cl    0.00512   -0.01719   -0.02006
 58 Cl   -0.00180    0.00100   -0.03746
 59 Cl   -0.02276   -0.01281   -0.00529
 60 Cl   -0.00439   -0.01431    0.00853
 61 Cl    0.01053    0.00912    0.00259
 62 Cl    0.00066   -0.00093    0.00735
 63 Cl    0.00638   -0.01403    0.01145
 64 Cl   -0.00441   -0.00014    0.00469
 65 Cl    0.01295   -0.00816   -0.00328
 66 Cl   -0.00662    0.00165   -0.00970
 67 Cl   -0.01767   -0.00410    0.00155
 68 Cl    0.01761    0.02483   -0.01051
 69 Cl   -0.00541   -0.00545   -0.00166
 70 Cl   -0.00768   -0.02206    0.04558
 71 Cl    0.01919    0.00562    0.00900

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.760675   -0.024750   10.033822    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.116789    2.227706    9.982911    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.185873   -0.018914   10.117941    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.495334    2.222925   10.035058    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.808889    2.987854   12.125950    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.519739    0.741784   12.151492    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.428686    2.991688   12.141386    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.124475    0.747512   12.146238    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.425648    1.487918   14.311914    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.725365    3.758647   14.301522    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.810778    1.482448   14.297813    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.117772    3.747173   14.295704    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.807343   -0.032893   16.450393    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.104248    2.242027   16.446627    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.187307   -0.025531   16.465807    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.489951    2.235449   16.420571    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.782083    2.996428   18.578754    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.496338    0.736067   18.577653    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.412161    2.984312   18.589616    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.119892    0.727336   18.594788    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.412132    1.479309   20.775568    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.707361    3.772209   20.712554    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.760402    1.451397   20.684119    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.108566    3.784429   20.707729    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.439356    4.531527   10.046052    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.792238    4.533630   10.040213    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.121635    5.259991   12.192364    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.732127    5.260675   12.132185    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.043758    6.022310   14.267404    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.427068    6.026259   14.298862    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.414396    4.516462   16.449824    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.802022    4.509279   16.431952    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.088316    5.246105   18.594547    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.732366    5.239168   18.591530    ( 0.0000,  0.0000,  0.0000)
  34 Cu     7.995252    6.018176   20.689194    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.418525    5.996271   20.660562    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.465314   -0.020949   10.018597    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.731233    2.229923   10.038312    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.042038    3.005225   12.182089    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.712738    0.743241   12.150947    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.040302    1.479112   14.285662    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.357583    3.754379   14.288503    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.416996   -0.025133   16.433427    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.731837    2.243104   16.444865    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.035429    3.004025   18.564101    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.698081    0.728918   18.591395    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.057002    1.435924   20.647310    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.331354    3.745374   20.691556    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.042823    4.526624   10.045239    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.363908    5.263283   12.132476    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.661432    6.027258   14.302195    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.034487    4.511501   16.417592    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.332922    5.253702   18.553298    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.665565    6.020427   20.682523    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.293107    2.396144   22.604704    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.134320    4.024940    8.125947    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.331580    5.441468   22.583244    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.380005   -0.083323    5.957624    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.931007    5.490967    3.169825    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.382273    1.391616   26.533638    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.962775    6.463341   23.937892    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.276023    1.337095    5.123926    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.795728    3.334768    4.127043    ( 0.0000,  0.0000,  0.0000)
  63 Cl     9.154312    2.516947   27.420026    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.776394    2.342733   22.600140    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.040070    3.027659    8.150837    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.090341    0.315012    8.125845    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.058626    5.110225   24.959398    ( 0.0000,  0.0000,  0.0000)
  68 Cl     9.167526    3.627852   25.727493    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.357709    2.118041    4.828244    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.403256    5.089326    5.057474    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.122784    0.696476   25.813760    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:22:23 -4738.036385  -2.55
iter:   2 23:23:11 -4738.015366  -3.75  -2.73
iter:   3 23:23:59 -4738.045104c -4.12  -2.84
iter:   4 23:24:46 -4737.998128c -3.93  -2.73
iter:   5 23:25:34 -4737.985028c -4.43  -2.97
iter:   6 23:26:23 -4737.981067c -4.35  -3.20
iter:   7 23:27:17 -4737.979078c -4.94  -3.38
iter:   8 23:28:06 -4737.978121c -5.61  -3.72
iter:   9 23:28:54 -4737.977837c -6.16  -3.83
iter:  10 23:30:24 -4737.977991c -5.84  -3.91
iter:  11 23:31:12 -4737.977794c -5.73  -3.82
iter:  12 23:32:09 -4737.977697c -6.90  -4.19c
iter:  13 23:32:58 -4737.977587c -6.54  -4.36c
iter:  14 23:33:46 -4737.977575c -6.88  -4.52c
iter:  15 23:34:34 -4737.977579c -7.97c -4.62c

Converged after 15 iterations.

