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

User:   thorkong@node024.cluster
Date:   Mon Oct 17 12:14:51 2022
Arch:   x86_64
Pid:    13412
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: -2556707.893378

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: 245.91 MiB
  Calculator: 774.03 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: 719.43 MiB
      Arrays psit_nG: 336.40 MiB
      Eigensolver: 365.36 MiB
      Projections: 1.69 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: 64
Number of atomic orbitals: 940
Number of bands in calculation: 403
Number of valence electrons: 664
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                              
                                              
                                              
                                              
                     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                     
                                              
                                              
                                              
                                              

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)

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 12:20:19 -4925.303118
iter:   2 12:21:09 -4908.817571  +1.39  -0.70
iter:   3 12:21:57 -4723.132417  +1.06  -0.74
iter:   4 12:22:46 -4614.558694  -0.17  -0.90
iter:   5 12:23:37 -4625.921531  -0.26  -1.11
iter:   6 12:24:25 -4460.086971  -1.04  -1.09
iter:   7 12:25:18 -4450.141673  -1.84  -1.50
iter:   8 12:26:07 -4448.875911  -2.12  -1.56
iter:   9 12:27:09 -4448.745382  -2.69  -1.54
iter:  10 12:28:03 -4449.425829  -2.50  -1.57
iter:  11 12:28:53 -4450.149141  -2.33  -1.55
iter:  12 12:29:53 -4451.512299  -2.76  -1.53
iter:  13 12:30:44 -4446.150487  -1.99  -1.53
iter:  14 12:31:34 -4444.757874  -3.52  -1.66
iter:  15 12:32:24 -4444.301795  -2.80  -1.73
iter:  16 12:33:14 -4444.060034  -3.82  -1.80
iter:  17 12:34:04 -4443.422372  -2.75  -1.83
iter:  18 12:35:04 -4443.329643  -2.78  -1.99
iter:  19 12:35:54 -4443.284013c -3.81  -2.20
iter:  20 12:36:43 -4443.371859c -3.25  -2.25
iter:  21 12:37:33 -4443.233496c -3.71  -2.23
iter:  22 12:38:24 -4443.209367c -4.24  -2.39
iter:  23 12:39:14 -4443.200892c -3.58  -2.52
iter:  24 12:40:05 -4443.144638c -4.54  -2.60
iter:  25 12:40:53 -4443.140324c -4.71  -2.89
iter:  26 12:41:51 -4443.135219c -5.15  -2.99
iter:  27 12:42:39 -4443.131381c -4.69  -3.14
iter:  28 12:43:28 -4443.131900c -5.57  -3.26
iter:  29 12:44:16 -4443.131093c -6.12  -3.33
iter:  30 12:45:06 -4443.131944c -5.16  -3.36
iter:  31 12:45:55 -4443.132400c -6.01  -3.32
iter:  32 12:46:43 -4443.133086c -5.77  -3.47
iter:  33 12:47:32 -4443.131743c -5.58  -3.65
iter:  34 12:48:28 -4443.131673c -6.64  -3.89
iter:  35 12:49:17 -4443.131434c -6.03  -3.91
iter:  36 12:50:13 -4443.131665c -7.35  -4.05c
iter:  37 12:51:10 -4443.131697c -7.09  -4.06c
iter:  38 12:51:59 -4443.131576c -7.57c -4.12c

Converged after 38 iterations.

Dipole moment: (-21.680506, -20.311897, -0.031681) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +493.583569
Potential:     -517.030218
External:        +0.000000
XC:            -4418.646419
Entropy (-ST):   -0.910347
Local:           -0.583334
--------------------------
Free energy:   -4443.586750
Extrapolated:  -4443.131576

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.39182    1.48478
  0   331      0.45473    1.21144
  0   332      0.51747    0.90131
  0   333      0.52729    0.85294

  1   330      0.21257    1.89073
  1   331      0.39975    1.45387
  1   332      0.42213    1.36067
  1   333      0.49267    1.02495


Fermi level: 0.49766

No gap

Forces in eV/Ang:
  0 Cu    0.01825   -0.00356   -0.13862
  1 Cu   -0.11613    0.14721    0.13315
  2 Cu    0.21532   -0.11102   -0.15044
  3 Cu    0.04394   -0.03076   -0.43435
  4 Cu   -0.04937   -0.00345   -0.09283
  5 Cu   -0.03661   -0.02981   -0.03987
  6 Cu    0.03195   -0.00821   -0.01487
  7 Cu    0.01891   -0.04034   -0.05369
  8 Cu    0.01101    0.00151    0.00633
  9 Cu    0.00681   -0.00783    0.01545
 10 Cu   -0.00190   -0.00650   -0.01575
 11 Cu    0.00177   -0.00035   -0.04069
 12 Cu   -0.00758    0.00758   -0.03476
 13 Cu   -0.00593    0.00644   -0.01462
 14 Cu    0.01419    0.00657   -0.05766
 15 Cu    0.00874   -0.01108   -0.02361
 16 Cu   -0.00551    0.00176    0.10857
 17 Cu    0.00155   -0.05133    0.02824
 18 Cu   -0.03137    0.01223    0.02081
 19 Cu   -0.02362   -0.02333    0.04799
 20 Cu   -0.07329    0.13206   -0.08804
 21 Cu    0.10461   -0.14777   -0.10579
 22 Cu    0.00880   -0.05617    0.39483
 23 Cu    0.07774   -0.06310    0.13634
 24 Cu    0.08257   -0.11701    0.11315
 25 Cu    0.08329   -0.12525   -0.06379
 26 Cu   -0.01323    0.07646   -0.04382
 27 Cu    0.02133    0.02147   -0.04629
 28 Cu    0.00765   -0.00637    0.03604
 29 Cu    0.00894   -0.01115    0.02446
 30 Cu   -0.01294   -0.00652   -0.00700
 31 Cu    0.01222   -0.01275   -0.01515
 32 Cu   -0.01419    0.05825    0.08426
 33 Cu   -0.02045    0.04510    0.04990
 34 Cu   -0.02219    0.00625    0.11478
 35 Cu    0.20765   -0.07320    0.29686
 36 Cu   -0.23285    0.08486   -0.24771
 37 Cu   -0.06724    0.07328   -0.11168
 38 Cu    0.00226    0.00183   -0.11403
 39 Cu    0.00900   -0.05811   -0.08726
 40 Cu   -0.01237    0.00913    0.01060
 41 Cu   -0.01143    0.00769    0.02489
 42 Cu   -0.00988    0.01115   -0.01944
 43 Cu   -0.00372   -0.00313    0.03935
 44 Cu    0.04961    0.00163    0.08629
 45 Cu    0.01770   -0.07872    0.05022
 46 Cu   -0.07801    0.10670    0.09709
 47 Cu   -0.04114    0.03018    0.42680
 48 Cu   -0.01183    0.05832   -0.42470
 49 Cu   -0.00187    0.04542   -0.02471
 50 Cu   -0.01780   -0.00674    0.06184
 51 Cu   -0.00182    0.00207    0.01137
 52 Cu    0.03788    0.02156    0.03950
 53 Cu   -0.18547    0.12760    0.18972
 54 Cl    0.22146   -0.29898   -0.03945
 55 Cl   -0.23076    0.34178   -0.06383
 56 Cl   -3.56699   -2.01785   -0.82964
 57 Cl    3.63262    1.95469    0.84407
 58 Cl   -3.36469   -2.50708    0.89776
 59 Cl    3.33184    2.43942   -0.81994
 60 Cl    0.97499   -1.73558   -0.04070
 61 Cl   -0.92208    2.20801   -0.02929
 62 Cl    0.94576   -1.94844   -0.10859
 63 Cl   -1.01418    1.55867    0.06005

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                              
                                              
                                              
                                              
                      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                      
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.885013   -0.011895   10.027217    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.170074    2.214251    9.974231    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.278815    0.000152   10.028945    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.565127    2.248727   10.020694    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.903534    3.013506   12.128404    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.585550    0.749808   12.154124    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.503089    3.020953   12.123542    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.204606    0.770270   12.117505    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.510322    1.511333   14.273855    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.818066    3.778836   14.273685    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895568    1.506803   14.282111    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204828    3.779081   14.273696    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.897970   -0.005852   16.437635    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202552    2.263786   16.410568    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.271834   -0.001377   16.412327    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.580614    2.267203   16.416955    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.898516    3.019599   18.539941    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.574581    0.757186   18.536878    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.515999    3.017951   18.558808    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.217676    0.768240   18.568152    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.479042    1.478898   20.717224    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.845567    3.819298   20.713131    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.873176    1.510070   20.669899    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.182814    3.791140   20.653436    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.536947    4.553768    9.959386    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.871850    4.528213   10.026237    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.212511    5.279769   12.124498    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.800501    5.269602   12.113237    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.122242    6.047342   14.245882    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.517082    6.046151   14.279351    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.510507    4.531521   16.409944    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.889204    4.532332   16.405852    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.204128    5.286438   18.538450    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.813534    5.267925   18.567953    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.130320    6.045852   20.655408    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.510995    6.062571   20.662338    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.504786   -0.026960   10.026074    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.835166    2.245373   10.033156    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.121506    3.021255   12.144767    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.815820    0.753136   12.145612    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.132001    1.510985   14.278728    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.440284    3.775483   14.269797    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.503638   -0.004093   16.402339    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.816556    2.264037   16.409810    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.115426    3.026632   18.557650    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.806968    0.759547   18.555838    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.144921    1.505944   20.658572    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.451569    3.786859   20.665497    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.142791    4.525422   10.010519    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.444055    5.281670   12.147006    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.749567    6.043590   14.269745    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.125365    4.536168   16.404261    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.434377    5.290475   18.529955    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.740020    6.036172   20.655110    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.157456    2.650366   22.665392    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.842342    3.382778    8.011888    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.934820    4.813788   23.017267    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.085243    1.218850    7.667790    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.700819    5.626409    7.665174    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.232907    0.406415   23.058195    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.885698    4.849138   23.055895    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.133992    1.208435    7.626625    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.569906    5.799733    7.619147    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.330342    0.265364   23.099211    ( 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 12:53:23 -4451.626750  -1.72
iter:   2 12:54:29 -4454.006928  -1.69  -1.71
iter:   3 12:55:45 -4447.309365  -2.51  -1.84
iter:   4 12:56:46 -4447.169877  -3.63  -2.29
iter:   5 12:57:35 -4447.092923c -4.06  -2.34
iter:   6 12:58:23 -4447.133703c -3.46  -2.34
iter:   7 12:59:12 -4446.825044c -3.91  -2.31
iter:   8 13:00:15 -4447.314348  -3.35  -2.51
iter:   9 13:01:16 -4446.764703  -4.07  -2.26
iter:  10 13:02:42 -4446.732069  -3.94  -2.63
iter:  11 13:03:43 -4446.709678c -4.15  -2.75
iter:  12 13:04:33 -4446.736411c -4.33  -2.94
iter:  13 13:05:36 -4446.697240c -4.86  -2.86
iter:  14 13:06:29 -4446.690379c -4.57  -3.14
iter:  15 13:07:18 -4446.691172c -5.86  -3.44
iter:  16 13:08:02 -4446.690562c -5.72  -3.51
iter:  17 13:08:52 -4446.690212c -5.11  -3.59
iter:  18 13:09:40 -4446.688894c -6.21  -3.77
iter:  19 13:10:40 -4446.689466c -6.28  -3.79
iter:  20 13:11:34 -4446.689031c -6.19  -3.83
iter:  21 13:12:23 -4446.689050c -6.32  -3.88
iter:  22 13:13:12 -4446.689130c -6.99  -3.96
iter:  23 13:14:01 -4446.689386c -6.81  -4.15c
iter:  24 13:14:49 -4446.689369c -7.29  -4.28c
iter:  25 13:15:38 -4446.689406c -8.06c -4.33c

Converged after 25 iterations.

Dipole moment: (-31.232956, -20.592726, -0.014035) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +473.956884
Potential:     -504.079673
External:        +0.000000
XC:            -4415.446543
Entropy (-ST):   -0.793005
Local:           -0.723571
--------------------------
Free energy:   -4447.085908
Extrapolated:  -4446.689406

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.10087    1.69886
  0   331      0.24152    1.16042
  0   332      0.29923    0.87394
  0   333      0.31576    0.79363

  1   330     -0.03388    1.91192
  1   331      0.11915    1.64906
  1   332      0.17820    1.44495
  1   333      0.25358    1.10115


Fermi level: 0.27388

No gap

Forces in eV/Ang:
  0 Cu    0.01098    0.00790   -0.25663
  1 Cu   -0.06772    0.13246    0.10414
  2 Cu    0.10017   -0.09426   -0.45053
  3 Cu    0.01248   -0.11352   -0.62239
  4 Cu   -0.07557   -0.00470   -0.09778
  5 Cu   -0.02815   -0.01161   -0.06507
  6 Cu    0.03349   -0.00700   -0.02231
  7 Cu    0.01115   -0.04006   -0.04300
  8 Cu    0.00905    0.00743   -0.01361
  9 Cu    0.00902   -0.00827   -0.00165
 10 Cu   -0.00043    0.00424   -0.03479
 11 Cu    0.00154   -0.00569   -0.05567
 12 Cu   -0.00632    0.00952   -0.02226
 13 Cu   -0.00945    0.00634    0.00018
 14 Cu    0.00994    0.00478   -0.03285
 15 Cu    0.01038   -0.00383   -0.00648
 16 Cu   -0.02433   -0.01388    0.15546
 17 Cu    0.01136   -0.03345    0.06314
 18 Cu   -0.03303    0.01080    0.02534
 19 Cu   -0.03613   -0.01294    0.06031
 20 Cu   -0.06425    0.10395   -0.11027
 21 Cu    0.07282   -0.11995   -0.10770
 22 Cu   -0.02968   -0.12633    0.58265
 23 Cu    0.04647    0.04197    0.23257
 24 Cu    0.05976   -0.10791    0.10739
 25 Cu    0.05629    0.02539   -0.21035
 26 Cu   -0.01311    0.06215   -0.04360
 27 Cu    0.03528    0.01251   -0.05614
 28 Cu    0.00625   -0.00897    0.02171
 29 Cu    0.00817   -0.01378    0.00930
 30 Cu   -0.01000   -0.00998    0.01159
 31 Cu    0.01006   -0.01869    0.01017
 32 Cu   -0.00897    0.05275    0.10400
 33 Cu   -0.01477    0.04290    0.04529
 34 Cu   -0.00769   -0.00567    0.22543
 35 Cu    0.10570   -0.04800    0.51124
 36 Cu   -0.10819    0.05953   -0.48786
 37 Cu   -0.04828   -0.03995   -0.22375
 38 Cu    0.02198    0.01721   -0.15984
 39 Cu    0.00523   -0.05302   -0.09990
 40 Cu   -0.00967    0.01546   -0.01524
 41 Cu   -0.01189    0.00047    0.00528
 42 Cu   -0.00819    0.01432   -0.00567
 43 Cu   -0.00274    0.00180    0.05453
 44 Cu    0.07451    0.00318    0.09649
 45 Cu    0.01648   -0.06361    0.05408
 46 Cu   -0.04225   -0.02203    0.20650
 47 Cu   -0.00920    0.10989    0.60570
 48 Cu    0.01744    0.12786   -0.60328
 49 Cu   -0.01334    0.02663   -0.05828
 50 Cu   -0.01307   -0.00527    0.03403
 51 Cu   -0.00315   -0.00778    0.02771
 52 Cu    0.02956    0.00439    0.06331
 53 Cu   -0.10076    0.10293    0.44216
 54 Cl    0.20319   -0.23395    0.15680
 55 Cl   -0.24697    0.32162   -0.14126
 56 Cl   -2.37316   -1.56426   -1.34524
 57 Cl    2.39312    1.46834    1.38810
 58 Cl   -2.29325   -1.55433    1.43607
 59 Cl    2.26789    1.70233   -1.38248
 60 Cl    0.14532   -0.77872   -0.33010
 61 Cl   -0.12424    0.74557    0.27496
 62 Cl    0.31569   -0.96417    0.29823
 63 Cl   -0.27579    0.84606   -0.30313

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                              
                                              
                                              
                                              
                      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                      
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.885863   -0.012060   10.020756    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.164661    2.221112    9.980437    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.288851   -0.005022   10.021933    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.567175    2.247293   10.000449    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.901232    3.013346   12.124078    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.583843    0.748419   12.152266    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.504578    3.020570   12.122849    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.205487    0.768390   12.115002    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.510835    1.511404   14.274150    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.818383    3.778471   14.274405    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895480    1.506500   14.281377    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204910    3.779064   14.271800    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.897617   -0.005499   16.436015    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202275    2.264086   16.409886    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.272496   -0.001071   16.409640    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.581021    2.266687   16.415855    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.898259    3.019681   18.545001    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.574653    0.754793   18.538194    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.514536    3.018521   18.559778    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.216576    0.767153   18.570389    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.475626    1.485054   20.713121    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.850443    3.812411   20.708201    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.873586    1.507452   20.688302    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.186438    3.788199   20.659791    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.540795    4.548314    9.964660    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.875732    4.522375   10.023263    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.211894    5.283333   12.122456    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.801496    5.270602   12.111079    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.122599    6.047045   14.247562    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.517499    6.045631   14.280491    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.509904    4.531217   16.409618    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.889773    4.531738   16.405145    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.203466    5.289153   18.542377    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.812580    5.270027   18.570279    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.129286    6.046144   20.660757    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.520674    6.059160   20.676175    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.493933   -0.023005   10.014529    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.832032    2.248788   10.027951    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.121612    3.021341   12.139452    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.816239    0.750428   12.141545    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.131424    1.511410   14.279223    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439751    3.775842   14.270957    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.503177   -0.003574   16.401432    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.816383    2.263891   16.411644    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.117738    3.026708   18.561672    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.807793    0.755878   18.558179    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.141285    1.510917   20.663098    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.449651    3.788266   20.685390    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.142240    4.528140    9.990724    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.443968    5.283787   12.145854    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.748738    6.043275   14.272627    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.125281    4.536265   16.404790    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.436143    5.291480   18.531796    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.731376    6.042120   20.663953    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.167778    2.636430   22.663553    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.831587    3.398708    8.008913    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.768565    4.719737   22.978598    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.254557    1.309957    7.707131    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.543993    5.509556    7.707018    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.388202    0.520115   23.019978    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.931142    4.768243   23.053998    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.091015    1.311348    7.625260    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.613987    5.708917    7.614086    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.283072    0.338012   23.102010    ( 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 13:16:53 -4456.380293  -1.77
iter:   2 13:17:41 -4457.189501  -1.53  -1.62
iter:   3 13:18:29 -4449.323152  -2.36  -1.81
iter:   4 13:19:18 -4449.237627  -3.64  -2.47
iter:   5 13:20:06 -4449.222447c -3.90  -2.53
iter:   6 13:21:09 -4449.078883c -3.55  -2.52
iter:   7 13:21:58 -4449.075264c -4.12  -2.72
iter:   8 13:23:02 -4449.078959c -4.12  -2.82
iter:   9 13:23:58 -4449.047253c -4.18  -2.91
iter:  10 13:24:58 -4449.042007c -4.97  -3.09
iter:  11 13:25:47 -4449.041307c -5.14  -3.26
iter:  12 13:26:35 -4449.040491c -5.39  -3.41
iter:  13 13:27:24 -4449.039725c -5.39  -3.58
iter:  14 13:28:14 -4449.039145c -5.66  -3.55
iter:  15 13:29:02 -4449.039400c -6.02  -3.85
iter:  16 13:29:55 -4449.039218c -6.79  -3.98
iter:  17 13:30:43 -4449.038913c -6.66  -4.01c
iter:  18 13:31:32 -4449.038781c -6.96  -4.22c
iter:  19 13:32:27 -4449.039022c -6.83  -4.30c
iter:  20 13:33:26 -4449.039110c -7.35  -4.38c
iter:  21 13:34:18 -4449.039061c -8.42c -4.69c

Converged after 21 iterations.

Dipole moment: (-33.412261, -18.120521, -0.018593) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +460.411824
Potential:     -494.483684
External:        +0.000000
XC:            -4413.938388
Entropy (-ST):   -0.638218
Local:           -0.709704
--------------------------
Free energy:   -4449.358170
Extrapolated:  -4449.039061

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -0.01700    1.75998
  0   331      0.15603    1.13030
  0   332      0.21849    0.82070
  0   333      0.24313    0.70461

  1   330     -0.17045    1.94288
  1   331     -0.09379    1.88098
  1   332     -0.05536    1.82996
  1   333      0.18025    1.00993


Fermi level: 0.18224

No gap

Forces in eV/Ang:
  0 Cu   -0.00130    0.01927   -0.34861
  1 Cu   -0.03629    0.09384    0.10177
  2 Cu    0.00765   -0.08950   -0.57421
  3 Cu    0.01231   -0.13583   -0.69199
  4 Cu   -0.08962   -0.00155   -0.08308
  5 Cu   -0.01631    0.00662   -0.08424
  6 Cu    0.02928   -0.00374   -0.02014
  7 Cu    0.00305   -0.03679   -0.02977
  8 Cu    0.00680    0.01013   -0.02567
  9 Cu    0.00977   -0.00931   -0.01145
 10 Cu    0.00230    0.01221   -0.04459
 11 Cu    0.00033   -0.00777   -0.05888
 12 Cu   -0.00541    0.00944   -0.01407
 13 Cu   -0.01089    0.00692    0.01206
 14 Cu    0.00421    0.00251   -0.00764
 15 Cu    0.01032    0.00121    0.00571
 16 Cu   -0.03755   -0.02419    0.18875
 17 Cu    0.01931   -0.01430    0.09562
 18 Cu   -0.02925    0.00769    0.02317
 19 Cu   -0.04441   -0.00528    0.06181
 20 Cu   -0.05800    0.05958   -0.13702
 21 Cu    0.05001   -0.07510   -0.11746
 22 Cu   -0.03578   -0.14955    0.69565
 23 Cu    0.01959    0.11389    0.26151
 24 Cu    0.04400   -0.07029    0.12030
 25 Cu    0.02971    0.13956   -0.28580
 26 Cu   -0.01066    0.03767   -0.03485
 27 Cu    0.04569    0.00703   -0.05628
 28 Cu    0.00483   -0.00907    0.01462
 29 Cu    0.00351   -0.01676    0.00003
 30 Cu   -0.00777   -0.01163    0.02576
 31 Cu    0.00895   -0.01968    0.02648
 32 Cu   -0.00379    0.04000    0.11432
 33 Cu   -0.00782    0.03689    0.03583
 34 Cu    0.00737   -0.01673    0.31857
 35 Cu    0.02027   -0.02903    0.57285
 36 Cu   -0.00651    0.03727   -0.54697
 37 Cu   -0.02527   -0.11696   -0.25253
 38 Cu    0.03723    0.02673   -0.19129
 39 Cu    0.00203   -0.04035   -0.10454
 40 Cu   -0.00910    0.01666   -0.02961
 41 Cu   -0.01130   -0.00532   -0.00597
 42 Cu   -0.00356    0.01663    0.00580
 43 Cu   -0.00160    0.00325    0.06086
 44 Cu    0.08716    0.00121    0.08679
 45 Cu    0.01281   -0.03861    0.04876
 46 Cu   -0.01177   -0.11814    0.25999
 47 Cu   -0.00767    0.13382    0.68479
 48 Cu    0.01371    0.13440   -0.66937
 49 Cu   -0.02231    0.00659   -0.08732
 50 Cu   -0.00667   -0.00275    0.00912
 51 Cu   -0.00518   -0.01431    0.03857
 52 Cu    0.01767   -0.01180    0.08380
 53 Cu   -0.02651    0.08859    0.55215
 54 Cl    0.20605   -0.24625    0.36949
 55 Cl   -0.27855    0.38040   -0.32022
 56 Cl   -1.51207   -1.12484   -1.54417
 57 Cl    1.48863    1.01281    1.56600
 58 Cl   -1.50747   -0.84939    1.59695
 59 Cl    1.50535    1.05285   -1.62685
 60 Cl   -0.31072   -0.00377   -0.46052
 61 Cl    0.31114   -0.20061    0.39457
 62 Cl    0.00429   -0.31642    0.58060
 63 Cl    0.11007    0.30381   -0.54374

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                              
                                              
                                              
                                              
                      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                      
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.886038   -0.010952    9.997889    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.160871    2.228791    9.988398    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.292295   -0.011939    9.985347    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.568524    2.238705    9.952850    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.895163    3.013204   12.117799    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.582355    0.748403   12.146651    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.506780    3.020232   12.121433    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.205933    0.765620   12.112469    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.511397    1.512034   14.272695    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.819065    3.777803   14.273931    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895592    1.507143   14.278479    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204955    3.778593   14.267698    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.897187   -0.004827   16.434688    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.201539    2.264591   16.410408    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.272945   -0.000829   16.408381    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.581763    2.266606   16.415871    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.895927    3.018253   18.557847    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.575835    0.753222   18.544331    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.512344    3.019153   18.561459    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.213580    0.766512   18.574768    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.471125    1.490464   20.703667    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.854898    3.805850   20.699677    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.871559    1.497687   20.735573    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.188692    3.794167   20.677393    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.544584    4.542469    9.973457    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.878671    4.529024   10.005207    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.211070    5.286656   12.119755    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.804537    5.271322   12.107056    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.122995    6.046412   14.248940    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.517834    6.044469   14.280832    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.509257    4.530428   16.411069    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.890481    4.530379   16.406526    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.203042    5.292364   18.550414    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.811827    5.272868   18.573123    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.129421    6.045225   20.681490    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.524771    6.056401   20.714710    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.490313   -0.019589    9.978230    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.829581    2.242777   10.011230    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.123880    3.022972   12.126378    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.816486    0.747197   12.134054    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.130706    1.512538   14.277591    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.438914    3.775628   14.270943    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.502827   -0.002420   16.401511    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.816235    2.264043   16.415847    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.123663    3.026804   18.568083    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.808809    0.752467   18.561805    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.139497    1.505298   20.680065    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.448620    3.796725   20.732452    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.142899    4.537024    9.944617    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.442601    5.284813   12.140265    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.748090    6.043017   14.274032    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.124944    4.535434   16.407265    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.437730    5.291070   18.537379    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.727212    6.049212   20.699758    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.183229    2.617490   22.685207    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.811651    3.426302    7.988787    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.628264    4.624179   22.874316    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.394360    1.397909    7.812924    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.406772    5.423765    7.815415    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.524840    0.617193   22.910863    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.925989    4.743956   23.025764    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.096926    1.329905    7.648561    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.627356    5.662894    7.647465    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.275626    0.377875   23.070172    ( 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 13:35:29 -4477.406165  -1.44
iter:   2 13:36:11 -4472.338375  -0.95  -1.35
iter:   3 13:36:52 -4451.494901  -1.74  -1.63
iter:   4 13:37:43 -4451.187535  -3.28  -2.30
iter:   5 13:38:41 -4451.157499  -3.11  -2.37
iter:   6 13:39:29 -4451.012712c -3.53  -2.45
iter:   7 13:40:20 -4451.019465c -3.71  -2.62
iter:   8 13:41:09 -4451.005131c -3.68  -2.67
iter:   9 13:41:58 -4450.932796c -3.82  -2.72
iter:  10 13:42:48 -4450.930720c -4.83  -3.12
iter:  11 13:43:44 -4450.927351c -4.91  -3.17
iter:  12 13:44:34 -4450.928621c -4.87  -3.32
iter:  13 13:45:23 -4450.927559c -5.43  -3.52
iter:  14 13:46:11 -4450.928169c -4.91  -3.64
iter:  15 13:47:00 -4450.927750c -5.76  -3.83
iter:  16 13:47:49 -4450.927611c -6.17  -3.87
iter:  17 13:48:38 -4450.927103c -6.18  -3.94
iter:  18 13:49:37 -4450.926850c -6.04  -4.03c
iter:  19 13:50:28 -4450.926796c -6.60  -4.15c
iter:  20 13:51:35 -4450.926617c -7.12  -4.27c
iter:  21 13:52:38 -4450.926773c -7.31  -4.46c
iter:  22 13:53:26 -4450.926711c -6.71  -4.48c
iter:  23 13:54:13 -4450.926671c -7.37  -4.60c
iter:  24 13:54:55 -4450.926734c -7.55c -4.72c

Converged after 24 iterations.