Dipole moment: (21.168759, 2.861288, 0.012225) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +501.442779
Potential:     -531.706391
External:        +0.000000
XC:            -4706.836736
Entropy (-ST):   -0.536176
Local:           -0.609143
--------------------------
Free energy:   -4738.245667
Extrapolated:  -4737.977579

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.66022    1.38181
  0   359      1.72077    1.09915
  0   360      1.80225    0.70144
  0   361      1.95457    0.21071

  1   358      1.17908    1.99275
  1   359      1.25953    1.98386
  1   360      1.52007    1.80155
  1   361      1.76653    0.87135


Fermi level: 1.74066

No gap

Forces in eV/Ang:
  0 Cu   -0.01648    0.02004    0.00794
  1 Cu   -0.00839    0.02098   -0.01392
  2 Cu    0.00127   -0.02994   -0.00213
  3 Cu    0.00436    0.02289    0.00200
  4 Cu    0.01528    0.01798    0.03799
  5 Cu    0.00011    0.00198    0.00330
  6 Cu   -0.02279    0.00345   -0.01690
  7 Cu   -0.01311    0.00919    0.02118
  8 Cu   -0.00483    0.00626   -0.00470
  9 Cu    0.00270   -0.00396   -0.00621
 10 Cu    0.00098   -0.00098    0.00795
 11 Cu    0.00889    0.00193   -0.00757
 12 Cu   -0.01866    0.00795    0.01162
 13 Cu    0.00046   -0.00855    0.00468
 14 Cu   -0.00856   -0.00691   -0.02810
 15 Cu    0.00079    0.00298   -0.00642
 16 Cu   -0.00116   -0.00504   -0.01076
 17 Cu   -0.00612    0.01072    0.00379
 18 Cu    0.00202    0.00406   -0.00223
 19 Cu   -0.01064    0.01281    0.01796
 20 Cu   -0.00072    0.00194   -0.02431
 21 Cu    0.00397    0.00031   -0.01200
 22 Cu    0.00406   -0.00370    0.01794
 23 Cu    0.00769   -0.02812   -0.00014
 24 Cu    0.00132    0.00674   -0.01526
 25 Cu    0.01759   -0.00341   -0.02531
 26 Cu   -0.00709   -0.01580    0.00471
 27 Cu   -0.01034    0.00730    0.00909
 28 Cu   -0.00914   -0.00025    0.01006
 29 Cu    0.00595   -0.00019    0.00542
 30 Cu   -0.00522   -0.00738    0.00642
 31 Cu    0.01411   -0.00411   -0.02748
 32 Cu   -0.00901    0.00266    0.00802
 33 Cu    0.00492    0.00353   -0.00278
 34 Cu   -0.00710   -0.00337    0.00391
 35 Cu   -0.03100    0.01288    0.00247
 36 Cu    0.01759    0.00196    0.01314
 37 Cu    0.01455   -0.00295    0.00851
 38 Cu    0.01210    0.00137    0.00476
 39 Cu    0.00288   -0.00241    0.00401
 40 Cu    0.00372   -0.00781   -0.00155
 41 Cu   -0.00860    0.00433    0.01685
 42 Cu   -0.00662   -0.00618   -0.01833
 43 Cu   -0.00012   -0.01539   -0.00662
 44 Cu    0.01633   -0.02056    0.00263
 45 Cu    0.00866   -0.00934    0.00879
 46 Cu    0.00544    0.01737    0.00218
 47 Cu    0.00943    0.00501    0.00418
 48 Cu    0.00448   -0.02157   -0.00296
 49 Cu   -0.01517    0.00099   -0.00962
 50 Cu   -0.00007    0.00110   -0.01473
 51 Cu   -0.00794   -0.00554   -0.00463
 52 Cu    0.01129    0.00203    0.01802
 53 Cu   -0.00197    0.00052    0.01853
 54 Cl   -0.00783    0.01043   -0.00113
 55 Cl    0.00444   -0.00923    0.01635
 56 Cl   -0.00102    0.00577   -0.00820
 57 Cl   -0.08388    0.09959   -0.07687
 58 Cl    0.04791    0.03259   -0.21571
 59 Cl   -0.16896    0.04873    0.06624
 60 Cl   -0.00371    0.08543   -0.03884
 61 Cl    0.10160   -0.10945    0.07289
 62 Cl    0.05436    0.05211   -0.02592
 63 Cl    0.00974    0.06482   -0.10199
 64 Cl   -0.00486   -0.00643   -0.01700
 65 Cl    0.01328    0.00151   -0.00645
 66 Cl   -0.01043    0.00301   -0.03666
 67 Cl    0.05477   -0.04253    0.05546
 68 Cl   -0.00909   -0.05509    0.09118
 69 Cl   -0.07442   -0.04165    0.03678
 70 Cl   -0.05778   -0.05834    0.21935
 71 Cl    0.15656   -0.06776   -0.06675