Dipole moment: (-31.950520, -15.651954, -0.024612) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +461.956071
Potential:     -496.629499
External:        +0.000000
XC:            -4415.241850
Entropy (-ST):   -0.592518
Local:           -0.715197
--------------------------
Free energy:   -4451.222994
Extrapolated:  -4450.926734

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.10062    1.76692
  0   331      0.27258    1.15182
  0   332      0.34499    0.79392
  0   333      0.37633    0.64970

  1   330     -0.16668    1.98195
  1   331     -0.04686    1.94140
  1   332      0.07177    1.82007
  1   333      0.29570    1.03735


Fermi level: 0.30318

No gap

Forces in eV/Ang:
  0 Cu   -0.00554    0.02033   -0.24895
  1 Cu    0.01831    0.09575    0.08818
  2 Cu   -0.02921   -0.10458   -0.37253
  3 Cu    0.06546    0.07004   -0.18870
  4 Cu   -0.09502    0.01149   -0.11082
  5 Cu   -0.01750    0.00815   -0.14816
  6 Cu    0.03077   -0.00954   -0.02924
  7 Cu    0.00404   -0.04537   -0.06422
  8 Cu    0.00794    0.00719   -0.02719
  9 Cu    0.01116   -0.00929   -0.01974
 10 Cu    0.00146    0.01192   -0.04777
 11 Cu   -0.00322   -0.00454   -0.05000
 12 Cu   -0.00657    0.00855   -0.00609
 13 Cu   -0.01261    0.00655    0.01714
 14 Cu    0.00115    0.00135    0.01251
 15 Cu    0.00893   -0.00044    0.01609
 16 Cu   -0.04218   -0.03187    0.25301
 17 Cu    0.02826   -0.00738    0.14931
 18 Cu   -0.03153    0.01270    0.02996
 19 Cu   -0.05983   -0.00863    0.08288
 20 Cu   -0.03427    0.08630   -0.14755
 21 Cu   -0.00178   -0.08691   -0.10614
 22 Cu    0.04328    0.00581    0.36748
 23 Cu    0.03220    0.09258    0.16795
 24 Cu    0.02646   -0.09049    0.14511
 25 Cu    0.02553    0.10747   -0.15165
 26 Cu   -0.01212    0.03126   -0.06877
 27 Cu    0.05656    0.01300   -0.07974
 28 Cu    0.00634   -0.00864    0.00537
 29 Cu   -0.00132   -0.01336   -0.01167
 30 Cu   -0.00877   -0.00794    0.02588
 31 Cu    0.00816   -0.01555    0.04110
 32 Cu   -0.00508    0.03461    0.14980
 33 Cu   -0.00869    0.04514    0.06616
 34 Cu    0.00992   -0.01672    0.23295
 35 Cu   -0.02093   -0.08439    0.38642
 36 Cu    0.03646    0.09787   -0.35976
 37 Cu   -0.04481   -0.09851   -0.17015
 38 Cu    0.04254    0.02951   -0.25307
 39 Cu    0.00554   -0.03534   -0.14138
 40 Cu   -0.00861    0.01281   -0.04530
 41 Cu   -0.00962   -0.00282   -0.01898
 42 Cu    0.00072    0.01318    0.01487
 43 Cu    0.00225    0.00080    0.05035
 44 Cu    0.09348   -0.01038    0.11019
 45 Cu    0.01430   -0.03089    0.07606
 46 Cu   -0.02050   -0.09337    0.14166
 47 Cu   -0.06303   -0.06674    0.19671
 48 Cu   -0.06234   -0.07334   -0.20585
 49 Cu   -0.02830    0.00235   -0.14525
 50 Cu   -0.00299   -0.00214   -0.01250
 51 Cu   -0.00365   -0.01368    0.04142
 52 Cu    0.01808   -0.01315    0.14134
 53 Cu    0.01261    0.10691    0.37426
 54 Cl    0.09149   -0.11200    0.34238
 55 Cl   -0.12536    0.17769   -0.29162
 56 Cl   -0.99124   -0.55755   -0.99052
 57 Cl    0.95947    0.47391    0.98397
 58 Cl   -0.96347   -0.38882    1.02704
 59 Cl    0.99167    0.57247   -1.22720
 60 Cl   -0.43413    0.35389   -0.43667
 61 Cl    0.38300   -0.46171    0.40913
 62 Cl   -0.22126    0.19035    0.49644
 63 Cl    0.33488   -0.19621   -0.48160

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                              
                                              
                                              
                                              
                                              
                      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   Cl         Cl              
       Cu           Cu                        
           Cl                                 
                      Cl                      
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.886213   -0.009843    9.975021    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.157081    2.236470    9.996359    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.295739   -0.018856    9.948760    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.569873    2.230117    9.905251    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.889094    3.013063   12.111521    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.580868    0.748388   12.141037    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.508983    3.019893   12.120017    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.206378    0.762850   12.109936    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.511958    1.512663   14.271240    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.819747    3.777136   14.273458    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895703    1.507787   14.275582    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204999    3.778121   14.263595    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.896756   -0.004155   16.433360    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.200802    2.265096   16.410930    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.273395   -0.000587   16.407123    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.582504    2.266525   16.415887    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.893594    3.016824   18.570693    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.577017    0.751652   18.550468    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.510152    3.019784   18.563139    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.210584    0.765872   18.579147    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.466625    1.495875   20.694214    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.859353    3.799289   20.691153    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.869531    1.487923   20.782844    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.190947    3.800135   20.694996    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.548372    4.536624    9.982254    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.881611    4.535673    9.987151    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.210247    5.289979   12.117054    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.807578    5.272042   12.103033    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.123392    6.045779   14.250318    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.518169    6.043307   14.281173    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.508611    4.529639   16.412520    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.891188    4.529020   16.407907    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.202618    5.295576   18.558451    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.811074    5.275710   18.575968    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.129556    6.044307   20.702222    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.528868    6.053642   20.753244    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.486694   -0.016173    9.941932    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.827130    2.236766    9.994508    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.126148    3.024604   12.113304    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.816733    0.743967   12.126563    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.129988    1.513666   14.275959    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.438076    3.775415   14.270930    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.502476   -0.001266   16.401590    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.816087    2.264194   16.420049    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.129587    3.026899   18.574494    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.809824    0.749055   18.565431    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.137708    1.499679   20.697032    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.447589    3.805184   20.779514    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.143559    4.545908    9.898511    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.441235    5.285838   12.134676    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.747442    6.042758   14.275437    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.124608    4.534603   16.409740    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.439316    5.290659   18.542961    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.723048    6.056304   20.735564    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.198679    2.598549   22.706860    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.791716    3.453896    7.968662    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.487963    4.528620   22.770035    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.534163    1.485861    7.918717    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.269552    5.337974    7.923813    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.661477    0.714271   22.801748    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.920836    4.719668   22.997530    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.102838    1.348462    7.671862    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.640725    5.616871    7.680845    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.268180    0.417737   23.038334    ( 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 13:56:01 -4474.607971  -1.41
iter:   2 13:56:45 -4467.470393  -1.05  -1.41
iter:   3 13:57:33 -4452.201195  -1.87  -1.69
iter:   4 13:58:39 -4453.222860  -2.79  -2.28
iter:   5 13:59:39 -4451.783013  -3.57  -2.12
iter:   6 14:00:28 -4451.657214  -3.81  -2.47
iter:   7 14:01:16 -4451.661722c -3.29  -2.63
iter:   8 14:02:05 -4451.618500c -3.94  -2.74
iter:   9 14:02:54 -4451.603825c -4.63  -2.95
iter:  10 14:03:42 -4451.594026c -4.64  -3.03
iter:  11 14:04:32 -4451.589667c -4.53  -3.10
iter:  12 14:05:20 -4451.584271c -5.56  -3.16
iter:  13 14:06:09 -4451.580386c -5.01  -3.28
iter:  14 14:06:58 -4451.581987c -5.40  -3.40
iter:  15 14:07:46 -4451.580748c -5.71  -3.54
iter:  16 14:08:35 -4451.580197c -5.87  -3.72
iter:  17 14:09:24 -4451.580246c -5.74  -3.70
iter:  18 14:10:23 -4451.580080c -6.92  -4.20c
iter:  19 14:11:18 -4451.579951c -6.70  -4.25c
iter:  20 14:12:15 -4451.579909c -6.45  -4.35c
iter:  21 14:13:08 -4451.580059c -6.41  -4.29c
iter:  22 14:13:58 -4451.580011c -7.52c -4.38c

Converged after 22 iterations.

Dipole moment: (-30.062323, -13.339965, -0.022968) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +475.655120
Potential:     -508.188547
External:        +0.000000
XC:            -4418.042862
Entropy (-ST):   -0.599954
Local:           -0.703745
--------------------------
Free energy:   -4451.879988
Extrapolated:  -4451.580011

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.26662    1.76253
  0   331      0.43554    1.15636
  0   332      0.50946    0.79117
  0   333      0.54768    0.61744

  1   330     -0.01970    1.98473
  1   331      0.11485    1.94262
  1   332      0.25592    1.78402
  1   333      0.44400    1.11482


Fermi level: 0.46707

No gap

Forces in eV/Ang:
  0 Cu   -0.00809    0.01561   -0.08643
  1 Cu    0.07754    0.08925    0.10267
  2 Cu   -0.07771   -0.11817   -0.12647
  3 Cu    0.08300    0.57697    1.18906
  4 Cu   -0.09281    0.03035   -0.11917
  5 Cu   -0.01941    0.00707   -0.19867
  6 Cu    0.03053   -0.01642   -0.03302
  7 Cu    0.00482   -0.05183   -0.09138
  8 Cu    0.01019    0.00245   -0.03049
  9 Cu    0.01293   -0.00943   -0.03031
 10 Cu   -0.00009    0.01171   -0.05340
 11 Cu   -0.00828   -0.00003   -0.04093
 12 Cu   -0.00825    0.00716    0.00878
 13 Cu   -0.01405    0.00648    0.03062
 14 Cu   -0.00286   -0.00040    0.04343
 15 Cu    0.00624   -0.00228    0.03512
 16 Cu   -0.04138   -0.03097    0.29848
 17 Cu    0.03333    0.00050    0.19372
 18 Cu   -0.03169    0.01857    0.03241
 19 Cu   -0.06926   -0.01633    0.08659
 20 Cu   -0.00918    0.10541   -0.18450
 21 Cu   -0.05812   -0.08880   -0.12226
 22 Cu    0.17820    0.43123   -0.72819
 23 Cu    0.04263    0.07649    0.04048
 24 Cu    0.00617   -0.10583    0.19540
 25 Cu    0.01553    0.07411    0.03193
 26 Cu   -0.01240    0.02041   -0.10045
 27 Cu    0.06110    0.02332   -0.08604
 28 Cu    0.00812   -0.00778   -0.00595
 29 Cu   -0.00729   -0.00925   -0.02561
 30 Cu   -0.01130   -0.00319    0.03351
 31 Cu    0.00765   -0.00985    0.06188
 32 Cu   -0.00854    0.02303    0.17850
 33 Cu   -0.00894    0.05158    0.08818
 34 Cu    0.00982   -0.00876    0.08126
 35 Cu   -0.07693   -0.15652    0.16170
 36 Cu    0.09290    0.17269   -0.14451
 37 Cu   -0.06173   -0.08873   -0.06189
 38 Cu    0.04285    0.02419   -0.29718
 39 Cu    0.01054   -0.02452   -0.17253
 40 Cu   -0.00865    0.00770   -0.06168
 41 Cu   -0.00709   -0.00064   -0.03422
 42 Cu    0.00602    0.00833    0.03219
 43 Cu    0.00682   -0.00300    0.04428
 44 Cu    0.09194   -0.02766    0.11285
 45 Cu    0.01441   -0.01823    0.10035
 46 Cu   -0.02826   -0.06655   -0.02640
 47 Cu   -0.08633   -0.56590   -1.20452
 48 Cu   -0.15218   -0.60029    1.11240
 49 Cu   -0.02970   -0.00280   -0.19330
 50 Cu    0.00149   -0.00102   -0.03944
 51 Cu   -0.00137   -0.01270    0.05286
 52 Cu    0.01946   -0.01196    0.18738
 53 Cu    0.06493    0.12685    0.14294
 54 Cl   -0.05328    0.09273    0.32919
 55 Cl    0.07821   -0.12072   -0.29018
 56 Cl   -0.58508    0.22596    0.61067
 57 Cl    0.56390   -0.26784   -0.59255
 58 Cl   -0.51312    0.29283   -0.51336
 59 Cl    0.51728   -0.07084    0.08250
 60 Cl   -0.49762    0.62764   -0.37919
 61 Cl    0.42502   -0.63805    0.39464
 62 Cl   -0.47576    0.72700    0.31268
 63 Cl    0.54166   -0.72045   -0.32630

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.885535   -0.007938    9.957580    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.162714    2.247932   10.009182    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.289958   -0.032687    9.921960    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.578143    2.280182    9.996102    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.877973    3.015824   12.097861    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.578449    0.749035   12.120270    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.512727    3.018228   12.116366    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.207011    0.756893   12.100401    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.513137    1.513150   14.267811    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.821229    3.775985   14.270448    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895741    1.509138   14.269428    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204248    3.777925   14.258103    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.895813   -0.003213   16.433627    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.199194    2.265907   16.413987    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.273316   -0.000524   16.410634    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.583389    2.266279   16.419153    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.888791    3.013360   18.603710    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.580599    0.751047   18.570988    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.506303    3.021770   18.566843    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.202916    0.764089   18.588996    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.463914    1.507904   20.673181    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.855796    3.788328   20.676281    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.885252    1.523964   20.734666    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.195841    3.809687   20.706005    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.550510    4.524378   10.004033    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.884270    4.545278    9.982689    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.208755    5.293249   12.106608    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.814506    5.274506   12.093382    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.124309    6.044795   14.250336    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.517630    6.041969   14.278936    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.507295    4.529018   16.416228    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892190    4.527545   16.414221    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.201649    5.299040   18.578345    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.809932    5.281673   18.585334    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.130522    6.043116   20.718303    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.523426    6.037961   20.784133    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.493813    0.001281    9.913564    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.820382    2.226060    9.981875    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.131061    3.027522   12.080312    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.817815    0.740356   12.107448    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.128888    1.514846   14.269559    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.437072    3.775269   14.267748    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.502890   -0.000016   16.404611    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.816659    2.263978   16.425893    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.140568    3.024369   18.587621    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.811582    0.745952   18.576248    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.134340    1.491198   20.701562    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.439141    3.756094   20.687005    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.129693    4.493802    9.982856    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.437914    5.286005   12.114420    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.747312    6.042557   14.272357    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.124342    4.533082   16.415669    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.441780    5.289381   18.562667    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.727350    6.071016   20.763577    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.200102    2.599349   22.746335    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.790764    3.454058    7.933428    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.375588    4.510133   22.783820    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.644371    1.497325    7.907238    ( 0.0000,  0.0000,  0.0000)
  58 Cl     8.165150    5.329665    7.920765    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.766023    0.747834   22.764484    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.872590    4.767816   22.950697    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.144657    1.297039    7.718096    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.602120    5.665294    7.723599    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.315335    0.367350   22.994943    ( 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 14:15:34 -4455.304222  -1.57
iter:   2 14:16:35 -4453.684792  -2.26  -1.98
iter:   3 14:17:37 -4452.833789  -3.21  -2.19
iter:   4 14:18:25 -4452.634808  -3.79  -2.33
iter:   5 14:19:17 -4452.526904c -3.32  -2.42
iter:   6 14:20:05 -4452.576497c -3.15  -2.54
iter:   7 14:21:25 -4452.412690c -3.92  -2.56
iter:   8 14:22:28 -4452.396929c -3.72  -2.84
iter:   9 14:23:24 -4452.381878c -4.61  -2.89
iter:  10 14:24:12 -4452.376313c -4.50  -3.01
iter:  11 14:25:01 -4452.373796c -4.43  -3.16
iter:  12 14:25:53 -4452.374053c -5.32  -3.45
iter:  13 14:26:43 -4452.372702c -6.28  -3.40
iter:  14 14:27:33 -4452.371465c -5.27  -3.52
iter:  15 14:28:37 -4452.372275c -5.84  -3.60
iter:  16 14:29:27 -4452.371828c -6.77  -3.66
iter:  17 14:30:32 -4452.371006c -5.61  -3.74
iter:  18 14:31:29 -4452.371153c -6.28  -3.83
iter:  19 14:32:26 -4452.370950c -7.19  -4.24c
iter:  20 14:33:26 -4452.370960c -7.48c -4.30c

Converged after 20 iterations.

Dipole moment: (-28.441051, -14.120242, 0.000689) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +469.748361
Potential:     -503.655030
External:        +0.000000
XC:            -4417.420858
Entropy (-ST):   -0.622471
Local:           -0.732197
--------------------------
Free energy:   -4452.682195
Extrapolated:  -4452.370960

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.24489    1.73720
  0   331      0.41411    1.09788
  0   332      0.48110    0.76757
  0   333      0.50793    0.64526

  1   330     -0.03368    1.98151
  1   331      0.09133    1.93691
  1   332      0.23260    1.76401
  1   333      0.39515    1.19064


Fermi level: 0.43375

No gap

Forces in eV/Ang:
  0 Cu   -0.00352    0.01632   -0.22491
  1 Cu    0.06619    0.11320   -0.05228
  2 Cu    0.05501    0.02335   -0.11061
  3 Cu    0.02614   -0.03033    0.06072
  4 Cu    0.04162    0.07063    0.05938
  5 Cu   -0.01499   -0.06763   -0.10847
  6 Cu    0.01959   -0.02371    0.01261
  7 Cu   -0.00112   -0.03473   -0.07768
  8 Cu    0.00650   -0.00927   -0.02389
  9 Cu    0.02159   -0.00405   -0.03529
 10 Cu   -0.00601    0.00261   -0.05740
 11 Cu   -0.01472    0.00415   -0.02445
 12 Cu   -0.01011    0.00623    0.01114
 13 Cu   -0.02202    0.00253    0.03582
 14 Cu    0.00032    0.00176    0.05148
 15 Cu    0.00938   -0.00573    0.04678
 16 Cu    0.07266    0.00238   -0.00034
 17 Cu   -0.00689   -0.03919    0.11058
 18 Cu   -0.01992    0.02305   -0.01110
 19 Cu   -0.00327   -0.05388   -0.02493
 20 Cu    0.06563    0.13032    0.01472
 21 Cu   -0.06497   -0.11649    0.04745
 22 Cu    0.06622    0.20184   -0.55020
 23 Cu    0.00981    0.05728    0.06295
 24 Cu   -0.05153   -0.11871   -0.00892
 25 Cu    0.00388    0.06094   -0.03267
 26 Cu    0.00134    0.00448   -0.04652
 27 Cu   -0.01882    0.07199    0.04769
 28 Cu    0.00982   -0.00687   -0.00754
 29 Cu   -0.00395    0.00169   -0.03046
 30 Cu   -0.00853    0.00674    0.02791
 31 Cu   -0.00073   -0.00766    0.07391
 32 Cu   -0.01272    0.01255    0.12480
 33 Cu   -0.00150    0.03462    0.07274
 34 Cu    0.03253   -0.04677    0.18353
 35 Cu    0.02985   -0.02262    0.11870
 36 Cu   -0.05031   -0.00592   -0.14714
 37 Cu   -0.02504   -0.07554   -0.08840
 38 Cu   -0.07280   -0.04824    0.05443
 39 Cu    0.01307   -0.01146   -0.11487
 40 Cu    0.00031    0.00589   -0.07110
 41 Cu   -0.01024    0.00419   -0.04483
 42 Cu    0.00294   -0.00286    0.03708
 43 Cu    0.01233   -0.00521    0.02749
 44 Cu   -0.04116   -0.07229   -0.07015
 45 Cu   -0.00092   -0.00368    0.05004
 46 Cu   -0.02598   -0.05648    0.03276
 47 Cu   -0.01536    0.02270   -0.05959
 48 Cu   -0.01607   -0.01075    0.14804
 49 Cu    0.02336    0.05244   -0.08477
 50 Cu   -0.00198   -0.00427   -0.04601
 51 Cu    0.00480   -0.00414    0.05914
 52 Cu    0.01707    0.06568    0.10463
 53 Cu   -0.05476   -0.01196    0.12506
 54 Cl   -0.08786    0.05508    0.05127
 55 Cl    0.10545   -0.09504   -0.03981
 56 Cl   -0.51340    0.03378   -0.34715
 57 Cl    0.47797   -0.05466    0.34669
 58 Cl   -0.46070    0.10242    0.27506
 59 Cl    0.43144   -0.18325    0.09804
 60 Cl   -0.34306    0.42966   -0.33844
 61 Cl    0.28184   -0.40145    0.35951
 62 Cl   -0.35675    0.48360    0.29148
 63 Cl    0.43243   -0.47847   -0.32495

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.884824   -0.004540    9.914152    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.173031    2.271729   10.013943    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.294886   -0.041283    9.883793    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.587519    2.309418   10.055352    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.874067    3.026161   12.093955    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.574470    0.741098   12.091842    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.518233    3.014118   12.115050    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.207531    0.747898   12.083708    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.514899    1.512472   14.262430    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.824995    3.774548   14.264201    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895043    1.510417   14.257760    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.201984    3.778218   14.250470    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.893825   -0.001658   16.434671    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.195288    2.266893   16.420344    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.273482   -0.000180   16.418574    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.585302    2.265318   16.426825    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.893852    3.011079   18.629069    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.582411    0.745269   18.599478    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.500693    3.026096   18.568464    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.196636    0.756102   18.593783    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.468692    1.533699   20.658433    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.847050    3.764635   20.669682    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.903789    1.571106   20.645482    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.201349    3.823457   20.724776    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.547011    4.499893   10.020106    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.887674    4.559104    9.972592    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.207664    5.297143   12.093095    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.817611    5.285134   12.091531    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.126240    6.043151   14.249937    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.516907    6.040995   14.273992    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.505165    4.529235   16.422277    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892994    4.525311   16.427512    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.199276    5.303870   18.608851    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.808691    5.290709   18.601328    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.134931    6.036597   20.755319    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.525592    6.023476   20.827575    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.490196    0.013744    9.869162    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.811831    2.209381    9.959260    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.126023    3.023973   12.061397    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.820239    0.735556   12.078724    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.127964    1.516601   14.256473    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.434938    3.775705   14.260380    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.503395    0.000755   16.410991    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.818482    2.263199   16.434137    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.144415    3.013969   18.589830    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.812971    0.742237   18.590624    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.128001    1.478673   20.711840    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.431006    3.726588   20.626612    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.118239    4.458497   10.048432    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.438233    5.292948   12.089321    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.746745    6.041812   14.265427    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.124673    4.531439   16.427297    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.446065    5.296522   18.589897    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.721582    6.081750   20.804529    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.194563    2.601329   22.782356    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.798024    3.449525    7.901053    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.187035    4.471080   22.729760    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.827653    1.527437    7.963161    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.990526    5.303174    7.974682    ( 0.0000,  0.0000,  0.0000)
  59 Cl     2.936871    0.782991   22.728299    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.805607    4.834614   22.873495    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.200417    1.234498    7.796133    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.542508    5.733893    7.791849    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.390190    0.293899   22.922049    ( 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 14:34:43 -4463.375790  -1.40
iter:   2 14:35:32 -4456.099920  -1.59  -1.69
iter:   3 14:36:24 -4453.356751  -2.84  -2.02
iter:   4 14:37:12 -4453.508955  -3.26  -2.34
iter:   5 14:38:02 -4453.010063  -3.57  -2.31
iter:   6 14:39:04 -4452.960652  -3.65  -2.53
iter:   7 14:40:00 -4452.895879c -3.69  -2.65
iter:   8 14:41:04 -4452.894691c -4.36  -2.90
iter:   9 14:42:08 -4452.922869c -3.88  -2.95
iter:  10 14:42:58 -4452.912496c -5.09  -2.93
iter:  11 14:43:46 -4452.892833c -5.24  -3.00
iter:  12 14:44:35 -4452.884570c -4.49  -3.20
iter:  13 14:45:28 -4452.884621c -5.72  -3.48
iter:  14 14:46:18 -4452.884490c -5.82  -3.52
iter:  15 14:47:07 -4452.883245c -5.79  -3.57
iter:  16 14:47:55 -4452.884638c -6.21  -3.76
iter:  17 14:48:43 -4452.883803c -5.86  -3.64
iter:  18 14:49:30 -4452.883571c -6.14  -3.86
iter:  19 14:50:28 -4452.883469c -7.27  -4.20c
iter:  20 14:51:24 -4452.883425c -7.54c -4.26c

Converged after 20 iterations.

Dipole moment: (-24.198209, -14.981460, -0.017607) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +477.167576
Potential:     -509.858671
External:        +0.000000
XC:            -4419.190320
Entropy (-ST):   -0.649870
Local:           -0.677074
--------------------------
Free energy:   -4453.208360
Extrapolated:  -4452.883425

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.30468    1.69148
  0   331      0.47377    1.00532
  0   332      0.52384    0.75978
  0   333      0.54793    0.64997

  1   330      0.03446    1.97583
  1   331      0.16114    1.91679
  1   332      0.30593    1.68821
  1   333      0.41394    1.29543


Fermi level: 0.47484

No gap

Forces in eV/Ang:
  0 Cu    0.00916   -0.01612   -0.22546
  1 Cu    0.00713    0.06958   -0.14681
  2 Cu    0.14430    0.09642    0.09815
  3 Cu   -0.00398   -0.21905   -0.23611
  4 Cu    0.13352    0.07279    0.18362
  5 Cu    0.01000   -0.09211   -0.01189
  6 Cu   -0.00009   -0.02620    0.04553
  7 Cu   -0.01130    0.00884   -0.06929
  8 Cu    0.00022   -0.01994   -0.01294
  9 Cu    0.00644    0.00897    0.00637
 10 Cu   -0.00921   -0.01195   -0.04642
 11 Cu   -0.00397    0.01106    0.02717
 12 Cu   -0.01355   -0.00232    0.00405
 13 Cu   -0.00929   -0.00945   -0.00355
 14 Cu   -0.00149   -0.00080    0.04168
 15 Cu    0.00644   -0.01511    0.00971
 16 Cu    0.12732    0.12801   -0.39051
 17 Cu   -0.06405   -0.07696   -0.03999
 18 Cu    0.00117    0.02304   -0.04686
 19 Cu    0.10876   -0.09819   -0.12890
 20 Cu    0.06934    0.05430    0.17567
 21 Cu   -0.02172   -0.07590    0.16357
 22 Cu   -0.04808   -0.22790    0.13354
 23 Cu   -0.03634   -0.00553   -0.01141
 24 Cu   -0.05220   -0.03876   -0.16049
 25 Cu   -0.01559    0.00061   -0.03500
 26 Cu    0.02284   -0.01435    0.00825
 27 Cu   -0.08972    0.08709    0.11483
 28 Cu    0.01240    0.00197   -0.00137
 29 Cu   -0.00942    0.01393   -0.01037
 30 Cu   -0.00188    0.01890    0.01262
 31 Cu   -0.01183    0.01294    0.04692
 32 Cu   -0.00455    0.00686    0.03374
 33 Cu    0.01123   -0.00683    0.06325
 34 Cu   -0.01353    0.01250    0.22467
 35 Cu    0.16425    0.14414   -0.04872
 36 Cu   -0.14547   -0.12933    0.02969
 37 Cu    0.05458    0.01724    0.01304
 38 Cu   -0.12896   -0.11885    0.36490
 39 Cu   -0.00022   -0.00611   -0.03181
 40 Cu    0.01107   -0.01967   -0.03772
 41 Cu   -0.00436    0.01425   -0.00797
 42 Cu    0.00613   -0.01398    0.01461
 43 Cu    0.00211   -0.01199   -0.02994
 44 Cu   -0.13211   -0.07620   -0.18995
 45 Cu   -0.02672    0.01194   -0.00570
 46 Cu    0.01904   -0.00402    0.04932
 47 Cu   -0.00024    0.22382    0.25898
 48 Cu    0.03291    0.24330   -0.19235
 49 Cu    0.04953    0.07299    0.04017
 50 Cu    0.00299   -0.00044   -0.03545
 51 Cu    0.00911    0.01138    0.04294
 52 Cu   -0.00300    0.09097    0.00928
 53 Cu   -0.13793   -0.09769   -0.09674
 54 Cl   -0.08321   -0.01511   -0.19040
 55 Cl    0.07423    0.00845    0.18602
 56 Cl   -0.31279    0.18807   -0.29551
 57 Cl    0.26798   -0.16698    0.27903
 58 Cl   -0.27611    0.17818    0.23368
 59 Cl    0.29736   -0.19952   -0.16389
 60 Cl   -0.01815   -0.11129   -0.10946
 61 Cl    0.00293    0.09408    0.14154
 62 Cl   -0.04671   -0.10807    0.14812
 63 Cl    0.07087    0.11252   -0.16154

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.885606   -0.005402    9.876115    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.177038    2.287318   10.002811    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.310342   -0.036934    9.881064    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.591689    2.309075   10.074534    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.884646    3.036924   12.109247    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.574207    0.729703   12.078690    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.520391    3.009881   12.118711    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.206542    0.745507   12.069628    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.515616    1.510239   14.258941    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.826720    3.774986   14.263190    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.893897    1.509666   14.248505    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.201005    3.779491   14.250643    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.891601   -0.001386   16.435296    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.193153    2.266206   16.421727    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.273300   -0.000214   16.425673    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.586627    2.263285   16.429982    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.907293    3.024784   18.599283    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.576479    0.735223   18.606198    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.498609    3.030121   18.564695    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.205718    0.742835   18.583253    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.475993    1.547867   20.668648    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.842326    3.748494   20.681832    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.906796    1.564010   20.632517    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.199809    3.827887   20.729713    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.541633    4.487636   10.012259    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.887428    4.564109    9.965960    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.209624    5.297340   12.088177    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.810268    5.297544   12.100633    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.128310    6.042815   14.249815    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.515479    6.041976   14.271412    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.504155    4.531238   16.425901    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892111    4.526031   16.436966    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.198085    5.306734   18.624402    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.809386    5.293360   18.614533    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.133969    6.037174   20.792205    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.543410    6.032313   20.838928    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.475280    0.007438    9.856734    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.814528    2.205658    9.953541    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.112432    3.010753   12.088493    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.820902    0.732715   12.063866    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.128701    1.514893   14.248098    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.433788    3.777413   14.257496    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.504350   -0.000288   16.414551    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.819120    2.261583   16.433830    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.133941    3.002897   18.573388    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.810695    0.741836   18.596073    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.128119    1.473794   20.720374    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.426316    3.727963   20.609319    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.114767    4.460478   10.070139    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.442673    5.302375   12.082954    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.746977    6.041604   14.259360    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.125672    4.532010   16.436022    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.447214    5.307415   18.602148    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.706235    6.077846   20.808321    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.185000    2.599751   22.779838    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.806947    3.450457    7.904974    ( 0.0000,  0.0000,  0.0000)
  56 Cl     9.077617    4.479718   22.698204    ( 0.0000,  0.0000,  0.0000)
  57 Cl     1.930486    1.517463    7.993947    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.890724    5.314623    8.003999    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.039001    0.781136   22.689326    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.778903    4.844380   22.833651    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.221613    1.222846    7.839572    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.516806    5.744360    7.833264    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.423504    0.281812   22.878233    ( 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 14:52:40 -4454.877356  -2.04
iter:   2 14:53:29 -4453.247582  -2.48  -2.12
iter:   3 14:54:18 -4453.162512  -3.86  -2.53
iter:   4 14:55:20 -4453.126915c -4.15  -2.65
iter:   5 14:56:10 -4453.079508c -4.01  -2.71
iter:   6 14:56:59 -4453.078390c -3.82  -2.85
iter:   7 14:57:49 -4453.079043c -4.21  -2.89
iter:   8 14:58:50 -4453.061304c -4.94  -3.00
iter:   9 14:59:48 -4453.065608c -5.26  -3.25
iter:  10 15:00:40 -4453.068500c -5.12  -3.17
iter:  11 15:01:28 -4453.058967c -5.27  -3.17
iter:  12 15:02:17 -4453.058943c -6.07  -3.72
iter:  13 15:03:08 -4453.058776c -5.15  -3.68
iter:  14 15:04:00 -4453.058337c -6.24  -3.90
iter:  15 15:04:48 -4453.058303c -6.98  -4.18c
iter:  16 15:05:39 -4453.058286c -6.19  -4.23c
iter:  17 15:06:26 -4453.058280c -7.15  -4.43c
iter:  18 15:07:14 -4453.058265c -7.98c -4.61c

Converged after 18 iterations.

Dipole moment: (-22.075191, -15.189417, -0.008148) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +483.156704
Potential:     -514.525884
External:        +0.000000
XC:            -4420.644545
Entropy (-ST):   -0.656541
Local:           -0.716268
--------------------------
Free energy:   -4453.386535
Extrapolated:  -4453.058265

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.36376    1.67051
  0   331      0.53480    0.95648
  0   332      0.57741    0.74890
  0   333      0.60353    0.63107

  1   330      0.10156    1.97174
  1   331      0.22991    1.90164
  1   332      0.38068    1.62125
  1   333      0.44858    1.36924


Fermi level: 0.52609

No gap

Forces in eV/Ang:
  0 Cu    0.00673   -0.02652   -0.14594
  1 Cu   -0.03017    0.00574   -0.08771
  2 Cu    0.10008    0.08757    0.18117
  3 Cu   -0.05339   -0.13900   -0.18288
  4 Cu    0.07849    0.03283    0.09381
  5 Cu    0.03204   -0.04046    0.02086
  6 Cu   -0.01619   -0.00386    0.00983
  7 Cu   -0.02298    0.03255   -0.06869
  8 Cu   -0.00477   -0.01862   -0.00922
  9 Cu   -0.01391    0.01786    0.05028
 10 Cu   -0.00364   -0.01760   -0.02653
 11 Cu    0.01133    0.01350    0.06353
 12 Cu   -0.00934   -0.01001   -0.00582
 13 Cu    0.01370   -0.01824   -0.05489
 14 Cu   -0.01030   -0.00428    0.01309
 15 Cu   -0.00338   -0.01995   -0.03993
 16 Cu    0.03386    0.03062   -0.19174
 17 Cu   -0.01519   -0.00891   -0.05693
 18 Cu    0.01814    0.00128   -0.01010
 19 Cu    0.06871   -0.02876   -0.03590
 20 Cu    0.00872   -0.02272    0.10333
 21 Cu    0.02031   -0.00299    0.09882
 22 Cu   -0.07707   -0.04996   -0.13128
 23 Cu   -0.07776   -0.04498   -0.10516
 24 Cu   -0.00199    0.02842   -0.10042
 25 Cu   -0.03896   -0.02109    0.01501
 26 Cu    0.02457   -0.02807    0.01330
 27 Cu   -0.06406    0.02828    0.04610
 28 Cu    0.00704    0.00982    0.00399
 29 Cu   -0.01285    0.01378    0.02227
 30 Cu    0.00264    0.01694    0.00793
 31 Cu   -0.01128    0.03891   -0.01213
 32 Cu    0.01003    0.01332   -0.00627
 33 Cu    0.02596   -0.03522    0.06808
 34 Cu   -0.00365    0.02057    0.15670
 35 Cu    0.09688    0.10174   -0.14046
 36 Cu   -0.09274   -0.10795    0.11242
 37 Cu    0.09025    0.05467    0.10505
 38 Cu   -0.03786   -0.04496    0.21118
 39 Cu   -0.01217   -0.01360    0.00720
 40 Cu    0.01128   -0.04101    0.01408
 41 Cu    0.00305    0.01811    0.03524
 42 Cu    0.01352   -0.01528   -0.02624
 43 Cu   -0.01317   -0.01442   -0.06670
 44 Cu   -0.07759   -0.03368   -0.08720
 45 Cu   -0.02758    0.02745   -0.00781
 46 Cu    0.03832    0.01560   -0.00537
 47 Cu    0.06261    0.12579    0.17102
 48 Cu    0.05676    0.16177   -0.13620
 49 Cu    0.01636    0.01767    0.06537
 50 Cu    0.00911    0.00166   -0.00900
 51 Cu    0.00384    0.01625    0.02417
 52 Cu   -0.03034    0.03989   -0.01444
 53 Cu   -0.09519   -0.09220   -0.19637
 54 Cl   -0.07906   -0.04558   -0.16448
 55 Cl    0.05945    0.03728    0.15765
 56 Cl   -0.18235    0.21361   -0.18970
 57 Cl    0.12897   -0.15360    0.18096
 58 Cl   -0.14944    0.15207    0.13245
 59 Cl    0.20103   -0.26649    0.10984
 60 Cl    0.10506   -0.31802    0.04928
 61 Cl   -0.08770    0.28420   -0.02284
 62 Cl    0.05047   -0.33068    0.02767
 63 Cl   -0.05424    0.35890   -0.02860

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.886921   -0.009714    9.827610    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.176212    2.299302    9.984971    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.333098   -0.023362    9.903067    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.587402    2.299012   10.080303    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.900829    3.048985   12.130133    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.578745    0.716977   12.069757    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.519804    3.006465   12.121589    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.202391    0.748101   12.048524    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.515503    1.506089   14.254655    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.825794    3.777852   14.269915    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.892671    1.506754   14.237590    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.202080    3.782337   14.259778    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.888634   -0.002642   16.434904    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.193772    2.263060   16.414495    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.271481   -0.000928   16.432853    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.587021    2.258906   16.426232    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.919308    3.036888   18.558661    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.571429    0.728034   18.605577    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.499525    3.033065   18.561697    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.220275    0.730244   18.573558    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.481163    1.554660   20.686427    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.841687    3.736739   20.701477    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.899905    1.560353   20.591883    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.187397    3.825620   20.717710    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.538472    4.482751    9.996424    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.881404    4.566179    9.963886    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.214380    5.293471   12.085186    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.797354    5.309683   12.111097    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.130815    6.043989   14.250265    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.512442    6.044473   14.272892    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.503735    4.534979   16.430120    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.889990    4.532368   16.441964    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.198829    5.311110   18.636646    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.813732    5.290479   18.635005    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.133049    6.040600   20.841618    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.567201    6.050269   20.828931    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.454377   -0.009573    9.862119    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.829166    2.209617    9.964644    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.099729    2.996612   12.130530    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.819550    0.728272   12.052346    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.130714    1.507589   14.244035    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.433429    3.781231   14.260670    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.507192   -0.003077   16.413167    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.817522    2.258307   16.424192    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.117928    2.990586   18.552794    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.805321    0.745533   18.600299    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.133816    1.471232   20.725021    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.431683    3.736784   20.602405    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.118507    4.474639   10.083011    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.447060    5.310486   12.085111    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.748603    6.041733   14.253512    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.126805    4.534580   16.446212    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.443468    5.319643   18.611328    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.683879    6.063927   20.784663    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.166433    2.592837   22.761378    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.822175    3.455748    7.924477    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.971897    4.522013   22.657542    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.023198    1.482597    8.033254    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.796981    5.352528    8.036700    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.142536    0.736974   22.678752    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.766064    4.815982   22.808125    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.232399    1.242435    7.871512    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.498077    5.715259    7.871514    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.448130    0.315313   22.838489    ( 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 15:08:29 -4453.953920  -1.95
iter:   2 15:09:29 -4453.421673  -2.87  -2.28
iter:   3 15:10:18 -4453.367565  -3.71  -2.47
iter:   4 15:11:06 -4453.277629c -4.28  -2.55
iter:   5 15:11:53 -4453.234219c -3.29  -2.68
iter:   6 15:12:42 -4453.243451c -4.02  -2.80
iter:   7 15:13:30 -4453.213237c -4.14  -2.85
iter:   8 15:14:17 -4453.204275c -5.34  -3.04
iter:   9 15:15:15 -4453.219505c -4.57  -3.17
iter:  10 15:16:09 -4453.208722c -5.18  -3.03
iter:  11 15:16:57 -4453.202572c -5.60  -3.22
iter:  12 15:17:46 -4453.202408c -5.15  -3.48
iter:  13 15:18:35 -4453.200522c -5.50  -3.49
iter:  14 15:19:23 -4453.200417c -6.67  -3.94
iter:  15 15:20:27 -4453.200413c -6.60  -3.98
iter:  16 15:21:18 -4453.200268c -6.12  -4.09c
iter:  17 15:22:07 -4453.200298c -6.93  -4.22c
iter:  18 15:23:09 -4453.200266c -7.72c -4.27c

Converged after 18 iterations.

Dipole moment: (-21.478193, -15.513240, -0.023688) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +488.737578
Potential:     -518.925725
External:        +0.000000
XC:            -4422.010494
Entropy (-ST):   -0.658911
Local:           -0.672169
--------------------------
Free energy:   -4453.529722
Extrapolated:  -4453.200266

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.41322    1.65382
  0   331      0.58535    0.92147
  0   332      0.62696    0.72087
  0   333      0.65068    0.61547

  1   330      0.15906    1.96757
  1   331      0.28609    1.88910
  1   332      0.44935    1.53796
  1   333      0.48434    1.40227


Fermi level: 0.56961

No gap

Forces in eV/Ang:
  0 Cu   -0.00206   -0.02554    0.04908
  1 Cu   -0.03616   -0.05467    0.02170
  2 Cu   -0.06759   -0.00818    0.12640
  3 Cu   -0.07129    0.04763    0.02490
  4 Cu   -0.03224   -0.02374   -0.05974
  5 Cu    0.03756    0.04961    0.06353
  6 Cu   -0.02094    0.02543   -0.02645
  7 Cu   -0.02680    0.02949   -0.02173
  8 Cu   -0.00697   -0.00712   -0.02486
  9 Cu   -0.02218    0.01948    0.06377
 10 Cu    0.00777   -0.01309   -0.00562
 11 Cu    0.02053    0.00719    0.06284
 12 Cu    0.00967   -0.01246    0.00025
 13 Cu    0.02206   -0.02032   -0.06523
 14 Cu   -0.01124   -0.00083   -0.01462
 15 Cu   -0.00816   -0.00865   -0.06542
 16 Cu   -0.07766   -0.02509    0.01198
 17 Cu    0.01034    0.03904   -0.11502
 18 Cu    0.02161   -0.02605    0.02775
 19 Cu    0.00123    0.03855    0.02663
 20 Cu   -0.07292   -0.08338   -0.02825
 21 Cu    0.04221    0.06278   -0.01571
 22 Cu   -0.02043   -0.04996    0.13518
 23 Cu   -0.03712   -0.02371   -0.12131
 24 Cu    0.04644    0.07285    0.03542
 25 Cu   -0.03045   -0.01940    0.07762
 26 Cu    0.00742   -0.03286    0.02711
 27 Cu    0.01604   -0.05656   -0.03719
 28 Cu   -0.01091    0.01138   -0.00177
 29 Cu   -0.00244    0.00216    0.04751
 30 Cu    0.00702    0.00642    0.02150
 31 Cu   -0.00344    0.03452   -0.05821
 32 Cu    0.02065    0.01196   -0.07347
 33 Cu    0.03276   -0.03015    0.02339
 34 Cu   -0.02508    0.07377    0.04651
 35 Cu   -0.07067   -0.01291   -0.08269
 36 Cu    0.07742    0.02125    0.10033
 37 Cu    0.04428    0.03635    0.13609
 38 Cu    0.08195    0.06271   -0.06408
 39 Cu   -0.01857   -0.01489    0.06705
 40 Cu    0.00236   -0.03696    0.05778
 41 Cu    0.00575    0.00791    0.06142
 42 Cu    0.00293   -0.00456   -0.05361
 43 Cu   -0.01993   -0.00795   -0.06477
 44 Cu    0.02703    0.02244    0.06628
 45 Cu   -0.00700    0.03566   -0.02603
 46 Cu    0.03493    0.00601   -0.05524
 47 Cu    0.06483   -0.03139    0.00085
 48 Cu    0.05410   -0.01470    0.01778
 49 Cu   -0.02947   -0.05134    0.08319
 50 Cu    0.01026   -0.00058    0.01576
 51 Cu   -0.00781    0.01126    0.00410
 52 Cu   -0.04293   -0.04764   -0.05786
 53 Cu    0.07395    0.00258   -0.12725
 54 Cl   -0.06392   -0.02219   -0.03726
 55 Cl    0.04800    0.01469    0.04372
 56 Cl   -0.04514    0.14587   -0.01961
 57 Cl   -0.01128   -0.06076   -0.03544
 58 Cl    0.00589    0.04229   -0.03379
 59 Cl    0.05343   -0.11428   -0.12350
 60 Cl   -0.00271   -0.13079    0.04610
 61 Cl    0.00528    0.14048   -0.03957
 62 Cl   -0.04238   -0.16441    0.03358
 63 Cl    0.05046    0.15593   -0.05096

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.886964   -0.013284    9.823093    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.172485    2.296024    9.982728    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.330517   -0.021038    9.921047    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.578903    2.299657   10.080577    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.901394    3.049156   12.129043    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.583620    0.719367   12.075273    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.517440    3.008423   12.119733    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.198696    0.751744   12.042241    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.514728    1.504450   14.251045    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.823375    3.780510   14.277828    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.893234    1.504766   14.234723    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204394    3.783670   14.268270    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.889127   -0.004207   16.435017    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.196093    2.260261   16.406407    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.269976   -0.001112   16.432943    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.586285    2.257167   16.418785    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.914283    3.037555   18.548954    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.570942    0.730225   18.592320    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.502018    3.030927   18.563668    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.223850    0.731342   18.573230    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.474952    1.547374   20.688216    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.845705    3.740843   20.704841    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.896310    1.551403   20.602339    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.181208    3.822873   20.702664    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.542255    4.489357    9.995928    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.877004    4.564559    9.971731    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.216143    5.289071   12.087862    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.796148    5.306389   12.110171    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.130109    6.045414   14.250046    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.511646    6.045240   14.278114    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.504420    4.536468   16.433353    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.889158    4.537170   16.437045    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.201125    5.313095   18.630782    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.818110    5.286759   18.641286    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.130026    6.049339   20.856867    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.564633    6.053150   20.818028    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.458288   -0.011269    9.874048    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.836651    2.214100    9.981170    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.105134    2.999938   12.134297    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.817345    0.725966   12.057640    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.131397    1.502285   14.249178    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.433930    3.782804   14.267637    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.507964   -0.004154   16.407362    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.815177    2.256822   16.415393    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.116819    2.990177   18.554510    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.803470    0.750194   18.597937    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.138654    1.471258   20.720215    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.439542    3.737885   20.605292    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.125489    4.478403   10.084316    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.445133    5.306996   12.095048    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.749996    6.041662   14.253824    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.126222    4.536309   16.448774    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.438200    5.317394   18.606420    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.687308    6.060946   20.766460    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.155286    2.589674   22.752244    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.831071    3.457599    7.934495    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.949337    4.547573   22.645015    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.036997    1.467770    8.039138    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.782257    5.366290    8.040994    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.165325    0.713833   22.661606    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.762042    4.798862   22.807234    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.235948    1.259207    7.874515    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.488427    5.694640    7.883372    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.460106    0.335774   22.824175    ( 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 15:24:48 -4453.365740  -2.73
iter:   2 15:25:55 -4453.444043  -3.53  -2.66
iter:   3 15:26:56 -4453.290219c -4.02  -2.58
iter:   4 15:27:49 -4453.258324c -5.11  -2.88
iter:   5 15:28:39 -4453.279591c -4.01  -3.01
iter:   6 15:29:32 -4453.244188c -4.60  -2.89
iter:   7 15:30:33 -4453.247949c -4.99  -3.32
iter:   8 15:31:29 -4453.244034c -5.32  -3.25
iter:   9 15:32:34 -4453.241733c -6.21  -3.40
iter:  10 15:33:27 -4453.241907c -5.30  -3.62
iter:  11 15:34:16 -4453.241446c -6.17  -3.82
iter:  12 15:35:05 -4453.241374c -6.73  -4.05c
iter:  13 15:35:55 -4453.241348c -5.91  -4.05c
iter:  14 15:36:44 -4453.241432c -6.49  -4.23c
iter:  15 15:37:34 -4453.241311c -6.63  -4.36c
iter:  16 15:38:22 -4453.241285c -7.26  -4.59c
iter:  17 15:39:10 -4453.241295c -7.65c -4.64c

Converged after 17 iterations.

Dipole moment: (-20.929730, -15.361802, -0.006443) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +490.337097
Potential:     -520.139673
External:        +0.000000
XC:            -4422.389545
Entropy (-ST):   -0.659171
Local:           -0.719589
--------------------------
Free energy:   -4453.570880
Extrapolated:  -4453.241295

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.41806    1.66149
  0   331      0.59417    0.91507
  0   332      0.63455    0.72061
  0   333      0.65883    0.61287

  1   330      0.16902    1.96679
  1   331      0.29156    1.89124
  1   332      0.46390    1.51259
  1   333      0.49560    1.38656


Fermi level: 0.57715

No gap

Forces in eV/Ang:
  0 Cu   -0.00717   -0.00684    0.07705
  1 Cu   -0.02182   -0.03533    0.01940
  2 Cu   -0.06971   -0.02386    0.07587
  3 Cu   -0.02604    0.03051    0.00973
  4 Cu   -0.02955   -0.02007   -0.03601
  5 Cu    0.01496    0.02962    0.05143
  6 Cu   -0.00863    0.01716   -0.00368
  7 Cu   -0.01205    0.00114    0.00493
  8 Cu   -0.00450   -0.00002   -0.03050
  9 Cu   -0.00494    0.00374    0.02296
 10 Cu    0.00959    0.00121   -0.00045
 11 Cu    0.00681   -0.00232    0.02223
 12 Cu    0.01507   -0.00828    0.00358
 13 Cu    0.00795   -0.00644   -0.02533
 14 Cu   -0.01113    0.00021   -0.01790
 15 Cu   -0.00720    0.00602   -0.04242
 16 Cu   -0.05474   -0.04995    0.05255
 17 Cu    0.03293    0.03701   -0.06107
 18 Cu    0.01009   -0.01742    0.00849
 19 Cu   -0.02824    0.03310    0.02868
 20 Cu   -0.02986   -0.04205   -0.05038
 21 Cu    0.02165    0.03616   -0.01921
 22 Cu   -0.04374    0.05233   -0.06626
 23 Cu    0.00062   -0.01355   -0.08574
 24 Cu    0.03217    0.04261    0.04424
 25 Cu   -0.01149   -0.01704    0.07209
 26 Cu    0.00521   -0.01032    0.04365
 27 Cu    0.02042   -0.03235   -0.02016
 28 Cu   -0.01541    0.00686   -0.00482
 29 Cu    0.00536   -0.00541    0.03011
 30 Cu    0.00369   -0.00172    0.03158
 31 Cu    0.00319    0.00898   -0.03364
 32 Cu    0.01019    0.00543   -0.08523
 33 Cu    0.01758   -0.00188    0.00373
 34 Cu    0.00644    0.03139   -0.02756
 35 Cu   -0.09929   -0.06009   -0.06490
 36 Cu    0.08290    0.04813    0.06079
 37 Cu    0.00026    0.01696    0.08576
 38 Cu    0.05178    0.04315   -0.03121
 39 Cu   -0.00622   -0.00525    0.08318
 40 Cu   -0.00407   -0.00373    0.02635
 41 Cu    0.00293   -0.00696    0.03828
 42 Cu   -0.00293    0.00277   -0.03241
 43 Cu   -0.00734    0.00126   -0.01920
 44 Cu    0.02913    0.01829    0.04630
 45 Cu   -0.00448    0.01194   -0.04026
 46 Cu    0.01277    0.01441   -0.06477
 47 Cu    0.04184   -0.04784   -0.03719
 48 Cu    0.02986   -0.01215    0.00974
 49 Cu   -0.02402   -0.02870    0.06666
 50 Cu    0.00698   -0.00353    0.01637
 51 Cu   -0.00962   -0.00338    0.00440
 52 Cu   -0.02219   -0.02712   -0.03793
 53 Cu    0.06893    0.02259   -0.08721
 54 Cl   -0.04625   -0.02108    0.01095
 55 Cl    0.03187    0.01482   -0.01474
 56 Cl   -0.01239    0.08447    0.04964
 57 Cl   -0.03918   -0.00876   -0.05347
 58 Cl    0.04140   -0.00605   -0.05597
 59 Cl    0.02135   -0.09836    0.05377
 60 Cl   -0.07311   -0.01053    0.02224
 61 Cl    0.07965    0.01090   -0.02203
 62 Cl   -0.09867   -0.02767    0.03585
 63 Cl    0.10796    0.03286   -0.05820

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.885942   -0.016631    9.831615    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.166804    2.288632    9.981839    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.319642   -0.021563    9.946104    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.569484    2.298884   10.073626    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.899336    3.046776   12.125903    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.588981    0.724273   12.087900    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.514513    3.012062   12.119009    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.194530    0.754342   12.039429    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.513498    1.503275   14.244056    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.821292    3.782738   14.286050    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.895002    1.503673   14.232850    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.206728    3.784151   14.277167    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.891787   -0.006499   16.435772    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.198586    2.257526   16.397753    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.267319   -0.001181   16.430450    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.584740    2.257074   16.407799    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.904626    3.031665   18.544924    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.574979    0.736483   18.573226    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.505272    3.027083   18.565226    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.223028    0.736159   18.575290    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.467887    1.536537   20.684588    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.851207    3.748686   20.706705    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.885671    1.549765   20.601977    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.177288    3.818647   20.679634    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.548640    4.500140    9.999408    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.872366    4.560410    9.987738    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.218332    5.284565   12.097324    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.797269    5.300299   12.108597    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.127268    6.047390   14.249059    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.512031    6.045022   14.285842    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.505459    4.537275   16.440300    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.889020    4.541447   16.429166    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.204033    5.314878   18.612689    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.823590    5.284033   18.645452    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.129225    6.059480   20.862460    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.549123    6.047626   20.798905    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.471958   -0.006995    9.892645    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.841753    2.220033   10.005109    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.114497    3.007073   12.138199    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.815078    0.724058   12.075065    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.131303    1.498529   14.256115    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.434679    3.782672   14.277712    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.507924   -0.004533   16.398961    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.812729    2.256099   16.406779    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.118535    2.992068   18.559606    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.801287    0.755071   18.589199    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.143815    1.473999   20.707248    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.451149    3.736798   20.609949    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.135497    4.484989   10.078959    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.441023    5.301356   12.113218    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.751946    6.041038   14.256336    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.124454    4.536909   16.451112    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.431522    5.313012   18.596366    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.698685    6.060845   20.739396    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.140210    2.584596   22.744176    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.842471    3.460699    7.942163    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.940191    4.580140   22.641848    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.032390    1.454238    8.037624    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.786149    5.377102    8.036996    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.176349    0.678858   22.661486    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.749418    4.785468   22.811483    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.249438    1.272357    7.871949    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.467566    5.676768    7.895358    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.483695    0.354738   22.806967    ( 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 15:40:24 -4454.275041  -2.39
iter:   2 15:41:12 -4453.633794  -2.62  -2.22
iter:   3 15:41:59 -4453.326754  -4.04  -2.51
iter:   4 15:42:47 -4453.314991c -5.14  -2.82
iter:   5 15:43:34 -4453.285213c -4.39  -2.85
iter:   6 15:44:22 -4453.281486c -4.25  -3.06
iter:   7 15:45:10 -4453.278032c -4.62  -3.14
iter:   8 15:45:58 -4453.277890c -5.37  -3.44
iter:   9 15:46:45 -4453.280396c -5.31  -3.52
iter:  10 15:47:33 -4453.278851c -7.01  -3.40
iter:  11 15:48:20 -4453.276797c -6.21  -3.48
iter:  12 15:49:08 -4453.276843c -6.10  -3.81
iter:  13 15:49:56 -4453.276726c -6.65  -3.94
iter:  14 15:51:07 -4453.276688c -5.97  -4.06c
iter:  15 15:52:18 -4453.276654c -7.33  -4.27c
iter:  16 15:53:07 -4453.276634c -7.52c -4.46c

Converged after 16 iterations.

Dipole moment: (-19.663636, -15.426955, 0.001270) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +489.774689
Potential:     -519.638250
External:        +0.000000
XC:            -4422.354444
Entropy (-ST):   -0.658751
Local:           -0.729254
--------------------------
Free energy:   -4453.606009
Extrapolated:  -4453.276634

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.40180    1.67783
  0   331      0.58412    0.91370
  0   332      0.62236    0.72920
  0   333      0.64738    0.61763

  1   330      0.15941    1.96655
  1   331      0.27680    1.89571
  1   332      0.45649    1.50172
  1   333      0.48955    1.36817


Fermi level: 0.56681

No gap

Forces in eV/Ang:
  0 Cu   -0.00272    0.01411    0.04155
  1 Cu    0.01509    0.00840   -0.00607
  2 Cu   -0.03834   -0.02863    0.01921
  3 Cu    0.01409    0.00433    0.01463
  4 Cu   -0.01714   -0.01221   -0.00133
  5 Cu   -0.01644    0.00426    0.01589
  6 Cu    0.00260    0.00393    0.01890
  7 Cu    0.00987   -0.02072    0.02906
  8 Cu   -0.00306    0.01187   -0.01612
  9 Cu    0.00977   -0.00812   -0.02439
 10 Cu    0.00625    0.01222    0.00728
 11 Cu   -0.00247   -0.01198   -0.02626
 12 Cu    0.01509    0.00435    0.00114
 13 Cu   -0.01134    0.00707    0.02929
 14 Cu    0.00118    0.00924   -0.01929
 15 Cu    0.00295    0.01357    0.00199
 16 Cu   -0.00514   -0.01690    0.00909
 17 Cu    0.01611    0.00284   -0.01654
 18 Cu   -0.00347   -0.00338   -0.01575
 19 Cu   -0.02352    0.00234   -0.00469
 20 Cu    0.01930    0.02502   -0.03622
 21 Cu   -0.00660   -0.01041    0.00038
 22 Cu   -0.00995    0.01401    0.00586
 23 Cu    0.04447    0.00402   -0.01066
 24 Cu   -0.01165   -0.01468    0.02153
 25 Cu    0.02615   -0.00679    0.04329
 26 Cu    0.00337    0.00871    0.04913
 27 Cu    0.01565   -0.00066    0.00955
 28 Cu   -0.01519   -0.00593   -0.00075
 29 Cu    0.01533   -0.01177    0.00277
 30 Cu    0.00418   -0.01341    0.01563
 31 Cu    0.00216   -0.03096    0.01347
 32 Cu   -0.00730   -0.01174   -0.07106
 33 Cu   -0.00440    0.02437   -0.01523
 34 Cu    0.00888   -0.00935   -0.05871
 35 Cu   -0.05855   -0.06115   -0.02177
 36 Cu    0.04754    0.05733    0.00700
 37 Cu   -0.04733   -0.00613    0.00704
 38 Cu    0.00908    0.01183   -0.00700
 39 Cu    0.01041    0.01322    0.06853
 40 Cu   -0.00477    0.02921   -0.01548
 41 Cu   -0.00357   -0.01328   -0.00181
 42 Cu   -0.01694    0.01050   -0.00131
 43 Cu    0.00288    0.01076    0.02608
 44 Cu    0.01520    0.00894    0.00518
 45 Cu   -0.00235   -0.00904   -0.04851
 46 Cu   -0.02116    0.01695   -0.04971
 47 Cu   -0.01930    0.00398    0.00594
 48 Cu   -0.00243   -0.00786    0.01198
 49 Cu   -0.00949   -0.00063    0.02249
 50 Cu   -0.00127   -0.00834    0.01231
 51 Cu   -0.00629   -0.01367   -0.00363
 52 Cu    0.00753    0.00176   -0.00588
 53 Cu    0.03049    0.02443   -0.03652
 54 Cl   -0.02043   -0.01694    0.00615
 55 Cl    0.01330    0.01583    0.00242
 56 Cl    0.04194   -0.02306    0.02209
 57 Cl   -0.03908    0.00341   -0.01941
 58 Cl    0.05099   -0.01111   -0.01211
 59 Cl   -0.05248    0.01493   -0.01443
 60 Cl   -0.11782    0.03151   -0.06454
 61 Cl    0.11301   -0.03501    0.07978
 62 Cl   -0.09532    0.03470    0.09888
 63 Cl    0.11103   -0.03167   -0.09862

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.885256   -0.016691    9.841611    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.165729    2.285495    9.980449    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.309856   -0.024890    9.962493    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.565884    2.298317   10.070720    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.896275    3.043758   12.123985    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.589723    0.727566   12.096697    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.513130    3.014500   12.120773    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.193683    0.753559   12.041903    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.512435    1.504202   14.239092    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.821215    3.783014   14.287469    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.896601    1.504472   14.233233    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.207781    3.782959   14.278700    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.894933   -0.007064   16.436139    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.198581    2.256937   16.396796    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.266287    0.000007   16.426565    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.584371    2.258551   16.402476    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.899060    3.027047   18.543158    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.578522    0.739928   18.560710    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.506670    3.024612   18.564184    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.220205    0.739028   18.575526    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.466407    1.533662   20.679050    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.853413    3.751895   20.707945    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.879596    1.548594   20.606521    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.180524    3.816502   20.666427    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.550265    4.504154   10.003126    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.873326    4.556996   10.001375    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.219850    5.283148   12.108148    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.799630    5.296737   12.108932    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.124007    6.047613   14.248611    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.514122    6.043543   14.290167    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.506611    4.535999   16.445074    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.889081    4.539813   16.426565    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.204614    5.314098   18.594508    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.825794    5.285240   18.645316    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.129424    6.063601   20.857363    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.534984    6.038211   20.785349    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.484123    0.001619    9.904291    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.838821    2.222862   10.018571    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.120605    3.012377   12.138869    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.815167    0.724922   12.092479    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.130788    1.500026   14.258148    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.434649    3.781152   14.282637    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.505744   -0.003487   16.394398    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.811710    2.257044   16.405227    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.121089    2.994438   18.562883    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.799899    0.756632   18.578715    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.143808    1.477872   20.694408    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.454595    3.738270   20.615663    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.140567    4.487980   10.076469    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.437829    5.298130   12.125385    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.752719    6.039708   14.259317    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.122859    4.535707   16.451331    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.429011    5.310777   18.589962    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.707856    6.063209   20.719946    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.130320    2.580054   22.738849    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.849787    3.464010    7.948424    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.945163    4.593412   22.643333    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.021799    1.447291    8.033333    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.797825    5.381079    8.032381    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.171003    0.663990   22.659712    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.732331    4.778111   22.807735    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.266529    1.279904    7.878668    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.448812    5.667747    7.911340    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.505189    0.364316   22.788834    ( 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 15:54:22 -4453.851761  -2.68
iter:   2 15:55:11 -4453.566766  -2.85  -2.33
iter:   3 15:56:00 -4453.341037  -4.14  -2.56
iter:   4 15:56:51 -4453.327814c -5.37  -2.88
iter:   5 15:57:38 -4453.308386c -4.74  -2.93
iter:   6 15:58:27 -4453.297495c -4.30  -3.08
iter:   7 15:59:25 -4453.296549c -5.05  -3.25
iter:   8 16:00:15 -4453.295834c -5.44  -3.44
iter:   9 16:01:03 -4453.294654c -5.82  -3.47
iter:  10 16:01:51 -4453.294549c -6.60  -3.75
iter:  11 16:02:39 -4453.294353c -6.57  -3.74
iter:  12 16:03:27 -4453.294857c -6.20  -3.87
iter:  13 16:04:33 -4453.294553c -6.21  -3.75
iter:  14 16:05:31 -4453.294353c -7.30  -4.07c
iter:  15 16:06:24 -4453.294301c -7.18  -4.31c
iter:  16 16:07:12 -4453.294316c -7.86c -4.36c

Converged after 16 iterations.

Dipole moment: (-18.769951, -15.724159, 0.007434) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +489.845687
Potential:     -519.650534
External:        +0.000000
XC:            -4422.441924
Entropy (-ST):   -0.658465
Local:           -0.718312
--------------------------
Free energy:   -4453.623549
Extrapolated:  -4453.294316

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.38834    1.68802
  0   331      0.57460    0.91310
  0   332      0.61138    0.73541
  0   333      0.63605    0.62487

  1   330      0.15385    1.96518
  1   331      0.26703    1.89583
  1   332      0.44735    1.49987
  1   333      0.48059    1.36526


Fermi level: 0.55718

No gap

Forces in eV/Ang:
  0 Cu    0.00464    0.01818   -0.00585
  1 Cu    0.01543    0.01984   -0.00834
  2 Cu    0.01212   -0.00901    0.00245
  3 Cu    0.03051   -0.01986   -0.00082
  4 Cu    0.00366   -0.00599    0.01858
  5 Cu   -0.02164   -0.01551   -0.01578
  6 Cu    0.00294   -0.00780    0.01837
  7 Cu    0.01834   -0.01494    0.02234
  8 Cu   -0.00463    0.00842    0.02372
  9 Cu    0.00996   -0.01109   -0.02946
 10 Cu   -0.00040    0.00963    0.01338
 11 Cu   -0.00726   -0.01072   -0.02659
 12 Cu    0.00011    0.00481   -0.00686
 13 Cu   -0.00990    0.00982    0.03296
 14 Cu    0.00757    0.00655   -0.02692
 15 Cu    0.00084    0.00483    0.02187
 16 Cu    0.01666    0.00527    0.02365
 17 Cu   -0.00713   -0.01744    0.03093
 18 Cu   -0.00247    0.01130   -0.02058
 19 Cu   -0.00830   -0.01081   -0.00572
 20 Cu    0.03037    0.03865   -0.02263
 21 Cu   -0.01356   -0.02105    0.01032
 22 Cu    0.00743    0.00676   -0.01607
 23 Cu    0.02519   -0.00010    0.00240
 24 Cu   -0.01850   -0.02715    0.01373
 25 Cu    0.01778    0.00007    0.03030
 26 Cu   -0.00073    0.01597    0.02974
 27 Cu   -0.00072    0.01994    0.01040
 28 Cu    0.00002   -0.00763    0.01050
 29 Cu    0.00793   -0.00402   -0.00286
 30 Cu    0.00571   -0.00871   -0.02052
 31 Cu   -0.00316   -0.02469    0.01773
 32 Cu   -0.01307   -0.01428   -0.02283
 33 Cu   -0.02014    0.01633   -0.01982
 34 Cu    0.00284   -0.02968   -0.03948
 35 Cu    0.00386   -0.01873   -0.00426
 36 Cu   -0.01066    0.01556   -0.00752
 37 Cu   -0.02832   -0.00306   -0.00662
 38 Cu   -0.02206   -0.01216   -0.00367
 39 Cu    0.01338    0.01533    0.01820
 40 Cu    0.00159    0.02560   -0.01625
 41 Cu   -0.00122   -0.00508   -0.01973
 42 Cu   -0.00960    0.00352    0.00756
 43 Cu    0.00651    0.00919    0.02822
 44 Cu    0.00238    0.00474   -0.01732
 45 Cu    0.00210   -0.01764   -0.03616
 46 Cu   -0.01842    0.00687   -0.03985
 47 Cu   -0.02902    0.01923   -0.00478
 48 Cu   -0.02077    0.00832    0.00291
 49 Cu    0.01394    0.02190   -0.02243
 50 Cu   -0.00724   -0.00646    0.02254
 51 Cu   -0.00034   -0.00970   -0.00654
 52 Cu    0.02011    0.01359    0.01413
 53 Cu   -0.01470    0.01503   -0.01067
 54 Cl   -0.00913   -0.00681    0.00563
 55 Cl    0.00379    0.00696    0.00014
 56 Cl    0.02579   -0.03328   -0.00303
 57 Cl   -0.01650    0.00518    0.04145
 58 Cl    0.02605   -0.00402    0.05425
 59 Cl   -0.03670    0.01228   -0.02980
 60 Cl   -0.10178    0.01883   -0.04846
 61 Cl    0.09452   -0.03018    0.05877
 62 Cl   -0.07736    0.02631    0.09299
 63 Cl    0.09483   -0.01491   -0.09745

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.885505   -0.015111    9.844689    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.165989    2.285982    9.977837    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.304936   -0.027965    9.979963    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.565811    2.296789   10.072224    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.894971    3.041197   12.125175    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.588498    0.727753   12.101054    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.512018    3.015408   12.124145    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.194689    0.751695   12.044058    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.510784    1.505452   14.238110    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.821972    3.782301   14.286564    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.897788    1.505851   14.234216    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.208049    3.780989   14.278489    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.897089   -0.007294   16.435303    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.197836    2.257136   16.398377    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.266137    0.001655   16.419890    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.583931    2.259622   16.399688    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.896171    3.024446   18.544030    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.580057    0.740337   18.553967    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.507958    3.024185   18.561022    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.217908    0.739515   18.575372    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.468126    1.535869   20.671636    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.854118    3.751509   20.711170    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.875292    1.549434   20.602973    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.184310    3.814024   20.652464    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.550085    4.504395   10.008385    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.875067    4.554181   10.018114    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.221390    5.283421   12.120517    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.800626    5.296813   12.110179    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.121717    6.047113   14.249932    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.516353    6.042212   14.294429    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.508409    4.534388   16.446402    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.888400    4.536735   16.426027    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.203727    5.312362   18.577759    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.825597    5.287508   18.645084    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.129364    6.064409   20.853865    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.525444    6.029346   20.772193    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.491446    0.009533    9.914445    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.835126    2.225819   10.032300    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.122900    3.014906   12.139862    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.816586    0.726788   12.107885    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.130893    1.503141   14.258493    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.434615    3.779907   14.285270    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.503249   -0.002652   16.390556    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.811284    2.258527   16.405675    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.122944    2.996319   18.563122    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.798631    0.756278   18.565743    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.142580    1.481533   20.677754    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.455177    3.740095   20.614710    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.142550    4.490825   10.079303    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.437233    5.298532   12.132713    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.752612    6.037800   14.264914    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.121537    4.533938   16.451787    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.428724    5.310935   18.587216    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.712251    6.066538   20.699044    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.118229    2.574533   22.734305    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.858488    3.468167    7.954512    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.935230    4.604977   22.641006    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.025757    1.439935    8.038482    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.796278    5.385586    8.038810    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.178718    0.649121   22.651076    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.703145    4.769499   22.796475    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.294457    1.287000    7.894118    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.419937    5.658094    7.941408    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.539536    0.375980   22.755401    ( 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 16:08:27 -4453.588804  -2.77
iter:   2 16:09:14 -4453.535718  -3.11  -2.49
iter:   3 16:10:01 -4453.362877c -4.02  -2.60
iter:   4 16:10:48 -4453.330524c -5.14  -2.87
iter:   5 16:11:33 -4453.327647c -4.47  -3.00
iter:   6 16:12:20 -4453.315581c -4.46  -3.05
iter:   7 16:13:14 -4453.312250c -4.98  -3.21
iter:   8 16:14:02 -4453.313718c -5.40  -3.41
iter:   9 16:14:50 -4453.310022c -5.65  -3.36
iter:  10 16:15:37 -4453.310031c -6.62  -3.77
iter:  11 16:16:24 -4453.310376c -5.71  -3.77
iter:  12 16:17:26 -4453.310036c -6.62  -3.89
iter:  13 16:18:18 -4453.309862c -6.48  -4.18c
iter:  14 16:19:07 -4453.309861c -6.87  -4.30c
iter:  15 16:19:56 -4453.309806c -6.79  -4.38c
iter:  16 16:20:45 -4453.309813c -7.06  -4.47c
iter:  17 16:21:32 -4453.309813c -8.42c -4.62c

Converged after 17 iterations.