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.757886   -0.019570   10.037847    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.116394    2.230052    9.977399    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.185595   -0.023154   10.118762    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.494177    2.227324   10.039868    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.811021    2.989803   12.131268    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.519346    0.740254   12.153504    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.427048    2.990673   12.137669    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.122920    0.748580   12.150382    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.424769    1.486543   14.311123    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.724238    3.754243   14.299912    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.810639    1.480727   14.299690    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.117709    3.745514   14.295845    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.802704   -0.034759   16.453204    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.104410    2.237565   16.446934    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.184315   -0.029506   16.462189    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.489864    2.233425   16.417629    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.781716    2.992606   18.575874    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.494603    0.732576   18.578242    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.413137    2.982125   18.587470    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.117970    0.727005   18.597478    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.413781    1.475325   20.771714    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.708392    3.769362   20.707046    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.760848    1.446727   20.687559    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.108562    3.776833   20.706839    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.443316    4.532059   10.044849    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.795752    4.532966   10.037858    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.122685    5.256612   12.192932    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.731698    5.260114   12.135251    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.040608    6.020535   14.270006    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.426678    6.023186   14.300569    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.411881    4.512275   16.450245    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.801386    4.507168   16.428640    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.084466    5.243095   18.597480    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.732092    5.236635   18.590117    ( 0.0000,  0.0000,  0.0000)
  34 Cu     7.993819    6.013939   20.688800    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.413994    5.993381   20.662108    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.463870   -0.022085   10.021623    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.734858    2.225665   10.041010    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.043363    3.003492   12.184545    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.713043    0.740611   12.151987    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.041739    1.475870   14.284266    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.355219    3.754831   14.290010    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.413151   -0.029960   16.432196    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.731701    2.236197   16.443465    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.038185    2.996647   18.562893    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.698769    0.722678   18.593569    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.060594    1.434929   20.647462    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.332794    3.743709   20.689296    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.043645    4.526049   10.049364    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.363430    5.262209   12.132067    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.659834    6.026126   14.298880    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.030800    4.506835   16.417415    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.332996    5.251981   18.555580    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.666694    6.017635   20.692514    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.273692    2.382026   22.600329    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.139647    4.030079    8.126687    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.328121    5.430755   22.582527    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.376560   -0.079003    5.987037    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.934096    5.481558    3.163748    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.391201    1.414036   26.547881    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.005275    6.522646   23.916158    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.282654    1.321862    5.137339    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.787895    3.338633    4.119681    ( 0.0000,  0.0000,  0.0000)
  63 Cl     9.160113    2.540130   27.421647    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.769512    2.345775   22.598678    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.038045    3.041212    8.152850    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.084082    0.326007    8.126313    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.085620    5.154595   24.945709    ( 0.0000,  0.0000,  0.0000)
  68 Cl     9.124978    3.603996   25.708036    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.348880    2.136679    4.854257    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.402790    5.095731    5.062419    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.107593    0.676788   25.791399    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:36:55 -4738.017609  -2.81
iter:   2 23:37:40 -4738.001142  -4.04  -2.87
iter:   3 23:38:28 -4737.993978c -4.56  -2.98
iter:   4 23:39:16 -4738.020494c -4.14  -3.10
iter:   5 23:40:03 -4737.988451c -4.63  -2.97
iter:   6 23:40:50 -4737.985593c -4.67  -3.31
iter:   7 23:41:36 -4737.985126c -5.31  -3.51
iter:   8 23:42:24 -4737.984549c -5.60  -3.80
iter:   9 23:43:54 -4737.984354c -6.39  -3.99
iter:  10 23:44:50 -4737.984283c -5.56  -4.05c
iter:  11 23:45:39 -4737.984286c -6.65  -4.19c
iter:  12 23:46:27 -4737.984192c -7.07  -4.23c
iter:  13 23:47:17 -4737.984142c -6.72  -4.45c
iter:  14 23:48:04 -4737.984140c -7.20  -4.63c
iter:  15 23:48:52 -4737.984139c -8.08c -4.69c

Converged after 15 iterations.

Dipole moment: (20.966515, 2.769958, 0.022298) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +501.306379
Potential:     -531.589818
External:        +0.000000
XC:            -4706.820425
Entropy (-ST):   -0.536482
Local:           -0.612034
--------------------------
Free energy:   -4738.252380
Extrapolated:  -4737.984139

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.66083    1.38308
  0   359      1.72090    1.10295
  0   360      1.80359    0.69944
  0   361      1.95574    0.21021

  1   358      1.18129    1.99265
  1   359      1.25697    1.98440
  1   360      1.52167    1.80031
  1   361      1.76598    0.87853