Dipole moment: (-17.290223, -16.143139, 0.006568) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +492.330734
Potential:     -521.655171
External:        +0.000000
XC:            -4422.961829
Entropy (-ST):   -0.658768
Local:           -0.694163
--------------------------
Free energy:   -4453.639197
Extrapolated:  -4453.309813

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.38253    1.68951
  0   331      0.57152    0.90236
  0   332      0.60586    0.73671
  0   333      0.62949    0.63055

  1   330      0.15706    1.96217
  1   331      0.26550    1.89211
  1   332      0.44502    1.48885
  1   333      0.47505    1.36656


Fermi level: 0.55193

No gap

Forces in eV/Ang:
  0 Cu    0.00542    0.01076    0.00458
  1 Cu    0.01316    0.01238   -0.00033
  2 Cu    0.03794    0.00849   -0.00095
  3 Cu    0.02045   -0.01571    0.00022
  4 Cu    0.01202   -0.00698    0.02532
  5 Cu   -0.00507   -0.01480   -0.01135
  6 Cu   -0.00137   -0.00944    0.01551
  7 Cu    0.01136    0.00032    0.01691
  8 Cu   -0.00256    0.00234    0.04612
  9 Cu    0.00591   -0.00736   -0.02239
 10 Cu   -0.00563   -0.00018    0.01370
 11 Cu   -0.00627   -0.00548   -0.00743
 12 Cu   -0.00883    0.00587   -0.00570
 13 Cu   -0.00823    0.00829    0.02795
 14 Cu    0.01060    0.00098   -0.02066
 15 Cu    0.00265   -0.00231    0.03075
 16 Cu    0.02245    0.01506    0.00019
 17 Cu   -0.02137   -0.02517    0.02018
 18 Cu    0.00304    0.01425   -0.01975
 19 Cu    0.00621   -0.01372   -0.01302
 20 Cu    0.02173    0.02199   -0.01595
 21 Cu   -0.01305   -0.01006    0.00913
 22 Cu    0.02146   -0.01201    0.01349
 23 Cu    0.00095    0.00363    0.01125
 24 Cu   -0.01677   -0.01470    0.01393
 25 Cu    0.00117   -0.00716    0.03254
 26 Cu   -0.00219    0.00959    0.02165
 27 Cu   -0.00744    0.02297    0.01202
 28 Cu    0.00878   -0.00757    0.01078
 29 Cu    0.00225    0.00245   -0.00921
 30 Cu    0.00293   -0.00284   -0.04363
 31 Cu   -0.00557   -0.01513    0.01252
 32 Cu   -0.00790   -0.01143   -0.00408
 33 Cu   -0.01731   -0.00254   -0.02372
 34 Cu    0.00022   -0.02385   -0.04779
 35 Cu    0.03761    0.01019    0.00901
 36 Cu   -0.03793   -0.00986   -0.00927
 37 Cu   -0.00068    0.00007   -0.00727
 38 Cu   -0.02414   -0.01295    0.00261
 39 Cu    0.00528    0.01124   -0.00129
 40 Cu    0.00477    0.01338   -0.00685
 41 Cu   -0.00117    0.00269   -0.02483
 42 Cu   -0.00434   -0.00304    0.01360
 43 Cu    0.00627    0.00520    0.01039
 44 Cu   -0.01052    0.00683   -0.02856
 45 Cu    0.00289   -0.00958   -0.03148
 46 Cu   -0.00475    0.01045   -0.03989
 47 Cu   -0.03029    0.03632    0.02750
 48 Cu   -0.01867    0.00362    0.00949
 49 Cu    0.01949    0.02402   -0.02089
 50 Cu   -0.00917   -0.00044    0.02001
 51 Cu    0.00478   -0.00108   -0.00803
 52 Cu    0.00852    0.01228    0.00092
 53 Cu   -0.03747   -0.00331    0.00143
 54 Cl   -0.00272    0.00526    0.01560
 55 Cl   -0.00086   -0.00459   -0.01341
 56 Cl    0.04762   -0.07515   -0.01757
 57 Cl   -0.01877    0.01767    0.01567
 58 Cl    0.03009   -0.00591    0.02610
 59 Cl   -0.05893    0.04164   -0.03803
 60 Cl   -0.05798   -0.03117   -0.03013
 61 Cl    0.05275    0.01817    0.02693
 62 Cl   -0.03509   -0.01038    0.05431
 63 Cl    0.04656    0.02309   -0.05938

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.886371   -0.012073    9.853833    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.167803    2.286390    9.976798    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.304012   -0.030216    9.996991    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.568252    2.294102   10.073520    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.894288    3.036474   12.128364    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.586932    0.727165   12.105374    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.510489    3.015385   12.129328    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.197257    0.750335   12.050230    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.508834    1.507156   14.244394    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.823384    3.780523   14.282508    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.898183    1.507088   14.238134    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.207482    3.778221   14.277431    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.898085   -0.006644   16.433767    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.196077    2.258626   16.403943    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.267590    0.003288   16.409912    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.583827    2.260537   16.401344    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.895276    3.022817   18.547330    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.578919    0.738022   18.549080    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.509911    3.025405   18.555450    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.215708    0.739360   18.574145    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.472019    1.539384   20.660916    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.853312    3.751606   20.714088    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.874327    1.548980   20.603773    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.188242    3.811903   20.640365    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.548094    4.504039   10.016632    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.876767    4.549514   10.040183    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.222294    5.284973   12.136179    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.801389    5.298882   12.112254    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.120604    6.045555   14.252646    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.518969    6.041222   14.297262    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.510568    4.532272   16.440767    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.887065    4.531497   16.426288    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.201973    5.308767   18.559246    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.822931    5.288853   18.639742    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.129455    6.061976   20.838502    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.519810    6.021264   20.759825    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.494667    0.016608    9.924335    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.831287    2.229049   10.045032    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.123152    3.016988   12.138458    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.818490    0.730462   12.124239    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.131578    1.508202   14.258811    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.434495    3.778940   14.284397    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.500112   -0.002229   16.388663    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.811766    2.260854   16.407455    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.124190    3.000398   18.560849    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.798111    0.754726   18.547966    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.140851    1.487422   20.654613    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.451530    3.746541   20.618757    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.142017    4.492935   10.082771    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.438963    5.301371   12.137799    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.751128    6.036034   14.273711    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.120908    4.532117   16.450109    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.429294    5.311600   18.582912    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.712760    6.069663   20.678882    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.107244    2.570649   22.732962    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.865891    3.470815    7.957343    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.944755    4.603296   22.641935    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.015868    1.436815    8.038839    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.810165    5.387269    8.042200    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.165982    0.642500   22.641966    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.670058    4.755406   22.785646    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.326139    1.298453    7.907800    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.390161    5.646583    7.972724    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.575238    0.391154   22.720213    ( 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 16:22:47 -4453.904456  -2.58
iter:   2 16:23:38 -4453.716601  -2.82  -2.34
iter:   3 16:24:35 -4453.427889  -3.68  -2.48
iter:   4 16:25:34 -4453.355018  -4.94  -2.73
iter:   5 16:26:24 -4453.341092c -4.82  -2.90
iter:   6 16:27:14 -4453.329091c -4.16  -3.00
iter:   7 16:28:12 -4453.328409c -4.83  -3.15
iter:   8 16:29:03 -4453.326080c -5.14  -3.25
iter:   9 16:29:57 -4453.322644c -5.29  -3.33
iter:  10 16:30:45 -4453.322095c -6.38  -3.63
iter:  11 16:31:33 -4453.322029c -6.26  -3.69
iter:  12 16:32:22 -4453.322939c -5.89  -3.81
iter:  13 16:33:10 -4453.322963c -5.93  -3.65
iter:  14 16:33:59 -4453.322164c -6.85  -3.71
iter:  15 16:34:47 -4453.321902c -6.89  -3.99
iter:  16 16:35:35 -4453.321890c -6.82  -4.32c
iter:  17 16:36:25 -4453.321895c -7.10  -4.40c
iter:  18 16:37:21 -4453.321881c -7.88c -4.59c

Converged after 18 iterations.

Dipole moment: (-15.921430, -16.437908, 0.007271) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +493.987189
Potential:     -522.951925
External:        +0.000000
XC:            -4423.346243
Entropy (-ST):   -0.657990
Local:           -0.681907
--------------------------
Free energy:   -4453.650875
Extrapolated:  -4453.321881

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.36951    1.69122
  0   331      0.56043    0.89605
  0   332      0.59320    0.73810
  0   333      0.61536    0.63819

  1   330      0.15127    1.95965
  1   331      0.25682    1.88829
  1   332      0.42925    1.50172
  1   333      0.46165    1.37099


Fermi level: 0.53957

No gap

Forces in eV/Ang:
  0 Cu    0.00672   -0.00157   -0.02832
  1 Cu    0.00794    0.00732   -0.00004
  2 Cu    0.03840    0.01794   -0.02505
  3 Cu    0.00821   -0.00602   -0.00154
  4 Cu    0.01281   -0.00214    0.02774
  5 Cu    0.01344   -0.00248   -0.00326
  6 Cu   -0.00364   -0.00785    0.00922
  7 Cu    0.00194    0.01625    0.00771
  8 Cu    0.00033   -0.00560    0.04790
  9 Cu   -0.00045    0.00148   -0.00741
 10 Cu   -0.00789   -0.01171    0.01155
 11 Cu   -0.00573    0.00184    0.01710
 12 Cu   -0.01393    0.00203   -0.00024
 13 Cu   -0.00121    0.00085    0.01022
 14 Cu    0.00712   -0.00850    0.00162
 15 Cu    0.00186   -0.00761    0.02287
 16 Cu    0.00758    0.01376   -0.00225
 17 Cu   -0.01439   -0.01764    0.00935
 18 Cu    0.00526    0.01207   -0.00989
 19 Cu    0.01284   -0.00981   -0.01503
 20 Cu    0.01176   -0.00107    0.00664
 21 Cu   -0.01359   -0.00029    0.00800
 22 Cu    0.02008    0.00696   -0.01938
 23 Cu   -0.03034    0.01166    0.02094
 24 Cu   -0.01378   -0.00251   -0.00305
 25 Cu   -0.01224    0.00205    0.00994
 26 Cu   -0.00413   -0.00047   -0.00272
 27 Cu   -0.00789    0.01526    0.01215
 28 Cu    0.01365   -0.00200    0.00413
 29 Cu   -0.00412    0.00968   -0.01815
 30 Cu   -0.00182    0.00541   -0.04877
 31 Cu   -0.00647    0.00459   -0.00037
 32 Cu    0.00114   -0.00113    0.03490
 33 Cu   -0.00926   -0.01997   -0.02048
 34 Cu   -0.00397   -0.01198   -0.00227
 35 Cu    0.05121    0.04420    0.03680
 36 Cu   -0.04296   -0.03992   -0.02998
 37 Cu    0.02779   -0.00797   -0.01780
 38 Cu   -0.01176   -0.00930    0.01233
 39 Cu   -0.00590    0.00079   -0.03400
 40 Cu    0.00808   -0.00592    0.00402
 41 Cu    0.00016    0.00724   -0.01671
 42 Cu    0.00318   -0.00935    0.01876
 43 Cu    0.00499   -0.00064   -0.01598
 44 Cu   -0.01110    0.00734   -0.02414
 45 Cu    0.00105    0.00142   -0.00277
 46 Cu    0.01070    0.00018   -0.01861
 47 Cu   -0.00287    0.00220   -0.01609
 48 Cu   -0.01573    0.00101    0.00420
 49 Cu    0.01043    0.01502   -0.00891
 50 Cu   -0.00625    0.00797    0.00167
 51 Cu    0.00623    0.01000   -0.01196
 52 Cu   -0.00700   -0.00065   -0.00774
 53 Cu   -0.03282   -0.00881    0.03118
 54 Cl    0.00479    0.00301    0.00458
 55 Cl   -0.00603   -0.00658   -0.00414
 56 Cl    0.00601   -0.03976   -0.00671
 57 Cl    0.01429    0.00172    0.03491
 58 Cl   -0.00683    0.01530    0.04254
 59 Cl   -0.01547    0.00354   -0.01612
 60 Cl   -0.02674   -0.05804   -0.02137
 61 Cl    0.01426    0.05440    0.01441
 62 Cl    0.01019   -0.04583    0.04450
 63 Cl   -0.00129    0.05107   -0.05007

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.887477   -0.010951    9.852405    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.169875    2.288506    9.975986    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.308208   -0.029466   10.001437    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.570487    2.293726   10.077344    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.895493    3.034656   12.133439    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.587893    0.726258   12.106218    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.509553    3.014349   12.132976    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.198456    0.751282   12.052934    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.508069    1.507188   14.252011    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.824105    3.779943   14.279765    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.897477    1.506272   14.240497    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.206540    3.777219   14.278962    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.896975   -0.006096   16.433195    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.194962    2.259326   16.407729    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.268939    0.003032   16.406145    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.584118    2.260061   16.404646    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.895936    3.023723   18.547837    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.577059    0.734736   18.548181    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.511224    3.027442   18.551664    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.216209    0.737591   18.571624    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.475437    1.541765   20.656515    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.851112    3.750555   20.716563    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.876246    1.551267   20.598000    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.186601    3.812814   20.637417    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.545435    4.502785   10.020296    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.876218    4.548029   10.051304    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.222411    5.285599   12.142891    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.800786    5.302136   12.114932    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.121606    6.044610   14.254193    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.519699    6.041825   14.296304    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.511215    4.531976   16.433299    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.885738    4.529602   16.426945    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.201332    5.307340   18.555510    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.820915    5.287489   18.636066    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.129248    6.059646   20.833588    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.523152    6.022168   20.759513    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.491234    0.015786    9.924087    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.832649    2.229083   10.048479    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.121790    3.016563   12.140126    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.818653    0.731901   12.127229    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.132777    1.509782   14.258808    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.434333    3.779313   14.282152    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.499018   -0.003079   16.390128    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.812561    2.261768   16.406365    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.123342    3.002516   18.556692    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.797768    0.754229   18.539833    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.141257    1.489880   20.642044    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.449449    3.748106   20.615260    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.139695    4.492612   10.088316    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.440714    5.304645   12.139061    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.749834    6.036138   14.277353    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.121300    4.532409   16.448640    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.428555    5.312259   18.580954    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.708901    6.070307   20.673531    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.101962    2.568667   22.733763    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.869230    3.471749    7.957484    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.939608    4.597943   22.640140    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.022552    1.435472    8.044431    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.806579    5.390000    8.050013    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.167951    0.640224   22.634172    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.648517    4.743100   22.774305    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.345164    1.308896    7.919936    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.374905    5.636794    7.996392    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.594940    0.403106   22.694023    ( 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 16:38:36 -4453.380956  -3.19
iter:   2 16:39:32 -4453.375337  -3.87  -2.86
iter:   3 16:40:21 -4453.340270c -4.94  -2.94
iter:   4 16:41:17 -4453.337459c -5.62  -3.17
iter:   5 16:42:05 -4453.334467c -4.47  -3.24
iter:   6 16:42:53 -4453.332525c -5.71  -3.34
iter:   7 16:43:41 -4453.331030c -5.51  -3.46
iter:   8 16:44:28 -4453.330215c -6.21  -3.59
iter:   9 16:45:29 -4453.330959c -6.34  -3.81
iter:  10 16:46:36 -4453.330312c -6.14  -3.68
iter:  11 16:47:26 -4453.330004c -6.87  -3.97
iter:  12 16:48:16 -4453.329928c -6.91  -4.25c
iter:  13 16:49:05 -4453.329935c -6.83  -4.42c
iter:  14 16:49:55 -4453.329927c -7.58c -4.42c

Converged after 14 iterations.

Dipole moment: (-15.141376, -16.304393, 0.003361) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +495.865911
Potential:     -524.439279
External:        +0.000000
XC:            -4423.760591
Entropy (-ST):   -0.657465
Local:           -0.667237
--------------------------
Free energy:   -4453.658660
Extrapolated:  -4453.329927

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.36965    1.68845
  0   331      0.56180    0.88477
  0   332      0.59371    0.73143
  0   333      0.61496    0.63593

  1   330      0.15704    1.95692
  1   331      0.26095    1.88284
  1   332      0.42831    1.50179
  1   333      0.45979    1.37503


Fermi level: 0.53865

No gap

Forces in eV/Ang:
  0 Cu    0.00265   -0.00848   -0.00726
  1 Cu    0.00550   -0.00140    0.00249
  2 Cu    0.01944    0.01379   -0.02460
  3 Cu    0.00262    0.00582    0.00203
  4 Cu    0.00653    0.00253    0.01678
  5 Cu    0.01247    0.00718    0.00159
  6 Cu    0.00083   -0.00447    0.00246
  7 Cu    0.00218    0.01618    0.00049
  8 Cu    0.00192   -0.00651    0.02528
  9 Cu   -0.00260    0.00515    0.00344
 10 Cu   -0.00251   -0.00955    0.01485
 11 Cu   -0.00465    0.00249    0.02390
 12 Cu   -0.00869   -0.00209   -0.00346
 13 Cu    0.00141   -0.00352   -0.00424
 14 Cu    0.00084   -0.01125    0.00670
 15 Cu    0.00019   -0.00339    0.00143
 16 Cu    0.00090    0.00669   -0.01283
 17 Cu   -0.00093   -0.00722   -0.00535
 18 Cu   -0.00180    0.00621    0.00144
 19 Cu    0.00642   -0.00009   -0.00640
 20 Cu   -0.00153   -0.01386    0.01501
 21 Cu   -0.00998    0.00835    0.00736
 22 Cu    0.02132   -0.00088   -0.00807
 23 Cu   -0.02656    0.01020    0.00677
 24 Cu   -0.00618    0.00629   -0.00674
 25 Cu   -0.01755   -0.00526    0.01545
 26 Cu   -0.00450   -0.00193   -0.01371
 27 Cu   -0.00200    0.00134    0.00199
 28 Cu    0.00886    0.00377    0.00368
 29 Cu   -0.00567    0.00877   -0.01074
 30 Cu   -0.00463    0.00681   -0.02881
 31 Cu   -0.00328    0.01118   -0.01068
 32 Cu    0.00733    0.00460    0.03660
 33 Cu   -0.00763   -0.01723   -0.01049
 34 Cu   -0.00128    0.00117    0.00571
 35 Cu    0.03220    0.04193    0.04384
 36 Cu   -0.01951   -0.03364   -0.03155
 37 Cu    0.02815   -0.00460   -0.00278
 38 Cu   -0.00040   -0.00254    0.01058
 39 Cu   -0.01019   -0.00469   -0.03166
 40 Cu    0.00481   -0.01234    0.01082
 41 Cu    0.00114    0.00285    0.00303
 42 Cu    0.00513   -0.00768    0.00590
 43 Cu    0.00426   -0.00146   -0.02534
 44 Cu   -0.00832    0.00169   -0.01507
 45 Cu    0.00203    0.00474    0.01323
 46 Cu    0.01742    0.00619   -0.02200
 47 Cu   -0.00238   -0.00195   -0.00890
 48 Cu   -0.01007   -0.00581    0.00641
 49 Cu   -0.00267    0.00457    0.00431
 50 Cu   -0.00084    0.01099   -0.00438
 51 Cu    0.00213    0.00818   -0.01926
 52 Cu   -0.00772   -0.00702   -0.00971
 53 Cu   -0.01635   -0.00804    0.03370
 54 Cl    0.00585   -0.00708   -0.00797
 55 Cl   -0.00590   -0.00143    0.00594
 56 Cl    0.00440   -0.02321   -0.01781
 57 Cl    0.00531    0.00938    0.01344
 58 Cl    0.00026    0.00753    0.01771
 59 Cl   -0.00833   -0.00654   -0.02285
 60 Cl   -0.01996   -0.03040   -0.00809
 61 Cl    0.01142    0.03376   -0.00063
 62 Cl    0.01250   -0.02806    0.03214
 63 Cl   -0.01260    0.03170   -0.03674

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.888666   -0.009744    9.850869    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.172104    2.290782    9.975114    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.312720   -0.028660   10.006218    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.572890    2.293321   10.081457    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.896788    3.032700   12.138897    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.588926    0.725282   12.107127    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.508546    3.013235   12.136899    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.199745    0.752300   12.055842    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.507245    1.507222   14.260203    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.824881    3.779320   14.276814    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.896717    1.505395   14.243039    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.205526    3.776142   14.280610    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.895782   -0.005507   16.432579    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.193762    2.260079   16.411801    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.270389    0.002757   16.402094    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.584430    2.259550   16.408197    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.896646    3.024697   18.548382    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.575059    0.731202   18.547214    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.512635    3.029634   18.547593    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.216748    0.735689   18.568913    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.479113    1.544326   20.651782    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.848745    3.749424   20.719225    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.878308    1.553726   20.591792    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.184836    3.813793   20.634247    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.542575    4.501436   10.024236    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.875628    4.546432   10.063264    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.222536    5.286271   12.150110    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.800138    5.305635   12.117813    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.122684    6.043593   14.255857    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.520485    6.042472   14.295273    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.511910    4.531657   16.425266    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.884311    4.527563   16.427652    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.200642    5.305805   18.551491    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.818747    5.286022   18.632112    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.129026    6.057141   20.828304    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.526746    6.023141   20.759178    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.487541    0.014902    9.923821    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.834113    2.229120   10.052186    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.120326    3.016107   12.141919    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.818828    0.733448   12.130445    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.134066    1.511481   14.258804    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.434158    3.779714   14.279737    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.497843   -0.003994   16.391704    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.813416    2.262751   16.405192    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.122430    3.004795   18.552222    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.797400    0.753695   18.531087    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.141694    1.492524   20.628526    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.447212    3.749788   20.611500    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.137198    4.492265   10.094279    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.442597    5.308166   12.140418    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.748441    6.036249   14.281270    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.121722    4.532723   16.447060    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.427760    5.312968   18.578849    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.704752    6.070999   20.667776    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.096281    2.566534   22.734624    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.872821    3.472754    7.957635    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.934072    4.592186   22.638209    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.029741    1.434027    8.050445    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.802721    5.392938    8.058416    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.170069    0.637777   22.625790    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.625350    4.729865   22.762107    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.365626    1.320127    7.932988    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.358496    5.626266    8.021847    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.616129    0.415961   22.665854    ( 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 16:51:12 -4453.400628  -3.11
iter:   2 16:52:01 -4453.436167  -3.75  -2.82
iter:   3 16:52:50 -4453.346518c -4.58  -2.75
iter:   4 16:53:47 -4453.341501c -5.61  -3.11
iter:   5 16:54:38 -4453.339802c -4.29  -3.20
iter:   6 16:55:29 -4453.338581c -5.63  -3.29
iter:   7 16:56:31 -4453.334344c -5.23  -3.34
iter:   8 16:57:20 -4453.333723c -6.16  -3.58
iter:   9 16:58:10 -4453.334062c -6.13  -3.75
iter:  10 16:59:00 -4453.334155c -6.38  -3.74
iter:  11 16:59:49 -4453.333459c -6.43  -3.76
iter:  12 17:00:38 -4453.333399c -7.05  -4.29c
iter:  13 17:01:30 -4453.333386c -7.02  -4.44c
iter:  14 17:02:20 -4453.333390c -7.26  -4.52c
iter:  15 17:03:10 -4453.333388c -7.76c -4.68c

Converged after 15 iterations.

Dipole moment: (-14.274915, -16.148517, -0.001738) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +498.036280
Potential:     -526.155584
External:        +0.000000
XC:            -4424.223577
Entropy (-ST):   -0.656669
Local:           -0.662173
--------------------------
Free energy:   -4453.661722
Extrapolated:  -4453.333388

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.36906    1.68367
  0   331      0.56208    0.87157
  0   332      0.59323    0.72255
  0   333      0.61368    0.63109

  1   330      0.16178    1.95381
  1   331      0.26436    1.87626
  1   332      0.42558    1.50303
  1   333      0.45629    1.37976


Fermi level: 0.53625

No gap

Forces in eV/Ang:
  0 Cu   -0.00079   -0.01366    0.01513
  1 Cu    0.00048   -0.01385    0.00850
  2 Cu   -0.00062    0.01059   -0.02271
  3 Cu   -0.00234    0.01446    0.01002
  4 Cu   -0.00093    0.00753    0.00410
  5 Cu    0.01128    0.01855    0.00816
  6 Cu    0.00525    0.00195   -0.00490
  7 Cu   -0.00045    0.01604   -0.00715
  8 Cu    0.00374   -0.00615   -0.00123
  9 Cu   -0.00623    0.01003    0.01261
 10 Cu    0.00248   -0.00821    0.01512
 11 Cu   -0.00236    0.00427    0.02731
 12 Cu   -0.00191   -0.00715   -0.00296
 13 Cu    0.00590   -0.00869   -0.01523
 14 Cu   -0.00655   -0.01339    0.01736
 15 Cu   -0.00202    0.00037   -0.01632
 16 Cu   -0.00865    0.00105   -0.02359
 17 Cu    0.01420    0.00649   -0.02412
 18 Cu   -0.00854   -0.00229    0.01309
 19 Cu    0.00164    0.00939    0.00092
 20 Cu   -0.01556   -0.02599    0.01807
 21 Cu   -0.00396    0.01912    0.00237
 22 Cu    0.02107   -0.00785    0.00099
 23 Cu   -0.02464    0.00689   -0.01533
 24 Cu    0.00377    0.01637   -0.00572
 25 Cu   -0.02454   -0.01417    0.02958
 26 Cu   -0.00325   -0.00469   -0.02339
 27 Cu    0.00307   -0.01402   -0.00782
 28 Cu    0.00197    0.00943    0.00077
 29 Cu   -0.00659    0.00727   -0.00655
 30 Cu   -0.00738    0.00736   -0.00281
 31 Cu   -0.00037    0.01911   -0.01566
 32 Cu    0.01090    0.00973    0.03498
 33 Cu   -0.00213   -0.01476   -0.00064
 34 Cu   -0.00030    0.01212    0.00913
 35 Cu    0.01026    0.03925    0.05130
 36 Cu    0.00475   -0.02748   -0.03435
 37 Cu    0.02980   -0.00005    0.02062
 38 Cu    0.01348    0.00428    0.00773
 39 Cu   -0.01198   -0.00952   -0.02666
 40 Cu    0.00190   -0.01955    0.01433
 41 Cu    0.00212   -0.00105    0.02088
 42 Cu    0.00670   -0.00602   -0.00128
 43 Cu    0.00227   -0.00271   -0.02916
 44 Cu   -0.00425   -0.00273   -0.00464
 45 Cu    0.00128    0.00863    0.02817
 46 Cu    0.02638    0.01609   -0.03343
 47 Cu   -0.00168   -0.00567   -0.00719
 48 Cu   -0.00465   -0.01058    0.01118
 49 Cu   -0.01768   -0.00936    0.02065
 50 Cu    0.00573    0.01266   -0.01368
 51 Cu   -0.00230    0.00736   -0.02169
 52 Cu   -0.00858   -0.01520   -0.01335
 53 Cu    0.00385   -0.00846    0.03250
 54 Cl    0.01064   -0.01381   -0.00100
 55 Cl   -0.00913    0.00083   -0.00458
 56 Cl   -0.00083   -0.01483   -0.01640
 57 Cl    0.00284    0.01033   -0.00613
 58 Cl    0.00681    0.01321   -0.00845
 59 Cl   -0.00771   -0.02230   -0.01035
 60 Cl   -0.02086   -0.01096    0.01827
 61 Cl    0.01449    0.01736   -0.02922
 62 Cl    0.00829   -0.01185    0.00078
 63 Cl   -0.01730    0.01545   -0.00459

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.888801   -0.010920    9.851245    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.172672    2.290123    9.975722    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.314127   -0.027180   10.003324    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.573354    2.294493   10.082975    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.897243    3.033474   12.140587    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.590174    0.726661   12.107507    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.509053    3.013054   12.137025    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.199945    0.754071   12.055422    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.507601    1.506534   14.261590    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.824439    3.780202   14.277405    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.896729    1.504374   14.244857    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.205015    3.776490   14.283444    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.895203   -0.006073   16.432231    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.194103    2.259381   16.411099    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.270019    0.001270   16.403654    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.584339    2.259442   16.407569    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.896462    3.025321   18.545746    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.575979    0.731000   18.545506    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.511858    3.029939   18.548251    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.217226    0.736007   18.568349    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.478442    1.542473   20.653470    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.847703    3.750772   20.719960    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.881056    1.553522   20.590129    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.181920    3.814902   20.633407    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.542245    4.502446   10.023764    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.873069    4.545040   10.066953    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.222141    5.286011   12.148143    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.800126    5.305158   12.117700    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.123259    6.044358   14.256146    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.519822    6.043400   14.294005    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.511156    4.532438   16.423495    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.884066    4.529217   16.426518    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.201584    5.306612   18.555709    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.818069    5.284284   18.631449    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.129044    6.057610   20.828844    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.529379    6.027928   20.765369    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.486511    0.011337    9.919290    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.837461    2.228788   10.053577    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.120855    3.015941   12.143530    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.817647    0.732670   12.127038    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.134480    1.509734   14.259938    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.434316    3.779741   14.281035    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.498463   -0.004805   16.392285    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.813890    2.262570   16.402243    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.121529    3.004605   18.550558    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.797528    0.754362   18.533315    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.144364    1.494289   20.624111    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.446438    3.749532   20.610021    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.135989    4.491185   10.096237    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.441335    5.308092   12.141967    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.748753    6.037646   14.280125    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.121675    4.533590   16.444665    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.426937    5.311840   18.577638    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.703750    6.070020   20.671684    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.097158    2.565130   22.734916    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.871977    3.472742    7.956853    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.932503    4.588802   22.636034    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.032197    1.435295    8.051277    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.801701    5.394499    8.059298    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.170222    0.636115   22.624076    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.620721    4.727451   22.761948    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.369148    1.322905    7.931997    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.358069    5.624377    8.024926    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.616222    0.418504   22.662140    ( 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 17:04:26 -4453.340346  -3.98
iter:   2 17:05:15 -4453.341517  -5.19  -3.40
iter:   3 17:06:03 -4453.338141c -5.63  -3.33
iter:   4 17:06:50 -4453.338294c -5.35  -3.55
iter:   5 17:07:39 -4453.337091c -6.56  -3.55
iter:   6 17:08:27 -4453.336846c -6.04  -3.76
iter:   7 17:09:15 -4453.336817c -6.55  -4.03c
iter:   8 17:10:13 -4453.336699c -6.57  -4.07c
iter:   9 17:11:24 -4453.336696c -7.00  -4.31c
iter:  10 17:12:23 -4453.336682c -8.05c -4.55c

Converged after 10 iterations.

Dipole moment: (-14.106681, -15.839288, 0.000416) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +498.227299
Potential:     -526.312887
External:        +0.000000
XC:            -4424.260770
Entropy (-ST):   -0.656429
Local:           -0.662110
--------------------------
Free energy:   -4453.664896
Extrapolated:  -4453.336682

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.36884    1.68619
  0   331      0.56383    0.86656
  0   332      0.59456    0.71979
  0   333      0.61524    0.62752

  1   330      0.16301    1.95358
  1   331      0.26510    1.87625
  1   332      0.42640    1.50270
  1   333      0.45765    1.37706


Fermi level: 0.53698

No gap

Forces in eV/Ang:
  0 Cu   -0.00239   -0.00456    0.01966
  1 Cu    0.00410   -0.00990    0.00427
  2 Cu   -0.00760    0.00247   -0.01273
  3 Cu    0.00294    0.00359   -0.00123
  4 Cu    0.00074    0.00400    0.00623
  5 Cu    0.00066    0.00672    0.00565
  6 Cu    0.00345    0.00508   -0.00304
  7 Cu    0.00185    0.00281   -0.00732
  8 Cu    0.00348   -0.00002   -0.01908
  9 Cu   -0.00338    0.00572    0.00436
 10 Cu    0.00382   -0.00047    0.00323
 11 Cu    0.00037    0.00305    0.00560
 12 Cu    0.00283   -0.00537    0.00015
 13 Cu    0.00502   -0.00598   -0.00873
 14 Cu   -0.00601   -0.00497    0.01602
 15 Cu   -0.00144    0.00154   -0.01522
 16 Cu   -0.00928   -0.00076   -0.01248
 17 Cu    0.01593    0.00527   -0.01713
 18 Cu   -0.00580   -0.00642    0.00998
 19 Cu    0.00202    0.00209    0.00065
 20 Cu   -0.00611   -0.01093    0.01041
 21 Cu   -0.00623    0.01128   -0.00282
 22 Cu    0.00784    0.00402   -0.00355
 23 Cu   -0.00616    0.00277   -0.01019
 24 Cu   -0.00046    0.00500   -0.00735
 25 Cu   -0.00891   -0.00547    0.01395
 26 Cu    0.00207    0.00241   -0.01246
 27 Cu   -0.00047   -0.00631   -0.00265
 28 Cu   -0.00332    0.00656   -0.00470
 29 Cu   -0.00309    0.00066   -0.00532
 30 Cu   -0.00498    0.00106    0.01738
 31 Cu    0.00279    0.00986   -0.00358
 32 Cu    0.00658    0.01234    0.01785
 33 Cu   -0.00169   -0.00131    0.00886
 34 Cu    0.00419    0.00415   -0.00645
 35 Cu   -0.00602    0.01681    0.03462
 36 Cu    0.01383   -0.00954   -0.02595
 37 Cu    0.00617   -0.00179    0.00760
 38 Cu    0.01095    0.00095    0.01156
 39 Cu   -0.00556   -0.01073   -0.01079
 40 Cu   -0.00184   -0.00840    0.00113
 41 Cu    0.00044   -0.00307    0.01450
 42 Cu    0.00380    0.00130   -0.00010
 43 Cu   -0.00162   -0.00239   -0.00717
 44 Cu   -0.00322    0.00016   -0.00389
 45 Cu   -0.00374    0.00008    0.01743
 46 Cu    0.01332    0.00944   -0.01919
 47 Cu    0.00229   -0.00999   -0.01825
 48 Cu   -0.00340   -0.00355   -0.00543
 49 Cu   -0.01585   -0.00455    0.01828
 50 Cu    0.00525    0.00483   -0.01520
 51 Cu   -0.00444    0.00145   -0.00812
 52 Cu   -0.00046   -0.00361   -0.00277
 53 Cu    0.00921   -0.00238    0.01355
 54 Cl   -0.00451    0.01020    0.00075
 55 Cl   -0.00295   -0.01006    0.00534
 56 Cl   -0.00385   -0.01581    0.00188
 57 Cl    0.00097    0.01800    0.00891
 58 Cl    0.01015   -0.00133   -0.00029
 59 Cl   -0.00641   -0.01500    0.01411
 60 Cl   -0.01919   -0.02824    0.01965
 61 Cl    0.01804    0.02829   -0.01772
 62 Cl   -0.00338   -0.01422    0.00346
 63 Cl   -0.00078    0.01303    0.00016

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.888938   -0.012115    9.851627    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.173250    2.289452    9.976340    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.315558   -0.025676   10.000383    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.573825    2.295684   10.084519    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.897706    3.034262   12.142304    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.591443    0.728062   12.107894    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.509567    3.012869   12.137153    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.200147    0.755870   12.054996    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.507962    1.505834   14.262999    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.823989    3.781099   14.278005    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.896740    1.503335   14.246705    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204496    3.776843   14.286324    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.894614   -0.006649   16.431878    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.194449    2.258671   16.410387    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.269643   -0.000242   16.405240    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.584246    2.259332   16.406930    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.896274    3.025955   18.543066    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.576914    0.730795   18.543769    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.511069    3.030248   18.548919    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.217713    0.736331   18.567776    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.477760    1.540589   20.655186    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.846644    3.752141   20.720706    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.883849    1.553315   20.588438    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.178956    3.816030   20.632553    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.541910    4.503473   10.023284    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.870467    4.543626   10.070702    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.221740    5.285746   12.146145    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.800113    5.304674   12.117586    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.123844    6.045135   14.256439    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.519148    6.044342   14.292715    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.510388    4.533233   16.421696    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.883817    4.530897   16.425365    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.202540    5.307432   18.559997    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.817380    5.282518   18.630775    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.129062    6.058086   20.829394    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.532055    6.032793   20.771662    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.485465    0.007714    9.914684    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.840865    2.228451   10.054991    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.121394    3.015773   12.145168    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.816446    0.731880   12.123576    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.134900    1.507957   14.261091    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.434476    3.779769   14.282354    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.499094   -0.005629   16.392877    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.814372    2.262386   16.399246    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.120614    3.004412   18.548867    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.797658    0.755041   18.535581    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.147078    1.496083   20.619623    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.445651    3.749272   20.608517    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.134759    4.490087   10.098227    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.440051    5.308017   12.143542    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.749070    6.039066   14.278961    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.121626    4.534472   16.442230    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.426100    5.310693   18.576406    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.702732    6.069024   20.675656    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.098049    2.563703   22.735213    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.871118    3.472731    7.956057    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.930909    4.585362   22.633824    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.034693    1.436583    8.052123    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.800664    5.396085    8.060195    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.170377    0.634425   22.622335    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.616015    4.724997   22.761787    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.372729    1.325729    7.930989    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.357635    5.622456    8.028055    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.616315    0.421090   22.658364    ( 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 17:13:38 -4453.342155  -4.01
iter:   2 17:14:25 -4453.348216  -5.03  -3.35
iter:   3 17:15:13 -4453.339805c -5.41  -3.19
iter:   4 17:16:01 -4453.339796c -5.61  -3.53
iter:   5 17:16:50 -4453.338574c -6.24  -3.57
iter:   6 17:17:41 -4453.338544c -6.06  -3.90
iter:   7 17:18:32 -4453.338525c -6.73  -4.06c
iter:   8 17:19:27 -4453.338431c -6.75  -4.08c
iter:   9 17:20:16 -4453.338445c -6.88  -4.28c
iter:  10 17:21:05 -4453.338422c -7.96c -4.50c

Converged after 10 iterations.

Dipole moment: (-13.934402, -15.523794, 0.002742) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +498.476542
Potential:     -526.513554
External:        +0.000000
XC:            -4424.311308
Entropy (-ST):   -0.656123
Local:           -0.662041
--------------------------
Free energy:   -4453.666483
Extrapolated:  -4453.338422

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.36884    1.68885
  0   331      0.56589    0.86138
  0   332      0.59620    0.71687
  0   333      0.61709    0.62388

  1   330      0.16469    1.95327
  1   331      0.26631    1.87601
  1   332      0.42712    1.50376
  1   333      0.45939    1.37395


Fermi level: 0.53799

No gap

Forces in eV/Ang:
  0 Cu   -0.00325    0.00307    0.02359
  1 Cu    0.01002   -0.00628   -0.00080
  2 Cu   -0.01212   -0.00401   -0.00581
  3 Cu    0.00832   -0.00597   -0.00795
  4 Cu    0.00258   -0.00002    0.01118
  5 Cu   -0.00784   -0.00285    0.00264
  6 Cu    0.00193    0.00797   -0.00080
  7 Cu    0.00441   -0.00782   -0.00704
  8 Cu    0.00308    0.00496   -0.03255
  9 Cu   -0.00133    0.00208   -0.00276
 10 Cu    0.00577    0.00620   -0.00541
 11 Cu    0.00291    0.00197   -0.01255
 12 Cu    0.00645   -0.00434    0.00098
 13 Cu    0.00453   -0.00342   -0.00318
 14 Cu   -0.00557    0.00165    0.01322
 15 Cu   -0.00115    0.00239   -0.01471
 16 Cu   -0.00948   -0.00224   -0.00435
 17 Cu    0.01789    0.00404   -0.01268
 18 Cu   -0.00330   -0.01019    0.00680
 19 Cu    0.00270   -0.00358   -0.00113
 20 Cu    0.00309    0.00436    0.00691
 21 Cu   -0.01158    0.00450   -0.00369
 22 Cu   -0.00141    0.01510   -0.01043
 23 Cu    0.01286    0.00017   -0.00395
 24 Cu   -0.00465   -0.00662   -0.01049
 25 Cu    0.00502    0.00149    0.00258
 26 Cu    0.00703    0.00833   -0.00247
 27 Cu   -0.00385    0.00032    0.00222
 28 Cu   -0.00759    0.00469   -0.00773
 29 Cu   -0.00054   -0.00529   -0.00299
 30 Cu   -0.00319   -0.00422    0.03293
 31 Cu    0.00591    0.00227    0.00591
 32 Cu    0.00293    0.01480    0.00394
 33 Cu   -0.00219    0.00930    0.01592
 34 Cu    0.00797   -0.00297   -0.01851
 35 Cu   -0.01871   -0.00308    0.02542
 36 Cu    0.02035    0.00644   -0.02236
 37 Cu   -0.01607   -0.00380   -0.00423
 38 Cu    0.00839   -0.00217    0.01627
 39 Cu   -0.00029   -0.01156    0.00182
 40 Cu   -0.00542    0.00072   -0.00920
 41 Cu   -0.00102   -0.00451    0.00990
 42 Cu    0.00177    0.00786   -0.00008
 43 Cu   -0.00506   -0.00199    0.01149
 44 Cu   -0.00338    0.00383   -0.00802
 45 Cu   -0.00829   -0.00656    0.00698
 46 Cu    0.00068    0.00431   -0.00808
 47 Cu    0.00534   -0.01343   -0.02994
 48 Cu   -0.00408    0.00187   -0.01649
 49 Cu   -0.01478    0.00001    0.01696
 50 Cu    0.00479   -0.00122   -0.01436
 51 Cu   -0.00685   -0.00390    0.00205
 52 Cu    0.00637    0.00577    0.00517
 53 Cu    0.01258    0.00259    0.00052
 54 Cl   -0.01895    0.02877    0.00006
 55 Cl    0.00413   -0.01663    0.01129
 56 Cl   -0.00574   -0.01164    0.01868
 57 Cl   -0.00286    0.02079    0.01241
 58 Cl    0.01615   -0.00786    0.00241
 59 Cl   -0.00966   -0.01482    0.02820
 60 Cl   -0.01708   -0.03215    0.01678
 61 Cl    0.01991    0.02710   -0.00855
 62 Cl   -0.01359   -0.00591    0.00560
 63 Cl    0.01514    0.00088    0.00223

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.888990   -0.012505    9.855756    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.175197    2.288151    9.976397    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.315465   -0.024919   10.001388    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.575296    2.295605   10.085417    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.898404    3.033926   12.146227    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.592004    0.729172   12.109983    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.509723    3.013610   12.138427    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.201144    0.756860   12.054974    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.508169    1.505905   14.262463    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.823587    3.781991   14.277755    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.897417    1.502997   14.248679    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204248    3.776882   14.288264    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.894876   -0.007610   16.431392    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.195005    2.257765   16.410242    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.268967   -0.001287   16.406101    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.583993    2.259516   16.404856    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894478    3.026077   18.540156    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.579445    0.730507   18.538761    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.510630    3.029691   18.549020    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.218298    0.736165   18.566540    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.478139    1.539551   20.655370    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.844214    3.754190   20.721990    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.885997    1.554465   20.585991    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.177621    3.816757   20.627998    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.540659    4.504033   10.023413    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.868532    4.541450   10.080047    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.222396    5.286432   12.147696    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.799750    5.304671   12.118382    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.123408    6.046119   14.256433    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.518963    6.044605   14.291823    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.509795    4.533221   16.421988    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.883802    4.531936   16.424640    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.203573    5.309177   18.560387    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.816110    5.281669   18.630775    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.129746    6.058132   20.825625    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.531531    6.035957   20.777614    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.487366    0.006003    9.910228    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.842282    2.228459   10.059408    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.123198    3.015993   12.148755    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.815446    0.730519   12.124140    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.135008    1.507075   14.261606    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.434514    3.779238   14.284765    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.499250   -0.005641   16.392939    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.814308    2.262417   16.397226    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.119525    3.005668   18.545715    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.796614    0.754971   18.534299    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.149799    1.499504   20.608769    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.445328    3.748707   20.604165    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.133276    4.489969   10.099170    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.437496    5.308502   12.148790    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.749590    6.040004   14.278179    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.120710    4.534733   16.439779    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.425602    5.310147   18.574339    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.703302    6.068896   20.674354    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.093632    2.564346   22.734676    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.872942    3.471630    7.957798    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.929083    4.581943   22.633300    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.035883    1.438279    8.055466    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.803250    5.398397    8.063200    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.168308    0.627880   22.620348    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.601040    4.714373   22.760249    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.386323    1.335493    7.933058    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.348240    5.615606    8.040682    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.627280    0.428849   22.644848    ( 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 17:22:19 -4453.375529  -3.54
iter:   2 17:23:07 -4453.357703  -4.07  -2.94
iter:   3 17:24:08 -4453.343748c -5.37  -3.08
iter:   4 17:25:09 -4453.343646c -5.81  -3.41
iter:   5 17:26:16 -4453.342490c -5.08  -3.45
iter:   6 17:27:07 -4453.341394c -5.79  -3.61
iter:   7 17:27:55 -4453.341252c -6.42  -3.87
iter:   8 17:28:43 -4453.341264c -6.34  -4.07c
iter:   9 17:29:51 -4453.341314c -6.48  -4.11c
iter:  10 17:30:52 -4453.341253c -7.12  -4.37c
iter:  11 17:31:41 -4453.341231c -6.71  -4.54c
iter:  12 17:32:41 -4453.341222c -7.46c -4.64c

Converged after 12 iterations.

Dipole moment: (-13.310470, -15.319976, -0.000102) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +499.091699
Potential:     -526.975775
External:        +0.000000
XC:            -4424.469817
Entropy (-ST):   -0.655415
Local:           -0.659622
--------------------------
Free energy:   -4453.668930
Extrapolated:  -4453.341222

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.36552    1.68877
  0   331      0.56400    0.85422
  0   332      0.59410    0.71116
  0   333      0.61453    0.62052

  1   330      0.16421    1.95195
  1   331      0.26510    1.87351
  1   332      0.42301    1.50659
  1   333      0.45658    1.37163


Fermi level: 0.53464

No gap

Forces in eV/Ang:
  0 Cu   -0.00198    0.00309    0.01739
  1 Cu    0.00769   -0.00428   -0.00097
  2 Cu   -0.00698   -0.00442   -0.00967
  3 Cu    0.00087    0.00257    0.01618
  4 Cu    0.00052   -0.00051    0.00627
  5 Cu   -0.00890   -0.00263   -0.00450
  6 Cu    0.00456    0.00762   -0.00322
  7 Cu    0.00408   -0.01081   -0.01169
  8 Cu    0.00259    0.00525   -0.02497
  9 Cu   -0.00299    0.00040    0.00222
 10 Cu    0.00553    0.00432   -0.00653
 11 Cu    0.00608    0.00396   -0.01127
 12 Cu    0.00571   -0.00432   -0.00437
 13 Cu    0.00328    0.00032   -0.00326
 14 Cu   -0.00308    0.00519    0.00203
 15 Cu   -0.00075   -0.00000   -0.01030
 16 Cu   -0.00036   -0.00228   -0.00987
 17 Cu    0.01395    0.00597   -0.00186
 18 Cu   -0.00484   -0.00904    0.00275
 19 Cu   -0.00028   -0.00247    0.00004
 20 Cu    0.00787    0.00674    0.01594
 21 Cu   -0.00571    0.00083    0.00364
 22 Cu   -0.00015    0.00504    0.00131
 23 Cu    0.01721    0.00138    0.00635
 24 Cu   -0.00428   -0.00640   -0.01226
 25 Cu    0.00555   -0.00131    0.00225
 26 Cu    0.00429    0.00545   -0.00315
 27 Cu   -0.00215   -0.00047   -0.00218
 28 Cu   -0.00675    0.00473    0.00022
 29 Cu   -0.00026   -0.00625    0.01064
 30 Cu   -0.00237   -0.00516    0.02814
 31 Cu    0.00623   -0.00010    0.00715
 32 Cu    0.00174    0.01061    0.00419
 33 Cu   -0.00245    0.01301    0.02017
 34 Cu    0.00925   -0.00803   -0.00353
 35 Cu   -0.01472   -0.00500    0.03199
 36 Cu    0.01396    0.00770   -0.02534
 37 Cu   -0.01502   -0.00163   -0.00469
 38 Cu    0.00463   -0.00208    0.00052
 39 Cu    0.00239   -0.00575   -0.00353
 40 Cu   -0.00717    0.00095   -0.00547
 41 Cu   -0.00033    0.00089    0.00847
 42 Cu    0.00116    0.00660   -0.00968
 43 Cu   -0.00700   -0.00266    0.01354
 44 Cu   -0.00594    0.00315   -0.01711
 45 Cu   -0.00372   -0.00397    0.00363
 46 Cu   -0.00646    0.00207    0.00522
 47 Cu   -0.00253    0.00338   -0.00082
 48 Cu    0.00103   -0.00699    0.00528
 49 Cu   -0.01109   -0.00515   -0.00079
 50 Cu    0.00230   -0.00440   -0.00094
 51 Cu   -0.00510   -0.00171    0.00678
 52 Cu    0.00729    0.00770    0.00468
 53 Cu    0.00709    0.00237    0.01233
 54 Cl   -0.00199    0.00041   -0.00497
 55 Cl   -0.00635    0.00085    0.00200
 56 Cl   -0.00462   -0.00441   -0.03223
 57 Cl    0.00753   -0.00566   -0.00694
 58 Cl    0.00296    0.01385   -0.00876
 59 Cl   -0.00430   -0.01587   -0.00755
 60 Cl   -0.03635    0.00675    0.00457
 61 Cl    0.03699   -0.00687   -0.00849
 62 Cl   -0.01525    0.01324    0.00397
 63 Cl    0.01250   -0.01038   -0.01169

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.889088   -0.013243    9.863557    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.178875    2.285694    9.976506    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.315291   -0.023489   10.003286    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.578076    2.295456   10.087115    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.899724    3.033292   12.153640    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.593064    0.731268   12.113930    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.510018    3.015011   12.140835    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.203028    0.758729   12.054934    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.508560    1.506039   14.261449    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.822829    3.783678   14.277282    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.898697    1.502357   14.252410    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.203780    3.776955   14.291929    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.895370   -0.009428   16.430475    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.196055    2.256055   16.409968    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.267689   -0.003261   16.407728    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.583514    2.259864   16.400937    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.891083    3.026306   18.534657    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.584229    0.729962   18.529297    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.509800    3.028639   18.549210    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.219404    0.735852   18.564204    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.478855    1.537589   20.655717    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.839622    3.758062   20.724416    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.890054    1.556638   20.581367    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.175098    3.818130   20.619390    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.538296    4.505091   10.023656    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.864874    4.537338   10.097707    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.223636    5.287726   12.150629    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.799062    5.304665   12.119887    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.122585    6.047978   14.256420    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.518613    6.045102   14.290136    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.508673    4.533199   16.422541    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.883772    4.533900   16.423271    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.205525    5.312475   18.561122    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.813711    5.280066   18.630774    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.131039    6.058219   20.818504    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.530541    6.041934   20.788860    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.490957    0.002770    9.901808    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.844959    2.228475   10.067755    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.126606    3.016410   12.155533    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.813556    0.727947   12.125205    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.135212    1.505408   14.262581    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.434585    3.778236   14.289322    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.499544   -0.005665   16.393058    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.814188    2.262475   16.393410    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.117467    3.008043   18.539760    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.794641    0.754839   18.531876    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.154941    1.505969   20.588259    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.444717    3.747641   20.595941    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.130474    4.489745   10.100952    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.432667    5.309419   12.158707    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.750572    6.041777   14.276700    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.118978    4.535225   16.435146    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.424661    5.309116   18.570432    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.704379    6.068653   20.671895    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.085285    2.565560   22.733662    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.876388    3.469551    7.961087    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.925633    4.575484   22.632310    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.038132    1.441482    8.061784    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.808137    5.402764    8.068878    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.164399    0.615512   22.616592    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.572743    4.694299   22.757344    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.412010    1.353945    7.936967    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.330487    5.602663    8.064543    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.647998    0.443512   22.619308    ( 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 17:33:57 -4453.483506  -2.98
iter:   2 17:34:46 -4453.457041  -3.44  -2.66
iter:   3 17:35:35 -4453.367734c -4.33  -2.74
iter:   4 17:36:31 -4453.349424c -5.38  -3.01
iter:   5 17:37:21 -4453.356538c -4.29  -3.17
iter:   6 17:38:10 -4453.345555c -5.28  -3.19
iter:   7 17:38:51 -4453.344213c -5.40  -3.42
iter:   8 17:39:33 -4453.343018c -6.31  -3.53
iter:   9 17:40:27 -4453.343605c -5.96  -3.75
iter:  10 17:41:42 -4453.343615c -6.16  -3.66
iter:  11 17:42:31 -4453.342735c -6.40  -3.72
iter:  12 17:43:20 -4453.342715c -7.25  -4.33c
iter:  13 17:44:09 -4453.342694c -6.75  -4.37c
iter:  14 17:44:57 -4453.342709c -7.38  -4.49c
iter:  15 17:46:17 -4453.342688c -7.13  -4.61c
iter:  16 17:47:11 -4453.342690c -8.28c -4.80c

Converged after 16 iterations.

Dipole moment: (-12.116194, -14.932596, -0.005944) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +500.547434
Potential:     -528.128305
External:        +0.000000
XC:            -4424.775650
Entropy (-ST):   -0.653998
Local:           -0.659169
--------------------------
Free energy:   -4453.669688
Extrapolated:  -4453.342690

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.35922    1.68689
  0   331      0.56009    0.83909
  0   332      0.58955    0.69990
  0   333      0.60945    0.61225

  1   330      0.16219    1.94955
  1   331      0.26223    1.86851
  1   332      0.41465    1.51160
  1   333      0.45054    1.36740


Fermi level: 0.52762

No gap

Forces in eV/Ang:
  0 Cu    0.00018    0.00708    0.01380
  1 Cu    0.00692   -0.00070   -0.00043
  2 Cu   -0.00049   -0.00669   -0.00719
  3 Cu   -0.01016    0.01258    0.05777
  4 Cu   -0.00075   -0.00464   -0.00004
  5 Cu   -0.01295   -0.00746   -0.01478
  6 Cu    0.00696    0.00807   -0.00874
  7 Cu    0.00368   -0.01788   -0.01860
  8 Cu    0.00114    0.00658   -0.02228
  9 Cu   -0.00295   -0.00301    0.00385
 10 Cu    0.00386    0.00360   -0.01747
 11 Cu    0.01119    0.00656   -0.02014
 12 Cu    0.00598   -0.00339   -0.00946
 13 Cu   -0.00104    0.00590    0.00087
 14 Cu    0.00217    0.01438   -0.01462
 15 Cu    0.00035   -0.00350   -0.00051
 16 Cu    0.01424   -0.00231   -0.01340
 17 Cu    0.00568    0.01060    0.01727
 18 Cu   -0.00602   -0.00864   -0.00191
 19 Cu   -0.00253   -0.00285    0.00245
 20 Cu    0.01874    0.01772    0.02082
 21 Cu    0.00265   -0.00775    0.00862
 22 Cu   -0.00076   -0.00749    0.01584
 23 Cu    0.02973    0.00095    0.01713
 24 Cu   -0.00572   -0.01044   -0.01059
 25 Cu    0.01319   -0.00595    0.00391
 26 Cu    0.00259    0.00348    0.00063
 27 Cu   -0.00294    0.00137   -0.00707
 28 Cu   -0.00688    0.00325    0.00695
 29 Cu    0.00182   -0.00856    0.02796
 30 Cu    0.00116   -0.00727    0.02802
 31 Cu    0.00560   -0.00761    0.01534
 32 Cu   -0.00326    0.00389   -0.00047
 33 Cu   -0.00119    0.02091    0.03011
 34 Cu    0.01153   -0.01993    0.00850
 35 Cu   -0.01320   -0.01705    0.03248
 36 Cu    0.00618    0.01786   -0.02417
 37 Cu   -0.02251    0.00221   -0.00482
 38 Cu   -0.00295   -0.00290   -0.02444
 39 Cu    0.00875    0.00294   -0.00665
 40 Cu   -0.00928    0.00563   -0.00760
 41 Cu   -0.00017    0.00865   -0.00062
 42 Cu   -0.00170    0.00596   -0.02173
 43 Cu   -0.01022   -0.00353    0.02492
 44 Cu   -0.00963    0.00483   -0.03090
 45 Cu    0.00101   -0.00281   -0.00610
 46 Cu   -0.02241   -0.00023    0.02166
 47 Cu   -0.01509    0.03247    0.03941
 48 Cu    0.00841   -0.02045    0.04005
 49 Cu   -0.00207   -0.01130   -0.02853
 50 Cu   -0.00267   -0.01233    0.01561
 51 Cu   -0.00195    0.00039    0.02219
 52 Cu    0.01083    0.01499    0.00655
 53 Cu    0.00038    0.00246    0.01669
 54 Cl    0.01629   -0.03154    0.00209
 55 Cl   -0.01442    0.01659   -0.00986
 56 Cl   -0.01022   -0.00324   -0.07702
 57 Cl    0.02361   -0.02959   -0.03631
 58 Cl   -0.01256    0.03031   -0.03055
 59 Cl    0.00285   -0.01102   -0.03278
 60 Cl   -0.06571    0.05836    0.00475
 61 Cl    0.06359   -0.04987   -0.01045
 62 Cl   -0.02624    0.04565   -0.00750
 63 Cl    0.01701   -0.03148   -0.00857

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.889290   -0.012985    9.868668    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.182069    2.284687    9.976237    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.315965   -0.023046   10.005518    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.579096    2.296699   10.094612    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.900792    3.032412   12.159214    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.592806    0.731546   12.115070    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.510639    3.016501   12.142129    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.204584    0.758384   12.052954    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.508780    1.506671   14.259438    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.822169    3.784466   14.277156    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.899802    1.502175   14.253157    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204435    3.777467   14.292846    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.896103   -0.010848   16.428964    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.196507    2.255481   16.410142    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.267153   -0.003222   16.406988    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.583279    2.259633   16.398508    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.890202    3.026304   18.529751    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.587615    0.730049   18.524431    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.508988    3.027444   18.548649    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.220097    0.734947   18.562648    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.481348    1.538519   20.656873    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.836705    3.759381   20.727237    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.892622    1.558392   20.576971    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.175814    3.819061   20.614182    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.536037    4.504494   10.023610    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.863565    4.533946   10.111325    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.224882    5.288904   12.153719    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.798104    5.305454   12.120656    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.121524    6.049336   14.257224    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.518639    6.044698   14.291622    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.508170    4.532512   16.424801    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.884055    4.534313   16.423939    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.206422    5.314944   18.560815    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.811992    5.280781   18.633717    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.132914    6.056407   20.815054    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.529168    6.044020   20.798367    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.493278    0.002443    9.894575    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.844959    2.228868   10.073865    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.128381    3.016317   12.158398    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.813140    0.726543   12.125923    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.134677    1.504953   14.262417    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.434559    3.778450   14.292133    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.499442   -0.005240   16.391193    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.813199    2.262262   16.392876    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.115051    3.010047   18.532590    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.793222    0.754490   18.528484    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.156370    1.510464   20.574960    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.442942    3.749733   20.592861    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.129279    4.487576   10.107435    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.429585    5.309584   12.162981    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.750862    6.041748   14.277600    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.117697    4.535570   16.434381    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.424785    5.310150   18.568577    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.704291    6.068728   20.669832    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.079674    2.563149   22.733274    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.878487    3.470012    7.962509    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.916086    4.570426   22.623321    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.047712    1.441026    8.064650    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.804764    5.408062    8.071920    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.167820    0.606257   22.609791    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.545098    4.683274   22.753182    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.437471    1.364312    7.941645    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.313401    5.595516    8.084165    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.667127    0.453226   22.596762    ( 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 17:48:35 -4453.379659  -3.25
iter:   2 17:49:24 -4453.369878  -4.07  -2.95
iter:   3 17:50:12 -4453.354045c -4.92  -3.02
iter:   4 17:51:00 -4453.349661c -5.72  -3.24
iter:   5 17:51:48 -4453.354722c -4.65  -3.35
iter:   6 17:52:36 -4453.348184c -5.25  -3.29
iter:   7 17:53:24 -4453.346674c -6.05  -3.59
iter:   8 17:54:13 -4453.346671c -6.88  -3.82
iter:   9 17:55:00 -4453.346822c -5.81  -3.88
iter:  10 17:55:48 -4453.346626c -6.79  -3.94
iter:  11 17:56:36 -4453.346563c -7.01  -4.24c
iter:  12 17:57:24 -4453.346559c -6.65  -4.41c
iter:  13 17:58:12 -4453.346563c -7.25  -4.53c
iter:  14 17:59:00 -4453.346544c -6.83  -4.74c
iter:  15 17:59:48 -4453.346543c -8.50c -4.99c

Converged after 15 iterations.