Fermi level: 1.74156

No gap

Forces in eV/Ang:
  0 Cu    0.00166    0.00540    0.00120
  1 Cu   -0.00304    0.00727    0.00442
  2 Cu    0.00364   -0.00963    0.00170
  3 Cu    0.00757    0.00777   -0.00117
  4 Cu    0.00338    0.00395    0.01331
  5 Cu   -0.00176    0.00632    0.00149
  6 Cu   -0.00899   -0.00220   -0.00790
  7 Cu   -0.00617    0.00356    0.00490
  8 Cu   -0.00091    0.00228   -0.00293
  9 Cu    0.00049    0.00088    0.00172
 10 Cu   -0.00218   -0.00001    0.00502
 11 Cu    0.00762   -0.00073   -0.00357
 12 Cu   -0.00625    0.00234    0.00650
 13 Cu   -0.00137   -0.00445    0.00093
 14 Cu   -0.00461   -0.00513   -0.00746
 15 Cu   -0.00384   -0.00160    0.00483
 16 Cu    0.00122   -0.00230   -0.00180
 17 Cu   -0.00030    0.00497    0.00353
 18 Cu    0.00189   -0.00080   -0.00251
 19 Cu   -0.00214    0.00083    0.00998
 20 Cu   -0.00243   -0.00018   -0.01626
 21 Cu    0.00092    0.00386   -0.00572
 22 Cu   -0.00197   -0.00401   -0.00036
 23 Cu    0.01217   -0.00782   -0.00500
 24 Cu    0.00254    0.00512   -0.00373
 25 Cu    0.00042   -0.00040   -0.00691
 26 Cu   -0.00739   -0.00352    0.00246
 27 Cu   -0.00621    0.00526   -0.00152
 28 Cu   -0.00223   -0.00103    0.00330
 29 Cu    0.00459    0.00063    0.00183
 30 Cu    0.00069   -0.00546    0.00626
 31 Cu    0.00726   -0.00488   -0.00928
 32 Cu    0.00319   -0.00008    0.00213
 33 Cu    0.00192    0.00226    0.00538
 34 Cu   -0.00756    0.00340    0.00278
 35 Cu   -0.01013    0.00637    0.00365
 36 Cu    0.00734    0.00812    0.00047
 37 Cu    0.00545    0.00477    0.00152
 38 Cu    0.00271    0.00394    0.00522
 39 Cu    0.00022    0.00478    0.00055
 40 Cu   -0.00480   -0.00391    0.00458
 41 Cu   -0.00329   -0.00119    0.01064
 42 Cu   -0.00210   -0.00329   -0.00731
 43 Cu   -0.00311   -0.00497    0.00004
 44 Cu    0.00203    0.00167    0.00006
 45 Cu   -0.00029   -0.00233    0.00100
 46 Cu   -0.00273    0.00863   -0.00056
 47 Cu    0.00882   -0.00319    0.00224
 48 Cu    0.00239   -0.00623   -0.00344
 49 Cu   -0.01438    0.00340   -0.00422
 50 Cu   -0.00109   -0.00118   -0.00529
 51 Cu   -0.00279   -0.00002    0.00546
 52 Cu    0.00472   -0.00259    0.00787
 53 Cu   -0.00072    0.00159   -0.00365
 54 Cl   -0.00260    0.01462    0.00261
 55 Cl    0.00435   -0.00873    0.00423
 56 Cl    0.00529    0.00276   -0.01004
 57 Cl   -0.03178    0.03447   -0.02915
 58 Cl    0.01437    0.00735   -0.08695
 59 Cl   -0.05992    0.02021    0.01887
 60 Cl    0.01281    0.01093   -0.00977
 61 Cl    0.03208   -0.02099    0.02644
 62 Cl    0.01752    0.01554   -0.00697
 63 Cl    0.01834    0.01710   -0.01042
 64 Cl   -0.00301   -0.00226   -0.00644
 65 Cl    0.01420   -0.01168   -0.00304
 66 Cl   -0.00496    0.00016   -0.01391
 67 Cl    0.01665   -0.02737    0.01643
 68 Cl    0.00024   -0.00689    0.00547
 69 Cl   -0.03019   -0.01181    0.02674
 70 Cl   -0.02057   -0.02736    0.10599
 71 Cl    0.06145   -0.02824   -0.03313

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.758224   -0.019572   10.037835    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.115910    2.229740    9.978212    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.185380   -0.024596   10.118401    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.494422    2.227226   10.039489    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.810503    2.989272   12.132510    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.518020    0.740523   12.153762    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.425917    2.989740   12.137302    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.121654    0.748256   12.151340    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.423636    1.486214   14.311324    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.723329    3.753875   14.300878    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.809159    1.480246   14.300450    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.117699    3.745253   14.295529    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.801713   -0.034852   16.454030    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.103402    2.236974   16.446576    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.183078   -0.030907   16.461554    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.488148    2.232784   16.417958    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.781498    2.992518   18.575192    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.493945    0.733229   18.577260    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.413613    2.981776   18.586499    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.117756    0.726616   18.598476    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.413138    1.476593   20.770966    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.708625    3.771138   20.706835    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.760037    1.446945   20.686787    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.110219    3.776951   20.704498    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.443622    4.531700   10.044833    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.795347    4.531950   10.037254    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.120981    5.255903   12.193123    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.730418    5.260009   12.134960    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.039778    6.019658   14.270699    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.426527    6.022892   14.300583    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.411215    4.511480   16.451038    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.800706    4.506192   16.427880    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.084622    5.243143   18.597131    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.732239    5.237614   18.591396    ( 0.0000,  0.0000,  0.0000)
  34 Cu     7.993192    6.015129   20.691502    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.413576    5.995188   20.662031    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.463756   -0.021931   10.021091    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.735136    2.225692   10.039979    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.042565    3.003499   12.185023    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.712196    0.740775   12.151759    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.039817    1.475179   14.285009    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.353940    3.754052   14.291218    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.412372   -0.030847   16.432173    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.730606    2.235096   16.444033    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.038094    2.997769   18.563316    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.698368    0.722264   18.593617    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.059273    1.436694   20.646456    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.334213    3.743593   20.690801    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.043653    4.525304   10.047612    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.361022    5.261799   12.131637    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.658737    6.025562   14.298032    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.029637    4.506608   16.418916    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.332812    5.251930   18.557858    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.666763    6.018732   20.692067    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.273614    2.385047   22.600130    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.141428    4.029724    8.126459    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.329742    5.429365   22.582341    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.377562   -0.079594    5.991877    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.931804    5.470758    3.163754    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.392395    1.417990   26.544576    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.016652    6.531975   23.906592    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.284756    1.320434    5.141848    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.786362    3.335470    4.121471    ( 0.0000,  0.0000,  0.0000)
  63 Cl     9.166645    2.544031   27.418659    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.771372    2.345321   22.596570    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.040843    3.041170    8.151393    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.082499    0.327983    8.124806    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.090045    5.160802   24.941615    ( 0.0000,  0.0000,  0.0000)
  68 Cl     9.128682    3.608133   25.706041    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.348729    2.135087    4.862392    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.406083    5.092209    5.071409    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.106459    0.672756   25.785078    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:50:07 -4737.991272  -4.00
iter:   2 23:50:56 -4737.994097  -4.74  -3.30
iter:   3 23:52:39 -4737.986761c -5.29  -3.27
iter:   4 23:53:25 -4737.985435c -5.29  -3.55
iter:   5 23:54:13 -4737.985370c -6.29  -3.95
iter:   6 23:55:00 -4737.985440c -5.64  -3.97
iter:   7 23:55:47 -4737.985330c -6.59  -4.16c
iter:   8 23:56:35 -4737.985270c -6.88  -4.37c
iter:   9 23:57:23 -4737.985241c -6.78  -4.46c
iter:  10 23:58:10 -4737.985235c -7.11  -4.47c
iter:  11 23:58:57 -4737.985228c -7.42c -4.65c

Converged after 11 iterations.

Dipole moment: (20.791446, 2.857339, 0.029346) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +501.046588
Potential:     -531.384838
External:        +0.000000
XC:            -4706.764526
Entropy (-ST):   -0.536485
Local:           -0.614209
--------------------------
Free energy:   -4738.253470
Extrapolated:  -4737.985228

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.65963    1.38302
  0   359      1.71949    1.10390
  0   360      1.80259    0.69845
  0   361      1.95484    0.20962

  1   358      1.18017    1.99264
  1   359      1.25546    1.98445
  1   360      1.52040    1.80040
  1   361      1.76494    0.87767


Fermi level: 1.74035

No gap

Forces in eV/Ang:
  0 Cu    0.00057    0.00340   -0.00043
  1 Cu   -0.00060    0.00744    0.00072
  2 Cu    0.00323   -0.00394    0.00197
  3 Cu    0.00551    0.00448    0.00144
  4 Cu   -0.00092    0.00725    0.00844
  5 Cu   -0.00226    0.00353   -0.00095
  6 Cu   -0.00476    0.00240   -0.00677
  7 Cu   -0.00476    0.00099    0.00101
  8 Cu   -0.00108    0.00103   -0.00349
  9 Cu    0.00159    0.00058   -0.00191
 10 Cu   -0.00096    0.00054    0.00405
 11 Cu    0.00400   -0.00062   -0.00113
 12 Cu   -0.00560    0.00067    0.00367
 13 Cu   -0.00144   -0.00497    0.00288
 14 Cu   -0.00266   -0.00294   -0.00575
 15 Cu   -0.00158   -0.00115    0.00343
 16 Cu    0.00104   -0.00106   -0.00143
 17 Cu   -0.00203    0.00437    0.00563
 18 Cu    0.00016    0.00011   -0.00187
 19 Cu   -0.00159    0.00204    0.00332
 20 Cu    0.00112   -0.00158   -0.01599
 21 Cu    0.00103   -0.00048   -0.00568
 22 Cu   -0.00196   -0.00010   -0.00319
 23 Cu    0.00514   -0.00467   -0.00256
 24 Cu    0.00135    0.00493   -0.00468
 25 Cu    0.00084    0.00244   -0.00506
 26 Cu   -0.00476   -0.00152   -0.00202
 27 Cu   -0.00609    0.00327   -0.00222
 28 Cu   -0.00282    0.00041    0.00262
 29 Cu    0.00053    0.00013    0.00161
 30 Cu    0.00152   -0.00255    0.00269
 31 Cu    0.00509   -0.00252   -0.00458
 32 Cu    0.00119   -0.00009   -0.00070
 33 Cu   -0.00016    0.00101    0.00256
 34 Cu   -0.00270    0.00048   -0.00326
 35 Cu   -0.01176    0.00332    0.00132
 36 Cu    0.00538    0.00671   -0.00245
 37 Cu    0.00567    0.00288    0.00200
 38 Cu    0.00184    0.00317    0.00045
 39 Cu    0.00101    0.00159   -0.00282
 40 Cu   -0.00087   -0.00310    0.00134
 41 Cu   -0.00176   -0.00019    0.00565
 42 Cu   -0.00211   -0.00365   -0.00481
 43 Cu   -0.00119   -0.00331   -0.00190
 44 Cu    0.00248   -0.00133   -0.00133
 45 Cu    0.00084   -0.00110   -0.00285
 46 Cu   -0.00241    0.00802    0.00127
 47 Cu    0.00625   -0.00105   -0.00236
 48 Cu    0.00125   -0.00248    0.00097
 49 Cu   -0.00723    0.00312   -0.00563
 50 Cu   -0.00048   -0.00250   -0.00350
 51 Cu   -0.00058    0.00028    0.00247
 52 Cu    0.00602   -0.00302   -0.00143
 53 Cu   -0.00112   -0.00125   -0.00244
 54 Cl   -0.00500    0.01489    0.00470
 55 Cl    0.00149   -0.01090    0.00823
 56 Cl    0.00920    0.00669   -0.00239
 57 Cl   -0.00755    0.00006   -0.01755
 58 Cl   -0.01552   -0.01962    0.00481
 59 Cl   -0.02973    0.00266    0.00505
 60 Cl    0.02640   -0.00137    0.00701
 61 Cl    0.00468    0.01002    0.00389
 62 Cl    0.01715    0.01395   -0.00626
 63 Cl    0.01727   -0.00083    0.00813
 64 Cl   -0.00383    0.00544    0.00018
 65 Cl    0.00937   -0.01235   -0.00235
 66 Cl   -0.00216   -0.00130   -0.00276
 67 Cl    0.01029   -0.01298    0.01575
 68 Cl    0.00853    0.00440    0.01347
 69 Cl   -0.01273   -0.00642    0.01334
 70 Cl    0.01617   -0.00804   -0.01924
 71 Cl    0.02477   -0.00421   -0.00457