Dipole moment: (-10.934004, -14.872481, 0.000783) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +502.055535
Potential:     -529.319372
External:        +0.000000
XC:            -4425.105092
Entropy (-ST):   -0.652705
Local:           -0.651261
--------------------------
Free energy:   -4453.672896
Extrapolated:  -4453.346543

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.35670    1.67658
  0   331      0.55661    0.82503
  0   332      0.58591    0.68755
  0   333      0.60545    0.60226

  1   330      0.16070    1.94709
  1   331      0.26159    1.86130
  1   332      0.40815    1.51207
  1   333      0.44264    1.37403


Fermi level: 0.52126

No gap

Forces in eV/Ang:
  0 Cu    0.00197    0.00521    0.00126
  1 Cu   -0.00220    0.00064   -0.01001
  2 Cu    0.00097   -0.00456   -0.01283
  3 Cu   -0.00225   -0.01320    0.00687
  4 Cu    0.00255   -0.00652   -0.00133
  5 Cu   -0.00902   -0.01175   -0.00564
  6 Cu    0.00496    0.00499   -0.01269
  7 Cu    0.00334   -0.01583   -0.01575
  8 Cu   -0.00074    0.00438   -0.01487
  9 Cu    0.00202   -0.00385    0.00864
 10 Cu   -0.00089    0.00274   -0.01997
 11 Cu    0.01082    0.00515   -0.01366
 12 Cu    0.00320    0.00062   -0.00295
 13 Cu   -0.00363    0.00467   -0.00614
 14 Cu    0.00617    0.01415   -0.01457
 15 Cu    0.00192   -0.00492   -0.00102
 16 Cu    0.01069    0.00164    0.00696
 17 Cu   -0.00615    0.01361    0.02375
 18 Cu   -0.00404   -0.00470    0.00300
 19 Cu    0.00093    0.00094    0.00616
 20 Cu    0.01414    0.01015    0.01700
 21 Cu    0.00446   -0.00991    0.01022
 22 Cu   -0.00462   -0.00944    0.02078
 23 Cu    0.02480   -0.00447    0.01739
 24 Cu    0.00014   -0.00505   -0.01567
 25 Cu    0.01549   -0.00422   -0.00541
 26 Cu   -0.00022    0.00035    0.00353
 27 Cu   -0.00494   -0.00006   -0.00285
 28 Cu   -0.00303   -0.00161    0.00264
 29 Cu    0.00214   -0.00566    0.02889
 30 Cu    0.00385   -0.00381    0.02171
 31 Cu    0.00392   -0.00717    0.01128
 32 Cu   -0.00294   -0.00032   -0.00188
 33 Cu   -0.00112    0.01824    0.02876
 34 Cu    0.00161   -0.00377   -0.00299
 35 Cu   -0.00979   -0.01809    0.03119
 36 Cu    0.00000    0.01091   -0.02725
 37 Cu   -0.02111    0.00307   -0.01263
 38 Cu   -0.01201   -0.00309   -0.01233
 39 Cu    0.00677    0.00399   -0.00521
 40 Cu   -0.00658    0.00818   -0.00646
 41 Cu   -0.00222    0.00984   -0.00518
 42 Cu   -0.00305    0.00412   -0.02188
 43 Cu   -0.01126   -0.00291    0.01539
 44 Cu    0.00063    0.00577   -0.01041
 45 Cu    0.00403   -0.00080   -0.00625
 46 Cu   -0.01806    0.00547    0.01373
 47 Cu    0.00421    0.00953   -0.00520
 48 Cu    0.00240    0.00631   -0.00534
 49 Cu    0.00897   -0.00897   -0.02712
 50 Cu   -0.00653   -0.01286    0.01485
 51 Cu    0.00154    0.00391    0.02351
 52 Cu    0.01009    0.01042    0.00556
 53 Cu    0.00373    0.00374    0.01314
 54 Cl    0.01512   -0.02413    0.00581
 55 Cl   -0.01095    0.01296   -0.00863
 56 Cl   -0.01781    0.00207   -0.00769
 57 Cl    0.00971   -0.00639    0.01376
 58 Cl    0.00020    0.01438    0.01331
 59 Cl   -0.00531   -0.01527   -0.02777
 60 Cl   -0.06797    0.04586    0.01493
 61 Cl    0.05800   -0.03305   -0.01935
 62 Cl   -0.02277    0.04239   -0.01790
 63 Cl    0.01548   -0.03666    0.01353

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.890100   -0.011952    9.889113    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.194843    2.280657    9.975161    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.318662   -0.021273   10.014448    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.583177    2.301669   10.124601    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.905066    3.028894   12.181511    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.591772    0.732658   12.119627    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.513125    3.022462   12.147305    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.210808    0.757005   12.045034    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.509658    1.509199   14.251393    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.819529    3.787618   14.276654    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.904223    1.501446   14.256144    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.207056    3.779516   14.296516    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.899035   -0.016530   16.422924    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.198316    2.253186   16.410839    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.265006   -0.003069   16.404026    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.582341    2.258710   16.388793    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.886678    3.026297   18.510127    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.601156    0.730397   18.504966    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.505737    3.022664   18.546406    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.222870    0.731329   18.556425    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.491320    1.542240   20.661501    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.825035    3.764657   20.738519    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.902898    1.565410   20.559384    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.178681    3.822783   20.593349    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.527005    4.502106   10.023423    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.858325    4.520379   10.165796    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.229866    5.293616   12.166077    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.794274    5.308611   12.123732    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.117281    6.054767   14.260442    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.518742    6.043080   14.297563    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.506158    4.529762   16.433840    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.885187    4.535963   16.426611    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.210010    5.324817   18.559586    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.805114    5.283641   18.645487    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.140413    6.049159   20.801256    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.523678    6.052366   20.836394    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.502562    0.001135    9.865640    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.844957    2.230438   10.098306    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.135481    3.015944   12.169860    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.811477    0.720926   12.128794    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.132535    1.503133   14.261761    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.434454    3.779303   14.303378    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.499036   -0.003540   16.383732    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.809242    2.261408   16.390743    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.105385    3.018067   18.503912    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.787545    0.753091   18.514917    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.162085    1.528442   20.521766    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.435842    3.758101   20.580543    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.124497    4.478901   10.133369    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.417257    5.310241   12.180078    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.752022    6.041632   14.281199    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.112574    4.536950   16.431321    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.425282    5.314286   18.561155    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.703938    6.069029   20.661581    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.057231    2.553503   22.731724    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.886886    3.471859    7.968197    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.877897    4.550197   22.587365    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.086030    1.439200    8.076112    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.791270    5.429256    8.084087    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.181506    0.569239   22.582584    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.434518    4.639175   22.736531    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.539313    1.405783    7.960356    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.245056    5.566929    8.162654    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.743642    0.492085   22.506576    ( 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 18:01:02 -4453.838918  -2.04
iter:   2 18:01:50 -4453.573883  -2.90  -2.35
iter:   3 18:02:39 -4453.440264  -3.87  -2.52
iter:   4 18:03:46 -4453.400688c -4.49  -2.68
iter:   5 18:04:43 -4453.441681c -3.49  -2.74
iter:   6 18:05:43 -4453.364192c -4.11  -2.74
iter:   7 18:06:46 -4453.351323c -4.69  -3.02
iter:   8 18:07:37 -4453.348169c -5.32  -3.18
iter:   9 18:08:31 -4453.351344c -4.65  -3.28
iter:  10 18:09:20 -4453.350374c -5.26  -3.48
iter:  11 18:10:11 -4453.347104c -5.53  -3.44
iter:  12 18:11:00 -4453.347291c -5.96  -3.75
iter:  13 18:11:53 -4453.347267c -5.54  -3.74
iter:  14 18:12:44 -4453.346943c -6.47  -4.15c
iter:  15 18:13:31 -4453.346907c -6.47  -4.20c
iter:  16 18:14:19 -4453.346807c -6.31  -4.25c
iter:  17 18:15:12 -4453.346803c -7.75c -4.48c

Converged after 17 iterations.

Dipole moment: (-6.122556, -14.649863, 0.024953) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +508.248882
Potential:     -534.212465
External:        +0.000000
XC:            -4426.436359
Entropy (-ST):   -0.647547
Local:           -0.623088
--------------------------
Free energy:   -4453.670577
Extrapolated:  -4453.346803

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.34523    1.61790
  0   331      0.53739    0.76524
  0   332      0.56279    0.64933
  0   333      0.58849    0.54205

  1   330      0.14635    1.93738
  1   331      0.25685    1.82218
  1   332      0.37092    1.53213
  1   333      0.39795    1.42846


Fermi level: 0.48955

No gap

Forces in eV/Ang:
  0 Cu    0.00626   -0.00354   -0.04670
  1 Cu   -0.03455    0.00266   -0.05727
  2 Cu    0.00561    0.00851   -0.04061
  3 Cu    0.03068   -0.10883   -0.18929
  4 Cu    0.01577   -0.01846    0.00545
  5 Cu    0.00856   -0.02477    0.03631
  6 Cu   -0.00301   -0.00883   -0.02465
  7 Cu    0.00310   -0.00397   -0.00445
  8 Cu   -0.00790   -0.00509    0.01532
  9 Cu    0.01821   -0.00590    0.02748
 10 Cu   -0.01759   -0.00579   -0.02233
 11 Cu    0.00829    0.00078    0.01525
 12 Cu   -0.00698    0.01509    0.02002
 13 Cu   -0.01253   -0.00001   -0.03259
 14 Cu    0.02040    0.01286   -0.01337
 15 Cu    0.00551   -0.01172   -0.00068
 16 Cu   -0.00420    0.01807    0.07380
 17 Cu   -0.04572    0.02299    0.03696
 18 Cu    0.00223    0.01343    0.02256
 19 Cu    0.00836    0.01606    0.01675
 20 Cu   -0.00368   -0.02056    0.01034
 21 Cu    0.00620   -0.01668    0.03140
 22 Cu   -0.01706   -0.01674    0.04419
 23 Cu    0.01054   -0.02199    0.02295
 24 Cu    0.02118    0.01951   -0.04380
 25 Cu    0.02173   -0.01609   -0.02832
 26 Cu   -0.01050   -0.01051    0.01610
 27 Cu   -0.01059   -0.00437    0.01650
 28 Cu    0.01100   -0.01718   -0.01227
 29 Cu    0.00355    0.00815    0.03010
 30 Cu    0.01297    0.00954   -0.00591
 31 Cu   -0.00298   -0.00194   -0.00717
 32 Cu   -0.00041   -0.01485   -0.00525
 33 Cu   -0.00267    0.00470    0.02129
 34 Cu   -0.03030    0.06041   -0.04811
 35 Cu   -0.00113   -0.02398    0.03600
 36 Cu   -0.02214   -0.01052   -0.04798
 37 Cu   -0.01643    0.00453   -0.04840
 38 Cu   -0.04595   -0.00578    0.04613
 39 Cu   -0.00225    0.00600   -0.00052
 40 Cu    0.00331    0.01327    0.00140
 41 Cu   -0.00704    0.01613   -0.02037
 42 Cu   -0.00813   -0.00639   -0.02276
 43 Cu   -0.01333   -0.00164   -0.02790
 44 Cu    0.03961    0.01284    0.05727
 45 Cu    0.01758    0.00785   -0.00445
 46 Cu    0.00588    0.05812   -0.05702
 47 Cu    0.08673   -0.08479   -0.17849
 48 Cu   -0.02051    0.10723   -0.17727
 49 Cu    0.04610    0.00236   -0.01094
 50 Cu   -0.02065   -0.01305    0.00987
 51 Cu    0.01494    0.02188    0.01890
 52 Cu    0.00506   -0.01392   -0.00707
 53 Cu    0.01957    0.00166    0.01013
 54 Cl    0.02518   -0.03097    0.02105
 55 Cl   -0.01205    0.01430   -0.00171
 56 Cl   -0.06208    0.01719    0.19009
 57 Cl   -0.01525    0.05362    0.16512
 58 Cl    0.02149   -0.04494    0.13237
 59 Cl   -0.01470    0.01241   -0.00397
 60 Cl   -0.13250    0.03982    0.03507
 61 Cl    0.08633    0.01059   -0.03052
 62 Cl   -0.04085    0.02696   -0.05708
 63 Cl    0.05296   -0.05449    0.10532

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.889560   -0.012641    9.875470    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.186319    2.283346    9.975879    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.316862   -0.022456   10.008489    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.580454    2.298353   10.104590    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.902214    3.031241   12.166633    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.592462    0.731916   12.116586    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.511466    3.018485   12.143851    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.206655    0.757925   12.050319    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.509072    1.507512   14.256761    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.821291    3.785515   14.276989    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.901273    1.501932   14.254151    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.205307    3.778149   14.294067    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.897079   -0.012738   16.426955    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.197109    2.254717   16.410374    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.266438   -0.003171   16.406002    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.582967    2.259326   16.395276    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.889029    3.026302   18.523222    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.592120    0.730165   18.517954    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.507906    3.025854   18.547903    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.221020    0.733744   18.560577    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.484666    1.539757   20.658413    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.832822    3.761137   20.730991    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.896041    1.560727   20.571119    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.176768    3.820299   20.607250    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.533032    4.503699   10.023548    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.861821    4.529432   10.129449    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.226540    5.290472   12.157831    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.796830    5.306505   12.121679    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.120113    6.051143   14.258295    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.518673    6.044159   14.293599    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.507501    4.531597   16.427808    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.884432    4.534862   16.424828    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.207616    5.318229   18.560406    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.809703    5.281733   18.637633    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.135409    6.053996   20.810463    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.527342    6.046797   20.811020    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.496367    0.002008    9.884948    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.844958    2.229390   10.081997    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.130743    3.016193   12.162212    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.812587    0.724674   12.126878    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.133964    1.504347   14.262199    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.434524    3.778734   14.295875    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.499307   -0.004674   16.388710    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.811882    2.261978   16.392167    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.111835    3.012716   18.523049    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.791333    0.754024   18.523970    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.158272    1.516445   20.557261    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.440580    3.752517   20.588763    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.127688    4.484690   10.116064    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.425483    5.309802   12.168670    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.751248    6.041709   14.278797    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.115993    4.536029   16.433363    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.424950    5.311526   18.566108    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.704173    6.068828   20.667087    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.072206    2.559940   22.732758    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.881282    3.470627    7.964402    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.903380    4.563695   22.611357    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.060461    1.440418    8.068463    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.800274    5.415114    8.075968    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.172374    0.593940   22.600738    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.508305    4.668601   22.747642    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.471357    1.378111    7.947871    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.290661    5.586005    8.110280    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.692586    0.466156   22.566755    ( 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 18:16:42 -4453.587464  -2.38
iter:   2 18:17:51 -4453.666301  -3.15  -2.52
iter:   3 18:18:56 -4453.430678c -3.77  -2.48
iter:   4 18:19:48 -4453.374823c -4.75  -2.77
iter:   5 18:20:35 -4453.429840c -3.79  -2.94
iter:   6 18:21:23 -4453.352193c -4.45  -2.76
iter:   7 18:22:10 -4453.354293c -4.80  -3.20
iter:   8 18:22:58 -4453.353512c -5.20  -3.25
iter:   9 18:23:46 -4453.349443c -5.95  -3.29
iter:  10 18:24:33 -4453.350782c -5.19  -3.49
iter:  11 18:25:21 -4453.349757c -5.86  -3.69
iter:  12 18:26:09 -4453.349261c -6.38  -3.73
iter:  13 18:26:56 -4453.349171c -5.79  -3.97
iter:  14 18:27:44 -4453.349237c -6.46  -4.12c
iter:  15 18:28:31 -4453.349111c -6.25  -4.30c
iter:  16 18:29:29 -4453.349185c -7.07  -4.47c
iter:  17 18:30:23 -4453.349119c -7.60c -4.49c

Converged after 17 iterations.

Dipole moment: (-9.336895, -14.794330, 0.008666) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +504.156383
Potential:     -530.986236
External:        +0.000000
XC:            -4425.543167
Entropy (-ST):   -0.650789
Local:           -0.650705
--------------------------
Free energy:   -4453.674513
Extrapolated:  -4453.349119

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.35291    1.65999
  0   331      0.55073    0.80618
  0   332      0.57934    0.67308
  0   333      0.59966    0.58557

  1   330      0.15715    1.94378
  1   331      0.26022    1.85003
  1   332      0.39754    1.51511
  1   333      0.42972    1.38741


Fermi level: 0.51147

No gap

Forces in eV/Ang:
  0 Cu    0.00549    0.00213   -0.01326
  1 Cu   -0.01810    0.00146   -0.02461
  2 Cu    0.00031   -0.00331   -0.02292
  3 Cu    0.00819   -0.04737   -0.06166
  4 Cu    0.00455   -0.00673   -0.00752
  5 Cu   -0.00338   -0.01872    0.00540
  6 Cu    0.00037   -0.00122   -0.01693
  7 Cu    0.00286   -0.01341   -0.00953
  8 Cu   -0.00351   -0.00022   -0.00362
  9 Cu    0.00724   -0.00508    0.01852
 10 Cu   -0.00625    0.00066   -0.01833
 11 Cu    0.00988    0.00247   -0.00260
 12 Cu   -0.00240    0.00560    0.00485
 13 Cu   -0.00789    0.00393   -0.01796
 14 Cu    0.01214    0.01220   -0.01443
 15 Cu    0.00266   -0.00576   -0.00288
 16 Cu    0.00390    0.00446    0.03654
 17 Cu   -0.02052    0.01982    0.03088
 18 Cu   -0.00038    0.00308    0.01169
 19 Cu    0.00104    0.00632    0.01188
 20 Cu    0.00427    0.00115    0.01268
 21 Cu    0.01063   -0.01473    0.01461
 22 Cu   -0.00820   -0.01483    0.03236
 23 Cu    0.01711   -0.01400    0.01906
 24 Cu    0.01063    0.00478   -0.02514
 25 Cu    0.01565   -0.00154   -0.02202
 26 Cu   -0.00378   -0.00393    0.00895
 27 Cu   -0.00633   -0.00024    0.00263
 28 Cu    0.00382   -0.00662   -0.00163
 29 Cu    0.00196   -0.00127    0.03090
 30 Cu    0.00751    0.00221    0.01085
 31 Cu    0.00196   -0.00595    0.00218
 32 Cu   -0.00269   -0.00720   -0.00423
 33 Cu   -0.00113    0.01510    0.02115
 34 Cu   -0.01359    0.01776   -0.01609
 35 Cu   -0.00809   -0.01341    0.02762
 36 Cu   -0.00794   -0.00019   -0.03014
 37 Cu   -0.01524    0.00549   -0.02738
 38 Cu   -0.02182   -0.00226    0.00014
 39 Cu    0.00373    0.00557   -0.00126
 40 Cu   -0.00417    0.00955   -0.00132
 41 Cu   -0.00314    0.01128   -0.00660
 42 Cu   -0.00415   -0.00012   -0.02435
 43 Cu   -0.01028   -0.00093   -0.00100
 44 Cu    0.01733    0.00372    0.02043
 45 Cu    0.01026    0.00235   -0.00504
 46 Cu   -0.01016    0.01034    0.00209
 47 Cu    0.03167   -0.02166   -0.05948
 48 Cu   -0.00553    0.04211   -0.06776
 49 Cu    0.02324   -0.00715   -0.02453
 50 Cu   -0.01213   -0.01116    0.01288
 51 Cu    0.00642    0.00832    0.01980
 52 Cu    0.00897    0.00350    0.00397
 53 Cu    0.01387    0.00687    0.01226
 54 Cl    0.00491   -0.02905   -0.00221
 55 Cl   -0.00635    0.01376    0.00567
 56 Cl   -0.02833   -0.00929    0.03379
 57 Cl    0.00541    0.01585    0.04569
 58 Cl    0.00504    0.00244    0.04134
 59 Cl   -0.01336   -0.01400   -0.02801
 60 Cl   -0.07371    0.02077    0.01602
 61 Cl    0.05626   -0.00330   -0.01649
 62 Cl   -0.02712    0.04390   -0.02037
 63 Cl    0.02299   -0.04837    0.02624

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.890421   -0.012007    9.882813    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.189419    2.281717    9.973197    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.317894   -0.022324   10.008351    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.583001    2.296130   10.111409    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.904167    3.029114   12.174034    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.591468    0.730337   12.118508    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.512676    3.020859   12.143498    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.209476    0.755693   12.045735    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.509185    1.508577   14.252550    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.820945    3.786228   14.279006    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.902370    1.501783   14.253056    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.207617    3.779419   14.294833    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.898009   -0.014391   16.425059    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.197043    2.254257   16.408423    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.266917   -0.001666   16.403592    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.582923    2.258277   16.391004    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.888029    3.026723   18.520060    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.595431    0.732825   18.514260    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.506349    3.024079   18.548793    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.222184    0.733136   18.559837    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.488880    1.541359   20.662007    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.829410    3.761653   20.736496    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.899695    1.562295   20.567853    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.180181    3.820221   20.602069    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.530764    4.503155   10.020477    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.861683    4.523871   10.147576    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.228054    5.292031   12.162749    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.794681    5.307487   12.122709    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.118816    6.052642   14.259287    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.518822    6.043274   14.299434    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.507411    4.530700   16.433235    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.885297    4.534955   16.426287    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.208792    5.321618   18.560517    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.806848    5.284778   18.645171    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.136990    6.052977   20.802788    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.524314    6.048539   20.830381    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.499207    0.001666    9.869247    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.842915    2.230548   10.087713    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.131333    3.015846   12.165723    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.812347    0.722851   12.126876    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.132454    1.504581   14.261663    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.434116    3.780414   14.299611    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.498817   -0.003870   16.382975    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.809010    2.261405   16.391582    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.110050    3.016343   18.514242    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.790303    0.753630   18.519084    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.159186    1.524696   20.537555    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.441067    3.752585   20.575969    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.124932    4.484637   10.120051    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.422933    5.308911   12.171966    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.750398    6.040398   14.281318    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.114662    4.537540   16.434481    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.426388    5.313557   18.564051    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.705666    6.069768   20.666527    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.064851    2.553235   22.732458    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.883090    3.472620    7.966671    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.884906    4.552989   22.602181    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.077033    1.442543    8.075822    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.794924    5.422586    8.083136    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.176314    0.579981   22.587995    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.458546    4.653458   22.744271    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.515913    1.394627    7.951770    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.262948    5.579927    8.136114    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.722388    0.475492   22.537298    ( 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 18:31:38 -4453.375683  -2.93
iter:   2 18:32:35 -4453.383140  -4.10  -3.05
iter:   3 18:33:23 -4453.363813c -4.90  -2.98
iter:   4 18:34:18 -4453.362936c -4.88  -3.22
iter:   5 18:35:21 -4453.361458c -4.61  -3.27
iter:   6 18:36:14 -4453.357782c -5.32  -3.42
iter:   7 18:37:02 -4453.357220c -5.68  -3.61
iter:   8 18:38:05 -4453.358092c -5.53  -3.70
iter:   9 18:38:55 -4453.358033c -6.10  -3.76
iter:  10 18:39:42 -4453.357414c -6.21  -3.92
iter:  11 18:40:20 -4453.357477c -6.72  -4.18c
iter:  12 18:41:02 -4453.357475c -7.32  -4.35c
iter:  13 18:41:44 -4453.357485c -6.87  -4.43c
iter:  14 18:42:26 -4453.357444c -7.65c -4.53c

Converged after 14 iterations.

Dipole moment: (-7.320612, -14.886772, 0.009053) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +506.240048
Potential:     -532.634597
External:        +0.000000
XC:            -4426.016167
Entropy (-ST):   -0.648330
Local:           -0.622564
--------------------------
Free energy:   -4453.681609
Extrapolated:  -4453.357444

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.34920    1.63692
  0   331      0.54499    0.77780
  0   332      0.57182    0.65469
  0   333      0.59423    0.56006

  1   330      0.15079    1.94081
  1   331      0.26012    1.83315
  1   332      0.38427    1.52095
  1   333      0.41064    1.41842


Fermi level: 0.49979

No gap

Forces in eV/Ang:
  0 Cu    0.00164   -0.00259   -0.01863
  1 Cu   -0.01467    0.00186   -0.03990
  2 Cu   -0.00189    0.00350   -0.02052
  3 Cu   -0.00622   -0.03707   -0.07275
  4 Cu    0.00391   -0.01448   -0.00598
  5 Cu    0.00222   -0.01157    0.01758
  6 Cu   -0.00494   -0.00722   -0.01640
  7 Cu    0.00473   -0.00218   -0.00644
  8 Cu   -0.00596   -0.00281    0.00388
  9 Cu    0.00950   -0.00196    0.01323
 10 Cu   -0.01090   -0.00434   -0.01496
 11 Cu    0.00402   -0.00081    0.00702
 12 Cu   -0.00274    0.01318    0.02175
 13 Cu   -0.00939    0.00098   -0.01117
 14 Cu    0.00794    0.00598   -0.00006
 15 Cu    0.00277   -0.00080    0.00481
 16 Cu    0.01407    0.00250    0.01946
 17 Cu   -0.02394    0.00747    0.01886
 18 Cu    0.00687    0.00924    0.01215
 19 Cu    0.00680    0.01449    0.00321
 20 Cu   -0.00139   -0.01515    0.00758
 21 Cu    0.01316   -0.00384    0.03432
 22 Cu   -0.01434   -0.00575    0.01504
 23 Cu    0.01194   -0.01136    0.02523
 24 Cu    0.00948    0.01299   -0.02567
 25 Cu    0.01428   -0.00688   -0.03552
 26 Cu   -0.00502   -0.00740    0.00756
 27 Cu   -0.00192   -0.00941    0.00985
 28 Cu    0.00433   -0.01166   -0.01477
 29 Cu    0.00201    0.00423    0.01083
 30 Cu    0.00874    0.00544   -0.00112
 31 Cu   -0.00081   -0.00214   -0.00060
 32 Cu    0.00147   -0.00904    0.00193
 33 Cu   -0.00414    0.00128    0.01344
 34 Cu   -0.00455    0.01405   -0.01543
 35 Cu   -0.00332   -0.01667    0.02816
 36 Cu   -0.00715   -0.00230   -0.03180
 37 Cu   -0.00743    0.00400   -0.03100
 38 Cu   -0.02075    0.00077    0.00499
 39 Cu   -0.00195    0.00338   -0.00608
 40 Cu    0.00191    0.00577   -0.00186
 41 Cu   -0.00260    0.00601   -0.01499
 42 Cu   -0.00386   -0.00193   -0.00338
 43 Cu   -0.00426    0.00148   -0.01026
 44 Cu    0.00986    0.00999    0.01718
 45 Cu    0.00601    0.00473   -0.00651
 46 Cu   -0.00476    0.01395    0.00808
 47 Cu    0.03049   -0.00465   -0.01313
 48 Cu    0.00471    0.03364   -0.06738
 49 Cu    0.02380    0.00017   -0.01172
 50 Cu   -0.00795   -0.00438   -0.00163
 51 Cu    0.00945    0.01040    0.01520
 52 Cu    0.00359    0.00497   -0.01089
 53 Cu    0.00787   -0.00585    0.00758
 54 Cl   -0.00682    0.00047   -0.00406
 55 Cl   -0.00140    0.00139    0.01214
 56 Cl   -0.04019   -0.00504    0.03687
 57 Cl    0.00285    0.02071    0.06446
 58 Cl    0.01120   -0.00726    0.04507
 59 Cl   -0.01345   -0.01540    0.01271
 60 Cl   -0.06808   -0.02405    0.02449
 61 Cl    0.05554    0.03697   -0.02724
 62 Cl   -0.02995    0.00503   -0.02889
 63 Cl    0.03513   -0.00974    0.04764

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.893725   -0.009576    9.910990    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.201311    2.275467    9.962906    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.321855   -0.021818   10.007823    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.592774    2.287603   10.137574    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.911662    3.020950   12.202434    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.587655    0.724276   12.125883    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.517319    3.029970   12.142146    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.220300    0.747129   12.028145    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.509618    1.512664   14.236391    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.819617    3.788962   14.286745    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.906580    1.501210   14.248853    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.216482    3.784294   14.297771    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.901577   -0.020730   16.417784    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.196791    2.252489   16.400938    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.268752    0.004112   16.394345    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.582752    2.254253   16.374611    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.884191    3.028338   18.507930    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.608135    0.743031   18.500082    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.500374    3.017271   18.552208    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.226650    0.730805   18.556996    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.505052    1.547506   20.675799    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.816317    3.763635   20.757624    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.913714    1.568310   20.555318    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.193276    3.819920   20.582186    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.522062    4.501065   10.008692    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.861150    4.502532   10.217134    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.233862    5.298013   12.181620    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.786433    5.311255   12.126662    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.113838    6.058394   14.263093    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.519395    6.039876   14.321824    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.507064    4.527260   16.454061    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.888616    4.535310   16.431885    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.213304    5.334622   18.560942    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.795892    5.296465   18.674098    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.143057    6.049068   20.773336    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.512697    6.055221   20.904676    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.510103    0.000354    9.809003    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.835076    2.234989   10.109646    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.133596    3.014513   12.179198    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.811424    0.715858   12.126866    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.126661    1.505475   14.259609    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.432549    3.786861   14.313950    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.496938   -0.000785   16.360968    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.797989    2.259206   16.389341    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.103201    3.030264   18.480452    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.786352    0.752116   18.500335    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.162696    1.556354   20.461941    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.442936    3.752847   20.526879    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.114358    4.484433   10.135348    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.413146    5.305490   12.184616    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.747134    6.035366   14.290990    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.109555    4.543336   16.438772    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.431903    5.321350   18.556159    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.711395    6.073376   20.664379    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.036625    2.527510   22.731308    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.890030    3.480266    7.975381    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.814017    4.511905   22.566968    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.140619    1.450699    8.104059    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.774393    5.451259    8.110640    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.191435    0.526419   22.539096    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.267611    4.595351   22.731336    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.686885    1.458005    7.966731    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.156610    5.556605    8.235245    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.836747    0.511315   22.424269    ( 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 18:43:40 -4453.775425  -1.75
iter:   2 18:44:28 -4454.177926  -2.80  -2.40
iter:   3 18:45:16 -4453.506069  -3.49  -2.27
iter:   4 18:46:22 -4453.455187  -3.72  -2.61
iter:   5 18:47:18 -4453.416759c -3.40  -2.68
iter:   6 18:48:07 -4453.400058c -4.41  -2.88
iter:   7 18:48:56 -4453.395167c -4.22  -2.97
iter:   8 18:49:45 -4453.393024c -5.47  -3.10
iter:   9 18:50:40 -4453.401285c -4.50  -3.17
iter:  10 18:51:29 -4453.392707c -5.37  -3.22
iter:  11 18:52:19 -4453.390617c -5.16  -3.49
iter:  12 18:53:12 -4453.392498c -5.02  -3.59
iter:  13 18:54:11 -4453.390874c -5.39  -3.55
iter:  14 18:55:04 -4453.390592c -5.78  -3.74
iter:  15 18:55:53 -4453.390243c -6.18  -3.91
iter:  16 18:56:43 -4453.390092c -5.73  -4.14c
iter:  17 18:57:43 -4453.390202c -6.90  -4.22c
iter:  18 18:58:49 -4453.390124c -6.63  -4.26c
iter:  19 18:59:37 -4453.390225c -6.15  -4.41c
iter:  20 19:00:27 -4453.390130c -6.70  -4.52c
iter:  21 19:01:15 -4453.390157c -7.80c -4.79c

Converged after 21 iterations.

Dipole moment: (-0.310206, -15.316204, 0.006079) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +514.861218
Potential:     -539.461911
External:        +0.000000
XC:            -4427.847086
Entropy (-ST):   -0.648936
Local:           -0.617911
--------------------------
Free energy:   -4453.714625
Extrapolated:  -4453.390157

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.32658    1.51674
  0   331      0.50960    0.66967
  0   332      0.52824    0.58933
  0   333      0.56598    0.44531

  1   330      0.10898    1.93020
  1   331      0.25316    1.73477
  1   332      0.30521    1.59070
  1   333      0.31997    1.54055


Fermi level: 0.44096

No gap

Forces in eV/Ang:
  0 Cu   -0.01563   -0.02296   -0.04020
  1 Cu   -0.01467    0.00547   -0.10551
  2 Cu   -0.02157    0.02332   -0.02997
  3 Cu   -0.06605   -0.00183   -0.12049
  4 Cu   -0.00910   -0.04081   -0.01012
  5 Cu    0.02223    0.01024    0.05941
  6 Cu   -0.03203   -0.03518   -0.01301
  7 Cu    0.01342    0.03822    0.02198
  8 Cu   -0.01755   -0.01614    0.03036
  9 Cu    0.01821    0.00659    0.00607
 10 Cu   -0.02768   -0.02344    0.01486
 11 Cu   -0.01800   -0.01843    0.05121
 12 Cu   -0.01197    0.04343    0.09290
 13 Cu   -0.01856   -0.00595    0.00441
 14 Cu   -0.00310   -0.02218    0.06174
 15 Cu    0.00300    0.01988    0.02584
 16 Cu    0.05156   -0.01996   -0.03910
 17 Cu   -0.02860   -0.03154   -0.04378
 18 Cu    0.04179    0.03797    0.01353
 19 Cu    0.01645    0.03965   -0.03032
 20 Cu   -0.02517   -0.08559   -0.01093
 21 Cu    0.04216    0.03256    0.11835
 22 Cu   -0.04005    0.02944   -0.02903
 23 Cu   -0.00923    0.00416    0.08820
 24 Cu    0.00731    0.05207   -0.03603
 25 Cu    0.00948   -0.03555   -0.09280
 26 Cu   -0.01197   -0.01776    0.00844
 27 Cu    0.02293   -0.03785    0.03776
 28 Cu    0.01279   -0.02957   -0.06624
 29 Cu   -0.00037    0.02399   -0.06374
 30 Cu    0.01570    0.02245   -0.04163
 31 Cu   -0.00686    0.01226   -0.02191
 32 Cu    0.01428   -0.01631    0.01274
 33 Cu   -0.01847   -0.04793   -0.04043
 34 Cu    0.04190   -0.00745   -0.01026
 35 Cu    0.02434   -0.04651   -0.01333
 36 Cu   -0.02016    0.00040   -0.01513
 37 Cu    0.02567   -0.00544   -0.07554
 38 Cu   -0.00783    0.01995    0.00795
 39 Cu   -0.01939   -0.00460   -0.01380
 40 Cu    0.02102   -0.00964    0.00336
 41 Cu    0.00137   -0.01559   -0.03631
 42 Cu   -0.00152   -0.00909    0.07487
 43 Cu    0.01936    0.01627   -0.05224
 44 Cu   -0.00842    0.03082    0.00854
 45 Cu   -0.00808    0.00928   -0.01327
 46 Cu    0.00861    0.03594    0.02124
 47 Cu    0.03184    0.06880    0.18798
 48 Cu    0.05073    0.00112   -0.07532
 49 Cu    0.02244    0.01841    0.04512
 50 Cu    0.00524    0.02558   -0.06274
 51 Cu    0.02054    0.01988   -0.02154
 52 Cu   -0.01774    0.02112   -0.06304
 53 Cu   -0.00316   -0.05147    0.01176
 54 Cl   -0.04534    0.03619   -0.02505
 55 Cl    0.00498   -0.00958    0.05251
 56 Cl   -0.09357   -0.06536   -0.05008
 57 Cl    0.02681    0.06981    0.07659
 58 Cl   -0.00954   -0.05753   -0.00779
 59 Cl    0.02550    0.01694    0.18512
 60 Cl   -0.15763   -0.17277    0.01911
 61 Cl    0.13495    0.17340   -0.04259
 62 Cl   -0.07337   -0.07827   -0.07431
 63 Cl    0.09327    0.07178    0.14773

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.897029   -0.007145    9.939167    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.213203    2.269216    9.952615    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.325816   -0.021311   10.007295    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.602548    2.279076   10.163739    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.919158    3.012786   12.230835    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.583842    0.718216   12.133259    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.521961    3.039082   12.140794    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.231124    0.738565   12.010556    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.510052    1.516751   14.220232    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.818289    3.791697   14.294484    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.910790    1.500637   14.244651    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.225346    3.789169   14.300709    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.905146   -0.027070   16.410509    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.196538    2.250721   16.393453    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.270588    0.009890   16.385098    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.582581    2.250229   16.358219    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.880353    3.029953   18.495800    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.620839    0.753238   18.485905    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.494400    3.010462   18.555623    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.231117    0.728474   18.554156    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.521223    1.553654   20.689591    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.803224    3.765616   20.778751    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.927734    1.574326   20.542783    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.206371    3.819619   20.562304    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.513361    4.498975    9.996908    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.860617    4.481193   10.286691    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.239669    5.303994   12.200491    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.778186    5.315024   12.130614    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.108861    6.064145   14.266899    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.519968    6.036478   14.344215    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.506718    4.523821   16.474887    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.891935    4.535666   16.437484    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.217816    5.347626   18.561367    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.784936    5.308151   18.703025    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.149123    6.045158   20.743883    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.501080    6.061904   20.978971    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.520998   -0.000958    9.748759    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.827236    2.239431   10.131578    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.135859    3.013181   12.192673    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.810502    0.708864   12.126857    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.120867    1.506370   14.257554    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.430982    3.793308   14.328289    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.495059    0.002300   16.338961    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.786969    2.257007   16.387099    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.096352    3.044185   18.446661    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.782401    0.750603   18.481585    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.166205    1.588012   20.386327    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.444805    3.753109   20.477788    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.103784    4.484229   10.150645    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.403360    5.302069   12.197266    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.743871    6.030334   14.300663    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.104448    4.549133   16.443062    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.437418    5.329144   18.548267    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.717123    6.076983   20.662231    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.008399    2.501784   22.730157    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.896970    3.487913    7.984091    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.743128    4.470821   22.531756    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.204206    1.458855    8.132296    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.753862    5.479932    8.138143    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.206556    0.472856   22.490196    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.076676    4.537244   22.718401    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.857857    1.521383    7.981692    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.050272    5.533283    8.334376    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.951105    0.547138   22.311240    ( 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 19:02:32 -4453.877618  -1.72
iter:   2 19:03:20 -4454.419154  -2.76  -2.39
iter:   3 19:04:09 -4453.573861  -3.40  -2.23
iter:   4 19:04:57 -4453.512560  -3.77  -2.55
iter:   5 19:06:03 -4453.456919c -3.33  -2.66
iter:   6 19:06:52 -4453.438844c -4.28  -2.85
iter:   7 19:08:07 -4453.422082c -4.02  -2.93
iter:   8 19:09:07 -4453.425862c -4.96  -3.06
iter:   9 19:09:57 -4453.446992c -4.28  -3.11
iter:  10 19:10:47 -4453.424350c -4.66  -3.07
iter:  11 19:11:35 -4453.419683c -5.37  -3.41
iter:  12 19:12:24 -4453.418469c -4.89  -3.55
iter:  13 19:13:16 -4453.417941c -6.25  -3.65
iter:  14 19:14:40 -4453.417578c -6.56  -3.80
iter:  15 19:15:37 -4453.417571c -5.41  -3.91
iter:  16 19:16:26 -4453.417467c -6.76  -4.19c
iter:  17 19:17:17 -4453.417452c -6.77  -4.26c
iter:  18 19:18:24 -4453.417397c -6.78  -4.34c
iter:  19 19:19:45 -4453.417422c -6.86  -4.35c
iter:  20 19:20:46 -4453.417456c -7.69c -4.72c

Converged after 20 iterations.

Dipole moment: (3.248184, -15.835627, 0.003311) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +524.330119
Potential:     -547.010465
External:        +0.000000
XC:            -4429.839281
Entropy (-ST):   -0.650563
Local:           -0.572548
--------------------------
Free energy:   -4453.742737
Extrapolated:  -4453.417456

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.29539    1.35897
  0   331      0.45939    0.58282
  0   332      0.47679    0.51364
  0   333      0.52994    0.33761

  1   330      0.05300    1.91979
  1   331      0.18702    1.72473
  1   332      0.22122    1.63308
  1   333      0.28325    1.41068


Fermi level: 0.37053

No gap

Forces in eV/Ang:
  0 Cu   -0.04226   -0.04409   -0.07565
  1 Cu   -0.01204    0.00417   -0.18414
  2 Cu   -0.05284    0.04907   -0.06730
  3 Cu   -0.12983    0.02934   -0.18811
  4 Cu   -0.02174   -0.07979    0.00030
  5 Cu    0.04297    0.03518    0.10757
  6 Cu   -0.06409   -0.06261   -0.00546
  7 Cu    0.02208    0.08743    0.06814
  8 Cu   -0.02998   -0.02804    0.05562
  9 Cu    0.02745    0.01348   -0.00348
 10 Cu   -0.04616   -0.04806    0.05565
 11 Cu   -0.03977   -0.03644    0.09381
 12 Cu   -0.01985    0.07885    0.16739
 13 Cu   -0.02831   -0.01115    0.02236
 14 Cu   -0.01803   -0.04864    0.12904
 15 Cu    0.00446    0.03940    0.05265
 16 Cu    0.09826   -0.05003   -0.11233
 17 Cu   -0.02075   -0.07427   -0.12516
 18 Cu    0.08291    0.06359    0.00964
 19 Cu    0.01856    0.06480   -0.06820
 20 Cu   -0.04879   -0.16709   -0.04496
 21 Cu    0.06874    0.07653    0.21468
 22 Cu   -0.06746    0.06911   -0.05344
 23 Cu   -0.02206    0.04422    0.23478
 24 Cu    0.00125    0.09520   -0.04656
 25 Cu    0.02699   -0.08775   -0.15088
 26 Cu   -0.01741   -0.02410    0.01131
 27 Cu    0.05571   -0.06663    0.06917
 28 Cu    0.01992   -0.05019   -0.12122
 29 Cu   -0.00417    0.04135   -0.14865
 30 Cu    0.02361    0.03835   -0.08146
 31 Cu   -0.01291    0.02836   -0.04460
 32 Cu    0.01813   -0.02515    0.01563
 33 Cu   -0.03571   -0.10878   -0.11225
 34 Cu    0.11053   -0.04121   -0.00093
 35 Cu    0.16500   -0.22335   -0.20716
 36 Cu   -0.12777    0.10247    0.10300
 37 Cu    0.04332   -0.03479   -0.18542
 38 Cu    0.00390    0.04226    0.01426
 39 Cu   -0.03086   -0.01141   -0.01628
 40 Cu    0.03947   -0.02701    0.00861
 41 Cu    0.00405   -0.03582   -0.06171
 42 Cu    0.00229   -0.01480    0.16180
 43 Cu    0.04288    0.02994   -0.09264
 44 Cu   -0.02632    0.06448   -0.01910
 45 Cu   -0.02550    0.00865   -0.01980
 46 Cu   -0.00674    0.09436    0.00396
 47 Cu    0.03628    0.14748    0.42853
 48 Cu    0.09787   -0.03114   -0.09392
 49 Cu    0.00997    0.03833    0.11692
 50 Cu    0.02249    0.05390   -0.12884
 51 Cu    0.03573    0.03607   -0.07397
 52 Cu   -0.04001    0.03860   -0.12698
 53 Cu   -0.00793   -0.10713    0.04621
 54 Cl   -0.03555    0.03337   -0.04481
 55 Cl   -0.01105   -0.00834    0.09983
 56 Cl   -0.18971   -0.13733   -0.17772
 57 Cl    0.09274    0.13224    0.11190
 58 Cl   -0.08031   -0.13913   -0.07559
 59 Cl    0.14043    0.10755    0.40889
 60 Cl   -0.29732   -0.15906   -0.09939
 61 Cl    0.28550    0.20196    0.02515
 62 Cl   -0.05837   -0.12386   -0.24351
 63 Cl    0.02070    0.11423    0.46598

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.896168   -0.007778    9.931827    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.210106    2.270844    9.955296    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.324784   -0.021443   10.007433    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.600002    2.281297   10.156923    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.917205    3.014913   12.223437    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.584835    0.719794   12.131338    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.520752    3.036708   12.141146    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.228305    0.740795   12.015137    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.509939    1.515687   14.224441    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.818635    3.790984   14.292468    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.909694    1.500786   14.245746    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.223037    3.787899   14.299944    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.904217   -0.025419   16.412404    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.196604    2.251181   16.395403    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.270110    0.008385   16.387507    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.582625    2.251278   16.362488    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.881353    3.029532   18.498959    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.617530    0.750580   18.489597    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.495956    3.012236   18.554734    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.229954    0.729081   18.554896    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.517011    1.552052   20.685999    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.806634    3.765100   20.773248    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.924082    1.572759   20.546048    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.202960    3.819697   20.567483    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.515627    4.499519    9.999978    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.860756    4.486751   10.268573    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.238156    5.302436   12.195576    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.780334    5.314042   12.129585    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.110157    6.062647   14.265908    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.519819    6.037363   14.338383    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.506808    4.524717   16.469462    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.891070    4.535573   16.436026    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.216641    5.344238   18.561256    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.787790    5.305107   18.695490    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.147543    6.046177   20.751555    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.504106    6.060163   20.959619    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.518160   -0.000616    9.764451    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.829278    2.238274   10.125865    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.135269    3.013528   12.189163    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.810743    0.710686   12.126859    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.122376    1.506137   14.258089    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.431390    3.791629   14.324554    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.495548    0.001497   16.344694    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.789839    2.257580   16.387683    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.098136    3.040559   18.455463    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.783430    0.750997   18.486469    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.165291    1.579765   20.406023    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.444318    3.753041   20.490575    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.106539    4.484283   10.146660    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.405909    5.302960   12.193971    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.744721    6.031645   14.298143    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.105779    4.547623   16.441945    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.435982    5.327114   18.550323    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.715631    6.076044   20.662791    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.015751    2.508485   22.730457    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.895162    3.485922    7.981822    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.761593    4.481522   22.540928    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.187644    1.456731    8.124941    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.759210    5.472463    8.130979    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.202617    0.486808   22.502933    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.126410    4.552380   22.721770    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.813323    1.504874    7.977795    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.077970    5.539358    8.308554    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.921317    0.537807   22.340681    ( 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 19:22:08 -4453.468083  -2.83
iter:   2 19:22:56 -4453.585620  -3.73  -2.89
iter:   3 19:23:44 -4453.428513c -4.36  -2.59
iter:   4 19:24:34 -4453.416276c -4.16  -3.16
iter:   5 19:25:31 -4453.415205c -4.74  -3.18
iter:   6 19:26:22 -4453.415518c -5.19  -3.30
iter:   7 19:27:11 -4453.418363c -5.23  -3.52
iter:   8 19:28:01 -4453.416338c -6.50  -3.56
iter:   9 19:28:55 -4453.417003c -5.72  -3.66
iter:  10 19:29:43 -4453.415899c -5.98  -3.87
iter:  11 19:30:39 -4453.415675c -6.57  -3.90
iter:  12 19:31:20 -4453.415439c -6.53  -4.20c
iter:  13 19:32:04 -4453.415501c -7.28  -4.28c
iter:  14 19:32:46 -4453.415546c -7.31  -4.31c
iter:  15 19:33:31 -4453.415650c -6.86  -4.50c
iter:  16 19:34:21 -4453.415569c -7.50c -4.69c

Converged after 16 iterations.

Dipole moment: (2.799724, -15.695127, 0.002785) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +521.719569
Potential:     -544.912950
External:        +0.000000
XC:            -4429.292994
Entropy (-ST):   -0.653551
Local:           -0.602418
--------------------------
Free energy:   -4453.742344
Extrapolated:  -4453.415569

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.30323    1.40107
  0   331      0.47258    0.60157
  0   332      0.48926    0.53379
  0   333      0.53884    0.36300

  1   330      0.06755    1.92217
  1   331      0.21105    1.70934
  1   332      0.24235    1.62267
  1   333      0.28453    1.47652


Fermi level: 0.38822

No gap

Forces in eV/Ang:
  0 Cu   -0.03549   -0.03877   -0.06553
  1 Cu   -0.01337    0.00619   -0.16330
  2 Cu   -0.04356    0.04112   -0.05618
  3 Cu   -0.11271    0.02218   -0.17102
  4 Cu   -0.01868   -0.06736   -0.00491
  5 Cu    0.03755    0.02760    0.09477
  6 Cu   -0.05503   -0.05663   -0.00656
  7 Cu    0.02052    0.07304    0.05593
  8 Cu   -0.02665   -0.02462    0.04935
  9 Cu    0.02497    0.01152   -0.00101
 10 Cu   -0.04172   -0.04041    0.04461
 11 Cu   -0.03410   -0.03226    0.08346
 12 Cu   -0.01781    0.06985    0.14750
 13 Cu   -0.02581   -0.00935    0.01811
 14 Cu   -0.01446   -0.04220    0.11102
 15 Cu    0.00416    0.03581    0.04355
 16 Cu    0.08584   -0.04276   -0.09230
 17 Cu   -0.02437   -0.06387   -0.10054
 18 Cu    0.07168    0.05834    0.01033
 19 Cu    0.01722    0.05785   -0.05743
 20 Cu   -0.04153   -0.14587   -0.03339
 21 Cu    0.06223    0.06308    0.18977
 22 Cu   -0.06184    0.05857   -0.04881
 23 Cu   -0.01786    0.03190    0.19033
 24 Cu    0.00212    0.08448   -0.04455
 25 Cu    0.01998   -0.07271   -0.13790
 26 Cu   -0.01675   -0.02276    0.01018
 27 Cu    0.04754   -0.05884    0.06090
 28 Cu    0.01811   -0.04501   -0.10630
 29 Cu   -0.00319    0.03704   -0.12621
 30 Cu    0.02117    0.03360   -0.07110
 31 Cu   -0.01196    0.02349   -0.03915
 32 Cu    0.01947   -0.02249    0.01480
 33 Cu   -0.03195   -0.09070   -0.09300
 34 Cu    0.09226   -0.03136   -0.00329
 35 Cu    0.10790   -0.15474   -0.13274
 36 Cu   -0.08413    0.06068    0.05725
 37 Cu    0.03951   -0.02561   -0.15076
 38 Cu    0.00022    0.03684    0.01269
 39 Cu   -0.02923   -0.00965   -0.01506
 40 Cu    0.03527   -0.02188    0.00776
 41 Cu    0.00328   -0.03192   -0.05289
 42 Cu    0.00154   -0.01366    0.13898
 43 Cu    0.03699    0.02697   -0.08242
 44 Cu   -0.02149    0.05288   -0.00869
 45 Cu   -0.01953    0.00946   -0.01787
 46 Cu    0.00074    0.07634    0.01474
 47 Cu    0.03429    0.12666    0.36707
 48 Cu    0.08687   -0.02263   -0.08828
 49 Cu    0.01441    0.03369    0.09617
 50 Cu    0.01810    0.04709   -0.11082
 51 Cu    0.03233    0.03010   -0.05958
 52 Cu   -0.03457    0.03477   -0.10902
 53 Cu   -0.00759   -0.09135    0.03644
 54 Cl   -0.03758    0.03657   -0.03095
 55 Cl   -0.01123   -0.00741    0.08077
 56 Cl   -0.15048   -0.11790   -0.15289
 57 Cl    0.06590    0.11349    0.10517
 58 Cl   -0.06140   -0.11857   -0.05738
 59 Cl    0.10950    0.08697    0.35170
 60 Cl   -0.26920   -0.18756   -0.06179
 61 Cl    0.24802    0.21001    0.00330
 62 Cl   -0.07684   -0.12219   -0.17684
 63 Cl    0.06869    0.11364    0.34643

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.896646   -0.007426    9.935903    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.211826    2.269940    9.953807    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.325357   -0.021370   10.007357    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.601416    2.280064   10.160708    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.918289    3.013732   12.227545    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.584283    0.718918   12.132405    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.521423    3.038026   12.140950    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.229870    0.739557   12.012593    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.510001    1.516278   14.222104    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.818443    3.791380   14.293588    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.910302    1.500703   14.245138    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.224319    3.788604   14.300369    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.904733   -0.026335   16.411352    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.196567    2.250926   16.394320    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.270375    0.009220   16.386169    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.582600    2.250696   16.360117    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.880797    3.029766   18.497205    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.619368    0.752056   18.487547    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.495092    3.011251   18.555228    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.230600    0.728744   18.554485    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.519350    1.552942   20.687994    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.804741    3.765387   20.776304    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.926110    1.573629   20.544235    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.204854    3.819653   20.564607    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.514369    4.499217    9.998273    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.860679    4.483665   10.278634    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.238996    5.303301   12.198305    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.779142    5.314587   12.130156    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.109437    6.063479   14.266458    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.519902    6.036871   14.341621    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.506758    4.524219   16.472474    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.891550    4.535625   16.436835    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.217293    5.346119   18.561318    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.786205    5.306797   18.699674    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.148421    6.045611   20.747295    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.502425    6.061130   20.970365    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.519736   -0.000806    9.755737    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.828144    2.238916   10.129037    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.135596    3.013336   12.191113    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.810609    0.709674   12.126858    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.121538    1.506266   14.257792    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.431163    3.792561   14.326628    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.495276    0.001943   16.341510    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.788245    2.257262   16.387358    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.097146    3.042573   18.450575    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.782859    0.750778   18.483757    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.165799    1.584344   20.395086    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.444588    3.753078   20.483475    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.105009    4.484253   10.148873    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.404494    5.302465   12.195801    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.744249    6.030917   14.299542    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.105040    4.548461   16.442565    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.436779    5.328241   18.549181    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.716459    6.076565   20.662480    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.011669    2.504764   22.730290    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.896166    3.487028    7.983082    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.751339    4.475580   22.535835    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.196841    1.457910    8.129025    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.756241    5.476611    8.134957    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.204804    0.479060   22.495861    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.098793    4.543975   22.719899    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.838053    1.514041    7.979959    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.062589    5.535985    8.322893    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.937858    0.542988   22.324332    ( 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 19:36:10 -4453.423318  -3.36
iter:   2 19:37:00 -4453.424172  -4.62  -3.32
iter:   3 19:37:58 -4453.421552c -5.39  -3.31
iter:   4 19:39:01 -4453.418387c -4.91  -3.40
iter:   5 19:40:02 -4453.419320c -5.31  -3.64
iter:   6 19:41:05 -4453.417255c -5.74  -3.72
iter:   7 19:42:00 -4453.416882c -6.19  -3.84
iter:   8 19:42:48 -4453.417386c -6.01  -3.92
iter:   9 19:43:37 -4453.417674c -6.64  -4.18c
iter:  10 19:44:29 -4453.417609c -6.28  -4.34c
iter:  11 19:45:32 -4453.417701c -7.02  -4.51c
iter:  12 19:46:21 -4453.417606c -6.87  -4.62c
iter:  13 19:47:10 -4453.417610c -6.99  -4.71c
iter:  14 19:47:58 -4453.417598c -7.58c -4.96c

Converged after 14 iterations.

Dipole moment: (3.095021, -15.773057, 0.003144) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +523.175368
Potential:     -546.082768
External:        +0.000000
XC:            -4429.600538
Entropy (-ST):   -0.652316
Local:           -0.583502
--------------------------
Free energy:   -4453.743756
Extrapolated:  -4453.417598

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.29908    1.37767
  0   331      0.46550    0.59071
  0   332      0.48252    0.52241
  0   333      0.53406    0.34869

  1   330      0.05967    1.92082
  1   331      0.19827    1.71697
  1   332      0.23095    1.62792
  1   333      0.28371    1.44157


Fermi level: 0.37855

No gap

Forces in eV/Ang:
  0 Cu   -0.03908   -0.04149   -0.07091
  1 Cu   -0.01028    0.00405   -0.17484
  2 Cu   -0.04890    0.04643   -0.06279
  3 Cu   -0.12193    0.02524   -0.17963
  4 Cu   -0.01956   -0.07557   -0.00120
  5 Cu    0.04093    0.03190    0.10250
  6 Cu   -0.05958   -0.05927   -0.00621
  7 Cu    0.02075    0.08158    0.06193
  8 Cu   -0.02851   -0.02608    0.05239
  9 Cu    0.02615    0.01312   -0.00397
 10 Cu   -0.04427   -0.04482    0.04863
 11 Cu   -0.03682   -0.03403    0.08745
 12 Cu   -0.01801    0.07527    0.15790
 13 Cu   -0.02728   -0.01073    0.02197
 14 Cu   -0.01737   -0.04491    0.12030
 15 Cu    0.00426    0.03812    0.04995
 16 Cu    0.09317   -0.04613   -0.10417
 17 Cu   -0.02239   -0.06896   -0.11352
 18 Cu    0.07713    0.06043    0.01017
 19 Cu    0.01845    0.06317   -0.06332
 20 Cu   -0.04544   -0.15586   -0.04054
 21 Cu    0.06307    0.07131    0.20430
 22 Cu   -0.06458    0.06370   -0.05309
 23 Cu   -0.01788    0.03915    0.21467
 24 Cu    0.00155    0.08965   -0.04471
 25 Cu    0.02428   -0.08072   -0.14427
 26 Cu   -0.01565   -0.02374    0.01087
 27 Cu    0.05127   -0.06376    0.06553
 28 Cu    0.01834   -0.04814   -0.11492
 29 Cu   -0.00365    0.03917   -0.13974
 30 Cu    0.02256    0.03545   -0.07717
 31 Cu   -0.01339    0.02611   -0.04069
 32 Cu    0.01809   -0.02474    0.01531
 33 Cu   -0.03337   -0.10162   -0.10255
 34 Cu    0.10170   -0.03710   -0.00182
 35 Cu    0.13572   -0.19207   -0.16825
 36 Cu   -0.10568    0.08442    0.07805
 37 Cu    0.03968   -0.03108   -0.16925
 38 Cu    0.00116    0.03956    0.01387
 39 Cu   -0.03009   -0.01006   -0.01592
 40 Cu    0.03785   -0.02489    0.00726
 41 Cu    0.00345   -0.03381   -0.05856
 42 Cu    0.00212   -0.01433    0.15206
 43 Cu    0.04042    0.02812   -0.08668
 44 Cu   -0.02431    0.06022   -0.01604
 45 Cu   -0.02354    0.00965   -0.01938
 46 Cu   -0.00291    0.08532    0.00789
 47 Cu    0.03531    0.13829    0.40011
 48 Cu    0.09190   -0.02679   -0.09010
 49 Cu    0.01149    0.03663    0.10727
 50 Cu    0.02112    0.05041   -0.12050
 51 Cu    0.03494    0.03299   -0.06569
 52 Cu   -0.03734    0.03553   -0.12063
 53 Cu   -0.00647   -0.10097    0.04260
 54 Cl   -0.03828    0.04383   -0.03595
 55 Cl   -0.00944   -0.01463    0.08960
 56 Cl   -0.17108   -0.12268   -0.17346
 57 Cl    0.08039    0.11821    0.11298
 58 Cl   -0.07025   -0.12739   -0.06459
 59 Cl    0.12507    0.09712    0.38302
 60 Cl   -0.27933   -0.16625   -0.08857
 61 Cl    0.26654    0.20073    0.02089
 62 Cl   -0.06923   -0.12632   -0.21209
 63 Cl    0.04936    0.11795    0.40989

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.899199   -0.006028    9.961630    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.223498    2.264026    9.941409    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.328606   -0.019886   10.006461    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.609036    2.273492   10.184962    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.925235    3.004856   12.255530    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.581728    0.714110   12.141294    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.524870    3.045728   12.140095    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.240614    0.733295   11.996798    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.509981    1.519616   14.208044    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.817459    3.794479   14.300759    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.913702    1.499196   14.242581    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.231929    3.792647   14.305487    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.907747   -0.031379   16.406832    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.196031    2.248791   16.387655    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.271627    0.013518   16.379593    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.582443    2.247493   16.345022    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.878256    3.030831   18.482826    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.631535    0.760167   18.470875    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.490611    3.005838   18.558456    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.235396    0.727327   18.550291    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.533907    1.555978   20.700100    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.792711    3.768851   20.799982    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.939210    1.580573   20.530541    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.216090    3.820410   20.547686    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.505804    4.498812    9.986952    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.859726    4.461653   10.345115    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.244390    5.308653   12.216722    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.772102    5.317280   12.135137    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.105046    6.068402   14.268349    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.520282    6.034491   14.360120    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.506616    4.521634   16.490418    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894322    4.536767   16.441233    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.222146    5.358440   18.562334    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.774989    5.315690   18.725281    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.155856    6.041427   20.719437    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.494043    6.065536   21.039368    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.528554   -0.001273    9.699028    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.822314    2.242586   10.148766    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.138270    3.012720   12.204991    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.808901    0.702536   12.126458    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.116852    1.506281   14.256208    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.429773    3.798000   14.339884    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.493608    0.004469   16.323341    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.778586    2.255649   16.382920    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.089882    3.056887   18.417367    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.778440    0.749595   18.465305    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.170060    1.616437   20.320440    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.446483    3.755007   20.441270    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.095948    4.482687   10.164359    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.394753    5.300122   12.210842    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.741674    6.027358   14.306588    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.100574    4.554589   16.444818    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.441029    5.335963   18.539312    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.721526    6.078303   20.660557    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.982962    2.481018   22.728798    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.903329    3.493960    7.992890    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.678830    4.434585   22.499273    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.260820    1.467017    8.158062    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.734076    5.503240    8.160699    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.223044    0.428063   22.453431    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.908749    4.483617   22.704391    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.008506    1.579352    7.996420    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.957435    5.509759    8.418521    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.051021    0.581333   22.218295    ( 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 19:49:11 -4453.773462  -1.72
iter:   2 19:49:59 -4454.042458  -2.82  -2.40
iter:   3 19:50:52 -4453.521638  -3.48  -2.31
iter:   4 19:51:40 -4453.453974  -3.60  -2.56
iter:   5 19:52:33 -4453.413691c -3.27  -2.68
iter:   6 19:53:37 -4453.391468c -4.18  -2.85
iter:   7 19:54:38 -4453.365810c -4.24  -2.93
iter:   8 19:55:25 -4453.358110c -4.95  -3.06
iter:   9 19:56:12 -4453.377311c -4.40  -3.15
iter:  10 19:56:59 -4453.362360c -4.91  -3.12
iter:  11 19:57:46 -4453.357786c -5.42  -3.55
iter:  12 19:58:33 -4453.358663c -5.16  -3.66
iter:  13 19:59:20 -4453.358375c -6.02  -3.80
iter:  14 20:00:07 -4453.357917c -6.13  -3.91
iter:  15 20:00:54 -4453.357610c -6.01  -4.07c
iter:  16 20:01:40 -4453.357580c -6.97  -4.26c
iter:  17 20:02:27 -4453.357796c -6.71  -4.34c
iter:  18 20:03:15 -4453.357602c -7.58c -4.54c

Converged after 18 iterations.