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.759354   -0.018357   10.036802    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.116193    2.230777    9.979821    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.185656   -0.025065   10.117372    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.496490    2.228249   10.038060    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.809508    2.989519   12.134103    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.516662    0.741538   12.153146    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.424759    2.989131   12.137087    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.120166    0.747964   12.152295    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.422326    1.484977   14.311676    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.722618    3.752545   14.301772    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.807580    1.478773   14.301703    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.117722    3.744273   14.294883    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.800604   -0.036468   16.455264    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.102343    2.234721   16.446833    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.181610   -0.033772   16.459526    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.486272    2.230694   16.418312    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.780602    2.992006   18.573946    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.492552    0.733735   18.575479    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.413447    2.980537   18.585668    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.117107    0.725122   18.600196    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.411785    1.478736   20.770069    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.708083    3.773606   20.707460    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.758630    1.447558   20.685278    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.111607    3.777814   20.700916    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.444388    4.532709   10.045255    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.795521    4.532258   10.035772    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.118799    5.255732   12.192861    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.729416    5.260153   12.133782    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.038928    6.017645   14.271408    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.426761    6.021799   14.300231    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.411036    4.509131   16.451980    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.800289    4.503827   16.426058    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.084778    5.242833   18.594803    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.732613    5.237616   18.593150    ( 0.0000,  0.0000,  0.0000)
  34 Cu     7.992033    6.016588   20.695818    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.412473    5.997914   20.660576    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.464645   -0.020053   10.019523    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.736070    2.227574   10.038116    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.041920    3.004123   12.184053    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.711460    0.741471   12.150605    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.037782    1.473590   14.285037    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.352149    3.752206   14.292081    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.411427   -0.033401   16.432014    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.729679    2.232521   16.444644    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.037559    2.998298   18.563758    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.697524    0.721762   18.592549    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.057031    1.439634   20.645413    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.335370    3.743458   20.692307    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.044295    4.525270   10.043278    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.358174    5.261809   12.129971    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.657324    6.024211   14.296320    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.028933    4.505037   16.420776    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.332774    5.250879   18.559998    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.666890    6.020700   20.689235    ( 0.0000,  0.0000,  0.0000)
  54 Cl     7.274836    2.392158   22.601041    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.144456    4.026842    8.127031    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.336749    5.431205   22.580593    ( 0.0000,  0.0000,  0.0000)
  57 Cl    -0.377429   -0.081314    5.985978    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.930306    5.464102    3.162730    ( 0.0000,  0.0000,  0.0000)
  59 Cl     4.385653    1.415341   26.538916    ( 0.0000,  0.0000,  0.0000)
  60 Cl     5.028047    6.539517   23.907990    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.287535    1.327269    5.151306    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.786676    3.338635    4.123849    ( 0.0000,  0.0000,  0.0000)
  63 Cl     9.173995    2.556429   27.427204    ( 0.0000,  0.0000,  0.0000)
  64 Cl     3.772339    2.346746   22.594058    ( 0.0000,  0.0000,  0.0000)
  65 Cl     8.049519    3.037480    8.148726    ( 0.0000,  0.0000,  0.0000)
  66 Cl     4.082468    0.325948    8.122682    ( 0.0000,  0.0000,  0.0000)
  67 Cl     6.094399    5.160302   24.939555    ( 0.0000,  0.0000,  0.0000)
  68 Cl     9.132403    3.616256   25.712180    ( 0.0000,  0.0000,  0.0000)
  69 Cl     2.350708    2.140431    4.875972    ( 0.0000,  0.0000,  0.0000)
  70 Cl     7.406714    5.086995    5.072225    ( 0.0000,  0.0000,  0.0000)
  71 Cl     6.097940    0.659931   25.782147    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:00:11 -4738.007294  -3.73
iter:   2 00:00:57 -4738.023068  -4.14  -3.07
iter:   3 00:01:43 -4737.987053c -4.79  -3.00
iter:   4 00:02:30 -4737.986597c -5.13  -3.50
iter:   5 00:03:24 -4737.986528c -5.74  -3.76
iter:   6 00:04:17 -4737.986159c -5.65  -3.81
iter:   7 00:05:11 -4737.986085c -6.20  -3.96
iter:   8 00:06:06 -4737.986051c -6.58  -4.22c
iter:   9 00:07:00 -4737.986006c -6.30  -4.35c
iter:  10 00:07:55 -4737.985998c -7.28  -4.61c
iter:  11 00:08:49 -4737.986001c -7.75c -4.65c

Converged after 11 iterations.

Dipole moment: (20.632453, 2.833392, 0.033323) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2657147.488543)

Kinetic:       +500.959042
Potential:     -531.321348
External:        +0.000000
XC:            -4706.743873
Entropy (-ST):   -0.536345
Local:           -0.611649
--------------------------
Free energy:   -4738.254174
Extrapolated:  -4737.986001

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   358      1.66142    1.38215
  0   359      1.72105    1.10407
  0   360      1.80432    0.69784
  0   361      1.95687    0.20878

  1   358      1.18132    1.99268
  1   359      1.25733    1.98440
  1   360      1.52180    1.80075
  1   361      1.76712    0.87474


Fermi level: 1.74194

No gap

Forces in eV/Ang:
  0 Cu   -0.00118   -0.00089    0.00244
  1 Cu    0.00344    0.00427    0.00010
  2 Cu    0.00322    0.00251    0.00370
  3 Cu    0.00072   -0.00133    0.00902
  4 Cu   -0.00306    0.00784    0.00228
  5 Cu   -0.00101   -0.00215   -0.00158
  6 Cu    0.00111    0.00546   -0.00602
  7 Cu   -0.00245   -0.00061   -0.00266
  8 Cu   -0.00063   -0.00038   -0.00585
  9 Cu    0.00200    0.00129   -0.00706
 10 Cu    0.00100    0.00127    0.00067
 11 Cu    0.00118   -0.00010    0.00213
 12 Cu   -0.00403   -0.00189    0.00061
 13 Cu   -0.00053   -0.00387    0.00272
 14 Cu   -0.00051   -0.00035   -0.00251
 15 Cu    0.00019    0.00165    0.00057
 16 Cu    0.00311    0.00083    0.00033
 17 Cu   -0.00340    0.00104    0.01086
 18 Cu    0.00072    0.00361   -0.00076
 19 Cu   -0.00081    0.00254   -0.00449
 20 Cu    0.00528   -0.00615   -0.01534
 21 Cu    0.00303   -0.00258   -0.00653
 22 Cu   -0.00253    0.00186   -0.00047
 23 Cu   -0.00363   -0.00050    0.00203
 24 Cu    0.00221    0.00466   -0.00541
 25 Cu   -0.00021    0.00672    0.00059
 26 Cu    0.00016    0.00147   -0.00452
 27 Cu   -0.00591    0.00157   -0.00149
 28 Cu   -0.00376    0.00247   -0.00022
 29 Cu   -0.00470   -0.00143   -0.00095
 30 Cu    0.00183    0.00090   -0.00276
 31 Cu    0.00131    0.00054    0.00163
 32 Cu   -0.00088   -0.00000    0.00064
 33 Cu   -0.00324    0.00172    0.00038
 34 Cu    0.00166   -0.00264   -0.01214
 35 Cu   -0.01198    0.00066    0.00273
 36 Cu    0.00286    0.00319   -0.00090
 37 Cu    0.00656   -0.00174    0.00428
 38 Cu   -0.00127    0.00229   -0.00076
 39 Cu   -0.00066   -0.00185   -0.00413
 40 Cu    0.00220   -0.00153   -0.00441
 41 Cu    0.00034    0.00355    0.00029
 42 Cu   -0.00289   -0.00316   -0.00185
 43 Cu   -0.00096    0.00033   -0.00569
 44 Cu    0.00206   -0.00239   -0.00090
 45 Cu    0.00286   -0.00203   -0.00255
 46 Cu   -0.00157    0.00509    0.00872
 47 Cu    0.00259    0.00351   -0.00516
 48 Cu   -0.00062    0.00226    0.00946
 49 Cu   -0.00031    0.00384   -0.00559
 50 Cu   -0.00088   -0.00347   -0.00210
 51 Cu   -0.00039    0.00178   -0.00162
 52 Cu    0.00522   -0.00085   -0.00939
 53 Cu    0.00147   -0.00299    0.00017
 54 Cl    0.00252    0.00690    0.00417
 55 Cl    0.00113   -0.00581    0.00629
 56 Cl    0.00405    0.00281    0.00686
 57 Cl    0.01325   -0.02012   -0.00594
 58 Cl   -0.01675   -0.01139    0.02145
 59 Cl   -0.01035   -0.01064   -0.00531
 60 Cl    0.00462    0.00556    0.00663
 61 Cl   -0.00616    0.01901   -0.00410
 62 Cl   -0.00981   -0.00514    0.01036
 63 Cl    0.00862    0.00375   -0.00116
 64 Cl   -0.00442    0.00576    0.00212
 65 Cl    0.00145   -0.00798    0.00240
 66 Cl   -0.00121   -0.00199    0.00352
 67 Cl   -0.00228   -0.01065    0.01084
 68 Cl    0.00489    0.00575    0.00064
 69 Cl    0.00028    0.00388    0.00640
 70 Cl    0.01053   -0.00342   -0.01240
 71 Cl    0.02501    0.00387    0.00021

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:   549.355   549.349   0.5% |
 Symmetrize density:                         0.006     0.006   0.0% |
Forces:                                   2443.261  2443.261   2.0% ||
Hamiltonian:                               962.595     2.041   0.0% |
 Atomic:                                    56.374    18.698   0.0% |
  XC Correction:                            37.676    37.676   0.0% |
 Calculate atomic Hamiltonians:            224.150   224.150   0.2% |
 Communicate:                               12.039    12.039   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.560     0.560   0.0% |
 XC 3D grid:                               667.430    99.019   0.1% |
  VdW-DF integral:                         568.411    17.164   0.0% |
   Convolution:                             35.804    35.804   0.0% |
   FFT:                                     19.697    19.697   0.0% |
   gather:                                 209.650   209.650   0.2% |
   hmm1:                                    10.767    10.767   0.0% |
   hmm2:                                    27.324    27.324   0.0% |
   iFFT:                                    20.503    20.503   0.0% |
   potential:                              221.740     2.154   0.0% |
    collect:                                32.065    32.065   0.0% |
    p1:                                    111.214   111.214   0.1% |
    p2:                                     38.818    38.818   0.0% |
    sum:                                    37.488    37.488   0.0% |
   splines:                                  5.763     5.763   0.0% |
LCAO initialization:                       281.601     0.606   0.0% |
 LCAO eigensolver:                          17.862     0.002   0.0% |
  Blacs Orbital Layouts:                     1.267     0.001   0.0% |
   General diagonalize:                      1.252     1.252   0.0% |
   Redistribute coefs:                       0.009     0.009   0.0% |
   Send coefs to domains:                    0.006     0.006   0.0% |
  Calculate projections:                     0.031     0.031   0.0% |
  Distribute overlap matrix:                15.909     0.001   0.0% |
   Scalapack redistribute:                   0.014     0.014   0.0% |
   blocked summation:                       15.895    15.895   0.0% |
  Potential matrix:                          0.504     0.504   0.0% |
  SparseAtomicCorrection:                    0.028     0.028   0.0% |
  Sum over cells:                            0.121     0.121   0.0% |
 LCAO to grid:                             260.300   260.300   0.2% |
 Set positions (LCAO WFS):                   2.833     0.069   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.113     0.113   0.0% |
  ST tci:                                    0.510     0.510   0.0% |
  Scalapack redistribute:                    0.028     0.028   0.0% |
  blocked summation:                         1.926     1.926   0.0% |
  mktci:                                     0.184     0.184   0.0% |
PWDescriptor:                                0.931     0.931   0.0% |
Redistribute:                                0.261     0.261   0.0% |
SCF-cycle:                               116039.455  4870.218   4.0% |-|
 Davidson:                               85789.540 22209.258  18.3% |------|
  Apply H:                                8605.091  8480.527   7.0% |--|
   HMM T:                                  124.564   124.564   0.1% |
  Subspace diag:                         14479.524     0.737   0.0% |
   calc_h_matrix:                        10621.789  2247.274   1.9% ||
    Apply H:                              8374.515  8240.757   6.8% |--|
     HMM T:                                133.758   133.758   0.1% |
   diagonalize:                            429.266   429.266   0.4% |
   rotate_psi:                            3427.732  3427.732   2.8% ||
  calc. matrices:                        31042.648 14210.550  11.7% |----|
   Apply H:                              16832.098 16582.430  13.7% |----|
    HMM T:                                 249.668   249.668   0.2% |
  diagonalize:                            3016.122  3016.122   2.5% ||
  rotate_psi:                             6436.897  6436.897   5.3% |-|
 Density:                                 9292.014     0.105   0.0% |
  Atomic density matrices:                  42.309    42.309   0.0% |
  Mix:                                    4378.364  4378.364   3.6% ||
  Multipole moments:                         2.180     2.180   0.0% |
  Pseudo density:                         4869.056  4868.966   4.0% |-|
   Symmetrize density:                       0.090     0.090   0.0% |
 Hamiltonian:                            15300.072    33.544   0.0% |
  Atomic:                                  881.512   279.567   0.2% |
   XC Correction:                          601.945   601.945   0.5% |
  Calculate atomic Hamiltonians:          3705.856  3705.856   3.1% ||
  Communicate:                             182.536   182.536   0.2% |
  Poisson:                                   9.188     9.188   0.0% |
  XC 3D grid:                            10487.436  1575.104   1.3% ||
   VdW-DF integral:                       8912.332   278.204   0.2% |
    Convolution:                           575.780   575.780   0.5% |
    FFT:                                   316.465   316.465   0.3% |
    gather:                               3194.906  3194.906   2.6% ||
    hmm1:                                  179.693   179.693   0.1% |
    hmm2:                                  435.238   435.238   0.4% |
    iFFT:                                  325.202   325.202   0.3% |
    potential:                            3606.824    34.926   0.0% |
     collect:                              536.254   536.254   0.4% |
     p1:                                  1769.437  1769.437   1.5% ||
     p2:                                   624.460   624.460   0.5% |
     sum:                                  641.747   641.747   0.5% |
    splines:                                 0.021     0.021   0.0% |
 Orthonormalize:                           787.610     0.049   0.0% |
  calc_s_matrix:                            63.312    63.312   0.1% |
  inverse-cholesky:                        299.012   299.012   0.2% |
  projections:                             321.942   321.942   0.3% |
  rotate_psi_s:                            103.295   103.295   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                     855.216   855.216   0.7% |
-------------------------------------------------------------------
Total:                                             121132.677 100.0%

Memory usage: 1.30 GiB
Date: Wed Oct 19 00:09:10 2022