Dipole moment: (2.096690, -16.214913, 0.011952) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +534.370715
Potential:     -555.102380
External:        +0.000000
XC:            -4431.774232
Entropy (-ST):   -0.618816
Local:           -0.542298
--------------------------
Free energy:   -4453.667010
Extrapolated:  -4453.357602

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.27810    1.24642
  0   331      0.42612    0.54699
  0   332      0.44972    0.45835
  0   333      0.51384    0.27077

  1   330      0.02559    1.90768
  1   331      0.10454    1.80737
  1   332      0.15802    1.69211
  1   333      0.29821    1.14993


Fermi level: 0.32842

No gap

Forces in eV/Ang:
  0 Cu   -0.06841   -0.05910   -0.08901
  1 Cu   -0.01024   -0.01214   -0.22828
  2 Cu   -0.08016    0.06971   -0.09449
  3 Cu   -0.18385    0.03517   -0.23325
  4 Cu   -0.03025   -0.11703    0.01756
  5 Cu    0.05396    0.05143    0.13131
  6 Cu   -0.08739   -0.07908   -0.00709
  7 Cu    0.02317    0.12748    0.10763
  8 Cu   -0.03793   -0.03622    0.06992
  9 Cu    0.03076    0.01436   -0.01647
 10 Cu   -0.05616   -0.07231    0.09505
 11 Cu   -0.05365   -0.04751    0.11451
 12 Cu   -0.02204    0.09883    0.20709
 13 Cu   -0.03008   -0.01152    0.03596
 14 Cu   -0.02942   -0.06593    0.16845
 15 Cu    0.00285    0.05073    0.07542
 16 Cu    0.12837   -0.06565   -0.14635
 17 Cu   -0.00262   -0.10151   -0.19032
 18 Cu    0.11447    0.07875    0.01369
 19 Cu    0.01257    0.08040   -0.09072
 20 Cu   -0.07336   -0.22370   -0.11282
 21 Cu    0.07788    0.11200    0.26096
 22 Cu   -0.07612    0.08313   -0.04369
 23 Cu   -0.02897    0.07498    0.35514
 24 Cu    0.00991    0.12713   -0.02358
 25 Cu    0.06476   -0.14069   -0.15717
 26 Cu   -0.01572   -0.02736    0.01082
 27 Cu    0.07917   -0.08507    0.08454
 28 Cu    0.02146   -0.05961   -0.14885
 29 Cu   -0.00627    0.05020   -0.20313
 30 Cu    0.02930    0.05021   -0.10650
 31 Cu   -0.01315    0.04260   -0.06194
 32 Cu    0.00563   -0.03899    0.01505
 33 Cu   -0.04345   -0.15714   -0.17109
 34 Cu    0.16597   -0.06068   -0.01317
 35 Cu    0.48509   -0.60970   -0.60419
 36 Cu   -0.38836    0.36630    0.39649
 37 Cu    0.04304   -0.06255   -0.28631
 38 Cu    0.00737    0.05272    0.01365
 39 Cu   -0.02685   -0.00685   -0.01766
 40 Cu    0.04658   -0.04025    0.01002
 41 Cu    0.00745   -0.04682   -0.08495
 42 Cu    0.00487   -0.01638    0.21384
 43 Cu    0.05764    0.03724   -0.11555
 44 Cu   -0.02943    0.10586   -0.05340
 45 Cu   -0.04003    0.00522   -0.02217
 46 Cu   -0.05847    0.14211   -0.02939
 47 Cu    0.06162    0.20434    0.56958
 48 Cu    0.11982   -0.04713   -0.11562
 49 Cu   -0.00389    0.04701    0.16693
 50 Cu    0.03594    0.07284   -0.16833
 51 Cu    0.04564    0.05735   -0.12455
 52 Cu   -0.05133    0.04305   -0.16665
 53 Cu   -0.00088   -0.13786    0.07273
 54 Cl   -0.02081    0.03050   -0.05595
 55 Cl   -0.01068   -0.01185    0.13361
 56 Cl   -0.32138   -0.20344   -0.23463
 57 Cl    0.19149    0.19899    0.13115
 58 Cl   -0.17323   -0.23595   -0.14126
 59 Cl    0.28780    0.22931    0.58763
 60 Cl   -0.25479    0.00700   -0.23707
 61 Cl    0.32406    0.09732    0.12055
 62 Cl    0.20505   -0.15125   -0.66613
 63 Cl   -0.41803    0.18700    1.06583

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.897070   -0.007194    9.940178    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.213765    2.268957    9.951747    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.325897   -0.021123   10.007208    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.602682    2.278972   10.164738    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.919444    3.012257   12.232195    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.583859    0.718119   12.133882    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.521996    3.039306   12.140808    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.231656    0.738516   12.009968    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.509998    1.516832   14.219767    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.818279    3.791895   14.294779    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.910867    1.500453   14.244713    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.225584    3.789276   14.301219    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.905234   -0.027174   16.410601    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.196478    2.250571   16.393212    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.270583    0.009935   16.385076    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.582574    2.250163   16.357609    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.880375    3.029943   18.494815    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.621390    0.753404   18.484776    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.494347    3.010352   18.555764    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.231397    0.728508   18.553788    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.521769    1.553446   20.690006    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.802742    3.765962   20.780238    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.928287    1.574783   20.541959    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.206721    3.819779   20.561795    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.512945    4.499150    9.996392    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.860521    4.480007   10.289682    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.239893    5.304191   12.201366    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.777972    5.315035   12.130984    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.108708    6.064297   14.266772    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.519965    6.036476   14.344695    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.506735    4.523789   16.475456    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892011    4.535815   16.437566    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.218100    5.348167   18.561487    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.784341    5.308275   18.703929    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.149656    6.044916   20.742666    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.501032    6.061862   20.981832    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.521201   -0.000884    9.746313    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.827175    2.239526   10.132316    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.136041    3.013233   12.193419    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.810325    0.708488   12.126791    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.120759    1.506268   14.257529    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.430932    3.793465   14.328831    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.494999    0.002363   16.338491    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.786640    2.256994   16.386621    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.095939    3.044951   18.445057    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.782125    0.750582   18.480691    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.166507    1.589678   20.382681    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.444903    3.753399   20.476461    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.103503    4.483993   10.151447    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.402875    5.302076   12.198300    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.743821    6.030326   14.300713    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.104298    4.549480   16.442939    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.437485    5.329524   18.547541    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.717301    6.076854   20.662160    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.006898    2.500818   22.730042    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.897356    3.488180    7.984712    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.739290    4.468767   22.529759    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.207473    1.459424    8.133850    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.752557    5.481036    8.139235    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.207835    0.470585   22.488810    ( 0.0000,  0.0000,  0.0000)
  60 Cl     4.067211    4.533945   22.717322    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.866379    1.524895    7.982694    ( 0.0000,  0.0000,  0.0000)
  62 Cl     3.045115    5.531627    8.338784    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.956664    0.549361   22.306711    ( 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 20:04:32 -4453.741617  -1.81
iter:   2 20:05:20 -4453.889155  -2.93  -2.52
iter:   3 20:06:25 -4453.549979  -3.70  -2.38
iter:   4 20:07:14 -4453.559278  -2.93  -2.68
iter:   5 20:08:02 -4453.509248c -4.16  -2.62
iter:   6 20:09:03 -4453.449771c -3.93  -2.70
iter:   7 20:10:04 -4453.430359c -4.32  -2.87
iter:   8 20:11:00 -4453.442512c -4.73  -3.04
iter:   9 20:11:49 -4453.429645c -4.89  -3.01
iter:  10 20:12:37 -4453.421964c -4.71  -3.27
iter:  11 20:13:26 -4453.420708c -5.25  -3.34
iter:  12 20:14:14 -4453.422384c -5.52  -3.62
iter:  13 20:15:12 -4453.421565c -6.11  -3.75
iter:  14 20:16:03 -4453.422363c -5.50  -3.79
iter:  15 20:16:53 -4453.421971c -6.59  -4.00
iter:  16 20:17:48 -4453.421952c -6.62  -4.28c
iter:  17 20:18:52 -4453.421918c -7.27  -4.34c
iter:  18 20:19:52 -4453.421868c -7.11  -4.34c
iter:  19 20:20:46 -4453.422067c -7.04  -4.43c
iter:  20 20:21:41 -4453.421862c -7.60c -4.60c

Converged after 20 iterations.

Dipole moment: (3.306698, -15.845938, 0.003260) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +524.914128
Potential:     -547.484482
External:        +0.000000
XC:            -4429.931854
Entropy (-ST):   -0.649788
Local:           -0.594760
--------------------------
Free energy:   -4453.746756
Extrapolated:  -4453.421862

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.29383    1.35260
  0   331      0.45698    0.58028
  0   332      0.47479    0.50976
  0   333      0.52858    0.33299

  1   330      0.05058    1.91933
  1   331      0.18289    1.72735
  1   332      0.21742    1.63541
  1   333      0.28364    1.39638


Fermi level: 0.36751

No gap

Forces in eV/Ang:
  0 Cu   -0.04437   -0.04497   -0.07356
  1 Cu   -0.01051    0.00367   -0.18515
  2 Cu   -0.05413    0.04867   -0.06841
  3 Cu   -0.13219    0.02842   -0.19008
  4 Cu   -0.02201   -0.08014   -0.00053
  5 Cu    0.04297    0.03436    0.10681
  6 Cu   -0.06359   -0.06403   -0.00608
  7 Cu    0.02230    0.08746    0.06969
  8 Cu   -0.03010   -0.02750    0.05542
  9 Cu    0.02704    0.01289   -0.00541
 10 Cu   -0.04656   -0.04817    0.05705
 11 Cu   -0.03966   -0.03717    0.09360
 12 Cu   -0.01891    0.07938    0.16605
 13 Cu   -0.02784   -0.01027    0.02426
 14 Cu   -0.01929   -0.04917    0.12837
 15 Cu    0.00437    0.04163    0.05153
 16 Cu    0.09894   -0.05041   -0.11083
 17 Cu   -0.02030   -0.07478   -0.12292
 18 Cu    0.08299    0.06525    0.01050
 19 Cu    0.01615    0.06496   -0.06746
 20 Cu   -0.04807   -0.16781   -0.04781
 21 Cu    0.06565    0.07566    0.21580
 22 Cu   -0.06902    0.06753   -0.05084
 23 Cu   -0.01859    0.04474    0.23525
 24 Cu    0.00104    0.09636   -0.04428
 25 Cu    0.02878   -0.09071   -0.14804
 26 Cu   -0.01745   -0.02436    0.00967
 27 Cu    0.05708   -0.06668    0.06833
 28 Cu    0.01915   -0.05019   -0.11969
 29 Cu   -0.00404    0.04119   -0.14983
 30 Cu    0.02343    0.03759   -0.08125
 31 Cu   -0.01369    0.02809   -0.04498
 32 Cu    0.01824   -0.02668    0.01613
 33 Cu   -0.03625   -0.10852   -0.11446
 34 Cu    0.11305   -0.03978   -0.00366
 35 Cu    0.17422   -0.23723   -0.22347
 36 Cu   -0.13600    0.11335    0.11500
 37 Cu    0.04038   -0.03592   -0.18552
 38 Cu    0.00213    0.04236    0.01393
 39 Cu   -0.03072   -0.00981   -0.01710
 40 Cu    0.03980   -0.02664    0.00871
 41 Cu    0.00400   -0.03742   -0.06039
 42 Cu    0.00252   -0.01484    0.16244
 43 Cu    0.04316    0.03057   -0.09233
 44 Cu   -0.02468    0.06526   -0.01916
 45 Cu   -0.02439    0.00906   -0.01893
 46 Cu   -0.00913    0.09515    0.00404
 47 Cu    0.03993    0.14828    0.43008
 48 Cu    0.09899   -0.03020   -0.09524
 49 Cu    0.00995    0.03852    0.11468
 50 Cu    0.02341    0.05476   -0.12779
 51 Cu    0.03699    0.03573   -0.07559
 52 Cu   -0.04020    0.03801   -0.12709
 53 Cu   -0.00619   -0.10577    0.04858
 54 Cl   -0.02939    0.03629   -0.03803
 55 Cl   -0.01581   -0.00954    0.09478
 56 Cl   -0.18270   -0.13815   -0.18363
 57 Cl    0.08977    0.13351    0.11608
 58 Cl   -0.08590   -0.14884   -0.07554
 59 Cl    0.15118    0.12556    0.41720
 60 Cl   -0.29134   -0.15196   -0.10460
 61 Cl    0.28455    0.19501    0.03011
 62 Cl   -0.03965   -0.13244   -0.26998
 63 Cl   -0.00484    0.12720    0.49688

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.896852   -0.006991    9.945234    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.214850    2.266955    9.930805    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.324326   -0.021514    9.986598    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.600053    2.271549   10.169708    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.922336    3.002971   12.240051    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.579572    0.709081   12.136861    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.523115    3.041768   12.129474    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.238983    0.730385   11.994157    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.508850    1.518646   14.202908    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.820071    3.792194   14.305762    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.909409    1.499094   14.233339    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.233701    3.792877   14.300124    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.906475   -0.024883   16.416655    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.193297    2.251056   16.383373    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.273488    0.016723   16.385923    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.583730    2.247846   16.350364    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.888275    3.029425   18.492496    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.622675    0.763027   18.488297    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.493694    3.008634   18.564659    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.235140    0.731513   18.554752    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.529650    1.551550   20.704642    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.804069    3.763978   20.804757    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.929801    1.578657   20.544552    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.224504    3.818767   20.582078    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.512087    4.500892    9.976318    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.870640    4.465900   10.295715    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.241367    5.305906   12.205027    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.774473    5.312839   12.133619    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.106985    6.063475   14.261022    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.519739    6.034429   14.360669    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.509343    4.523569   16.496367    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.895943    4.535989   16.443149    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.220150    5.354370   18.570803    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.777568    5.317948   18.729184    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.158009    6.042402   20.731191    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.502899    6.042697   21.023956    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.516296    0.010212    9.706269    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.814759    2.240004   10.114884    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.130657    3.012573   12.192677    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.811003    0.704150   12.115490    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.115955    1.507628   14.253027    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.429277    3.799727   14.330409    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.494214    0.005296   16.326337    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.777689    2.255408   16.387646    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.094679    3.055528   18.430091    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.781799    0.749714   18.477719    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.158844    1.609865   20.365628    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.454878    3.754139   20.456055    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.103128    4.483464   10.148124    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.403723    5.297005   12.192747    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.740461    6.025203   14.300138    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.105315    4.556711   16.453584    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.444128    5.340644   18.544887    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.723901    6.075007   20.680056    ( 0.0000,  0.0000,  0.0000)
  54 Cl     6.001397    2.480849   22.731159    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.890952    3.496326    7.990700    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.668614    4.433902   22.502414    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.265746    1.475390    8.154216    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.719346    5.486576    8.146837    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.237435    0.458987   22.478837    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.944006    4.520615   22.716077    ( 0.0000,  0.0000,  0.0000)
  61 Cl     6.976294    1.550813    7.978947    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.995423    5.540716    8.343515    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.000504    0.544599   22.311237    ( 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 20:22:58 -4454.179648  -2.11
iter:   2 20:23:47 -4453.904808  -2.61  -2.22
iter:   3 20:24:35 -4453.600771  -3.84  -2.51
iter:   4 20:25:24 -4453.588350c -4.85  -2.77
iter:   5 20:26:13 -4453.592744c -4.47  -2.79
iter:   6 20:27:03 -4453.526355c -3.93  -2.81
iter:   7 20:27:52 -4453.526492c -4.50  -3.09
iter:   8 20:28:42 -4453.534017c -5.03  -3.15
iter:   9 20:29:31 -4453.522309c -5.12  -3.15
iter:  10 20:30:21 -4453.525394c -5.54  -3.43
iter:  11 20:31:11 -4453.525706c -5.38  -3.44
iter:  12 20:32:01 -4453.522598c -5.27  -3.38
iter:  13 20:32:53 -4453.521218c -6.09  -3.53
iter:  14 20:33:44 -4453.520995c -6.92  -3.96
iter:  15 20:34:40 -4453.521059c -6.18  -4.02c
iter:  16 20:35:28 -4453.520882c -6.82  -4.11c
iter:  17 20:36:31 -4453.520858c -7.27  -4.22c
iter:  18 20:37:32 -4453.520891c -6.28  -4.25c
iter:  19 20:38:20 -4453.520921c -6.95  -4.39c
iter:  20 20:39:08 -4453.520829c -7.50c -4.54c

Converged after 20 iterations.

Dipole moment: (2.467482, -17.223830, 0.001942) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +526.670477
Potential:     -548.949677
External:        +0.000000
XC:            -4430.355087
Entropy (-ST):   -0.627155
Local:           -0.572964
--------------------------
Free energy:   -4453.834407
Extrapolated:  -4453.520829

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.28028    1.30821
  0   331      0.43910    0.55735
  0   332      0.46446    0.46128
  0   333      0.52787    0.27439

  1   330      0.03405    1.91374
  1   331      0.13453    1.78076
  1   332      0.17575    1.68646
  1   333      0.29771    1.22736


Fermi level: 0.34399

No gap

Forces in eV/Ang:
  0 Cu   -0.06555   -0.07064   -0.02662
  1 Cu   -0.01363   -0.01861   -0.17136
  2 Cu   -0.08986    0.05111   -0.05780
  3 Cu   -0.17829    0.07242   -0.14507
  4 Cu   -0.03513   -0.04939   -0.04301
  5 Cu    0.05166    0.06393    0.09034
  6 Cu   -0.07280   -0.07344   -0.00995
  7 Cu    0.01152    0.12208    0.08894
  8 Cu   -0.03097   -0.03827    0.08173
  9 Cu    0.01543    0.01583   -0.04275
 10 Cu   -0.03972   -0.06906    0.11789
 11 Cu   -0.06413   -0.05214    0.10471
 12 Cu   -0.01500    0.07464    0.16100
 13 Cu   -0.00927   -0.01185    0.05220
 14 Cu   -0.04532   -0.08088    0.14870
 15 Cu   -0.00507    0.06686    0.05955
 16 Cu    0.10092   -0.04548   -0.12822
 17 Cu   -0.01407   -0.08869   -0.14849
 18 Cu    0.10018    0.07661    0.03547
 19 Cu    0.00302    0.07454   -0.07705
 20 Cu   -0.07113   -0.21256   -0.11113
 21 Cu    0.06757    0.10178    0.21926
 22 Cu   -0.07678    0.04502   -0.04639
 23 Cu   -0.05402    0.01281    0.18114
 24 Cu    0.01229    0.13195    0.02281
 25 Cu    0.01474   -0.02869   -0.21806
 26 Cu   -0.02649   -0.04277   -0.02013
 27 Cu    0.07486   -0.08061    0.05475
 28 Cu    0.01523   -0.03659   -0.10968
 29 Cu   -0.00419    0.04568   -0.20246
 30 Cu    0.01909    0.04971   -0.12440
 31 Cu   -0.01554    0.04710   -0.06964
 32 Cu    0.01061   -0.04663    0.04512
 33 Cu   -0.03466   -0.14887   -0.17269
 34 Cu    0.12444   -0.01552    0.00416
 35 Cu    0.23181   -0.18808   -0.30559
 36 Cu   -0.18007    0.11976    0.22343
 37 Cu    0.06810   -0.01571   -0.13570
 38 Cu    0.01843    0.03963    0.00733
 39 Cu   -0.03096    0.00559   -0.03096
 40 Cu    0.04594   -0.04464    0.01823
 41 Cu    0.01317   -0.06803   -0.05727
 42 Cu    0.00857   -0.01320    0.19722
 43 Cu    0.06849    0.03937   -0.10627
 44 Cu   -0.02197    0.04893    0.01475
 45 Cu   -0.02089    0.02270    0.00090
 46 Cu   -0.01026   -0.07848    0.23810
 47 Cu    0.04765    0.17007    0.49463
 48 Cu    0.11935   -0.04786   -0.06719
 49 Cu    0.01024    0.03028    0.12541
 50 Cu    0.04820    0.09004   -0.14564
 51 Cu    0.03240    0.04400   -0.14230
 52 Cu   -0.05159    0.01185   -0.13327
 53 Cu    0.03275   -0.08972    0.06113
 54 Cl   -0.17779    0.17078   -0.04272
 55 Cl    0.08037   -0.09911    0.09820
 56 Cl   -0.22465   -0.17478   -0.17928
 57 Cl    0.13568    0.17292    0.04760
 58 Cl   -0.08325   -0.20719   -0.13405
 59 Cl    0.14552    0.15930    0.44287
 60 Cl   -0.25169   -0.30774   -0.12569
 61 Cl    0.30277    0.31471    0.02585
 62 Cl   -0.08408   -0.23118   -0.23161
 63 Cl    0.05576    0.28177    0.31449

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.896498   -0.006662    9.953394    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.216600    2.263724    9.897008    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.321790   -0.022145    9.953338    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.595810    2.259570   10.177728    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.927003    2.987985   12.252728    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.572654    0.694494   12.141669    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.524920    3.045741   12.111182    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.250808    0.717262   11.968640    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.506997    1.521573   14.175701    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.822962    3.792676   14.323485    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.907056    1.496901   14.214984    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.246801    3.798689   14.298356    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.908477   -0.021188   16.426426    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.188162    2.251839   16.367495    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.278176    0.027678   16.387290    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.585595    2.244106   16.338671    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.901023    3.028589   18.488753    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.624750    0.778558   18.493978    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.492640    3.005863   18.579013    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.241181    0.736362   18.556307    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.542368    1.548490   20.728262    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.806212    3.760775   20.844325    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.932246    1.584910   20.548735    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.253202    3.817134   20.614810    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.510702    4.503703    9.943922    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.886971    4.443133   10.305451    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.243746    5.308675   12.210936    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.768826    5.309297   12.137870    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.104205    6.062148   14.251741    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.519374    6.031127   14.386447    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.513554    4.523212   16.530113    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.902289    4.536269   16.452158    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.223458    5.364381   18.585839    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.766637    5.333559   18.769940    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.171490    6.038346   20.712672    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.505912    6.011768   21.091936    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.508380    0.028119    9.641645    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.794723    2.240774   10.086752    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.121968    3.011508   12.191480    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.812096    0.697149   12.097253    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.108201    1.509823   14.245761    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.426605    3.809833   14.332956    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.492948    0.010030   16.306724    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.763244    2.252848   16.389301    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.092647    3.072596   18.405939    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.781274    0.748314   18.472924    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.146477    1.642444   20.338108    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.470976    3.755334   20.423124    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.102522    4.482610   10.142763    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.405091    5.288821   12.183786    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.735038    6.016936   14.299210    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.106957    4.568382   16.470761    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.454849    5.358589   18.540604    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.734552    6.072027   20.708937    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.992518    2.448622   22.732961    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.880617    3.509473    8.000363    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.554556    4.377635   22.458286    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.359788    1.501155    8.187083    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.665748    5.495516    8.159106    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.285203    0.440269   22.462742    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.745176    4.499103   22.714068    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.153675    1.592641    7.972899    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.915229    5.555386    8.351150    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.071253    0.536914   22.318542    ( 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 20:40:40 -4455.669502  -1.70
iter:   2 20:41:31 -4454.672468  -2.09  -1.96
iter:   3 20:42:23 -4453.753314  -3.14  -2.30
iter:   4 20:43:13 -4453.701325  -3.98  -2.60
iter:   5 20:44:02 -4453.663579c -4.42  -2.65
iter:   6 20:44:56 -4453.589817c -3.45  -2.71
iter:   7 20:45:48 -4453.592540c -4.55  -2.97
iter:   8 20:46:36 -4453.584142c -4.59  -3.03
iter:   9 20:47:25 -4453.595100c -4.35  -3.18
iter:  10 20:48:15 -4453.590021c -5.32  -3.33
iter:  11 20:49:04 -4453.585706c -4.93  -3.40
iter:  12 20:49:53 -4453.583044c -5.60  -3.49
iter:  13 20:50:44 -4453.582901c -6.21  -3.74
iter:  14 20:51:34 -4453.583518c -5.60  -3.84
iter:  15 20:52:23 -4453.582899c -6.77  -4.07c
iter:  16 20:53:23 -4453.582830c -7.20  -4.14c
iter:  17 20:54:27 -4453.582511c -6.15  -4.18c
iter:  18 20:55:15 -4453.582824c -6.85  -4.32c
iter:  19 20:56:21 -4453.582963c -7.27  -4.46c
iter:  20 20:57:33 -4453.582884c -8.51c -4.63c

Converged after 20 iterations.

Dipole moment: (-2.600143, -19.447532, 0.005046) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +531.532855
Potential:     -552.991726
External:        +0.000000
XC:            -4431.263981
Entropy (-ST):   -0.573036
Local:           -0.573514
--------------------------
Free energy:   -4453.869402
Extrapolated:  -4453.582884

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.27429    1.27546
  0   331      0.42999    0.54126
  0   332      0.46564    0.41241
  0   333      0.54799    0.20468

  1   330      0.00124    1.92858
  1   331      0.06695    1.86666
  1   332      0.11999    1.78345
  1   333      0.33995    0.95450


Fermi level: 0.33084

No gap

Forces in eV/Ang:
  0 Cu   -0.10919   -0.11651    0.06554
  1 Cu   -0.01906   -0.07585   -0.09572
  2 Cu   -0.12715    0.05593   -0.02558
  3 Cu   -0.25616    0.13667   -0.08702
  4 Cu   -0.05390    0.00611   -0.12345
  5 Cu    0.06735    0.11275    0.06039
  6 Cu   -0.09273   -0.09137   -0.02727
  7 Cu   -0.00047    0.17691    0.11873
  8 Cu   -0.03248   -0.05390    0.12313
  9 Cu   -0.00040    0.02022   -0.09445
 10 Cu   -0.03024   -0.10965    0.22746
 11 Cu   -0.10324   -0.07770    0.12426
 12 Cu   -0.00719    0.06786    0.15033
 13 Cu    0.01817   -0.01296    0.08908
 14 Cu   -0.08948   -0.12954    0.17759
 15 Cu   -0.01898    0.11037    0.06271
 16 Cu    0.11002   -0.04334   -0.16541
 17 Cu   -0.00142   -0.11064   -0.19184
 18 Cu    0.13248    0.09479    0.08333
 19 Cu   -0.02004    0.08706   -0.09120
 20 Cu   -0.12230   -0.30594   -0.27631
 21 Cu    0.01845    0.14453    0.13599
 22 Cu   -0.08626    0.01431   -0.03910
 23 Cu   -0.12715   -0.01884    0.13438
 24 Cu    0.04708    0.21560    0.18192
 25 Cu   -0.00846    0.06612   -0.31690
 26 Cu   -0.04606   -0.07616   -0.06884
 27 Cu    0.10624   -0.09870    0.03097
 28 Cu    0.00729   -0.01342   -0.09083
 29 Cu   -0.00206    0.05340   -0.28286
 30 Cu    0.01328    0.06840   -0.19230
 31 Cu   -0.01809    0.07652   -0.11316
 32 Cu   -0.00213   -0.07710    0.09462
 33 Cu   -0.04665   -0.21403   -0.26778
 34 Cu    0.16083    0.02400    0.01740
 35 Cu    0.38962   -0.17950   -0.50378
 36 Cu   -0.35245    0.22523    0.49522
 37 Cu    0.11562   -0.00183   -0.08440
 38 Cu    0.04387    0.03579   -0.00436
 39 Cu   -0.03065    0.03035   -0.05873
 40 Cu    0.05522   -0.07287    0.03782
 41 Cu    0.02669   -0.12048   -0.04616
 42 Cu    0.01694   -0.01061    0.24716
 43 Cu    0.10676    0.05319   -0.13126
 44 Cu   -0.01778    0.01553    0.07780
 45 Cu   -0.01212    0.05028    0.03069
 46 Cu    0.00219   -0.32077    0.55318
 47 Cu    0.04965    0.21397    0.61495
 48 Cu    0.15051   -0.07906   -0.02386
 49 Cu    0.01077    0.01648    0.13966
 50 Cu    0.09024    0.14621   -0.16902
 51 Cu    0.02816    0.06777   -0.26433
 52 Cu   -0.07081   -0.03058   -0.14161
 53 Cu    0.06747   -0.06761    0.05494
 54 Cl   -0.39421    0.32317    0.09053
 55 Cl    0.22577   -0.18822   -0.02799
 56 Cl   -0.19405   -0.19377   -0.13540
 57 Cl    0.20070    0.23377   -0.06974
 58 Cl   -0.09245   -0.32889   -0.25273
 59 Cl    0.16471    0.23783    0.50828
 60 Cl   -0.09378   -0.45799   -0.17282
 61 Cl    0.22391    0.41280    0.04042
 62 Cl    0.03810   -0.43498   -0.34354
 63 Cl   -0.01543    0.51901    0.19861

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.889208   -0.016373    9.948714    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.209500    2.260090    9.859622    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.310020   -0.018528    9.938157    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.571628    2.258421   10.164943    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.924659    2.975814   12.246906    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.577306    0.692592   12.154734    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.515364    3.036706   12.098430    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.257045    0.724952   11.965923    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.500191    1.517065   14.179572    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.828049    3.793188   14.329687    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.899523    1.485289   14.220484    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.245815    3.793602   14.313156    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.906846   -0.009063   16.449782    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.182499    2.252105   16.364131    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.277181    0.024754   16.397101    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.586090    2.250174   16.340696    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.919576    3.024932   18.480530    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.615768    0.778227   18.484475    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.506579    3.017089   18.592166    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.243258    0.748982   18.550305    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.538238    1.519279   20.713243    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.815906    3.767027   20.887140    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.921309    1.586478   20.551491    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.258767    3.812357   20.645245    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.517393    4.526723    9.940641    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.897767    4.433627   10.284000    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.239770    5.300655   12.218947    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.775164    5.298941   12.146237    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.105959    6.055456   14.237233    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.520433    6.035459   14.381985    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.520856    4.530491   16.524985    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.902029    4.539975   16.446095    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.224236    5.357532   18.591253    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.757100    5.323568   18.769171    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.187535    6.043978   20.706342    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.536322    5.972764   21.081663    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.474345    0.057289    9.648073    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.794417    2.243021   10.062829    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.115208    3.015915   12.190058    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.810204    0.699307   12.089965    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.110625    1.507861   14.246500    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.426626    3.807689   14.325950    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.491127    0.009473   16.314456    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.764134    2.257415   16.373255    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.095546    3.084823   18.407136    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.782112    0.753804   18.462187    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.139402    1.639894   20.358478    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.490856    3.768496   20.444337    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.115627    4.482934   10.132136    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.415758    5.287221   12.188930    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.735900    6.022542   14.289528    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.113601    4.582312   16.462942    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.453137    5.366114   18.523007    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.746923    6.065100   20.719088    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.951524    2.445516   22.740067    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.896915    3.509421    8.006447    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.451508    4.340795   22.428546    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.440738    1.528545    8.214267    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.615145    5.480255    8.158886    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.341195    0.441637   22.479826    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.593010    4.450746   22.684743    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.297486    1.649461    7.987243    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.846404    5.531563    8.346750    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.143094    0.570602   22.323617    ( 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 20:58:51 -4454.393114  -1.85
iter:   2 20:59:39 -4454.480535  -2.72  -2.31
iter:   3 21:00:27 -4454.309254c -3.06  -2.38
iter:   4 21:01:16 -4453.971299  -3.55  -2.45
iter:   5 21:02:04 -4453.908530  -3.79  -2.68
iter:   6 21:02:51 -4453.903538c -3.86  -2.90
iter:   7 21:03:39 -4453.893499c -4.64  -3.07
iter:   8 21:04:28 -4453.893315c -4.66  -3.20
iter:   9 21:05:19 -4453.895276c -5.07  -3.33
iter:  10 21:06:13 -4453.892490c -4.79  -3.38
iter:  11 21:07:02 -4453.892357c -5.44  -3.59
iter:  12 21:07:50 -4453.891952c -6.37  -3.76
iter:  13 21:08:39 -4453.891673c -5.58  -3.83
iter:  14 21:09:27 -4453.891392c -6.25  -4.01c
iter:  15 21:10:16 -4453.891462c -6.45  -4.16c
iter:  16 21:11:04 -4453.891504c -6.51  -4.24c
iter:  17 21:11:52 -4453.891497c -7.28  -4.37c
iter:  18 21:12:41 -4453.891413c -7.16  -4.53c
iter:  19 21:13:39 -4453.891356c -7.29  -4.56c
iter:  20 21:14:40 -4453.891430c -7.71c -4.73c

Converged after 20 iterations.

Dipole moment: (-6.654407, -19.836488, -0.000639) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +531.245847
Potential:     -552.853159
External:        +0.000000
XC:            -4431.415066
Entropy (-ST):   -0.539375
Local:           -0.599364
--------------------------
Free energy:   -4454.161118
Extrapolated:  -4453.891430

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.27603    1.31841
  0   331      0.43768    0.55503
  0   332      0.48195    0.39580
  0   333      0.57804    0.17250

  1   330     -0.07468    1.96947
  1   331      0.05496    1.89273
  1   332      0.12193    1.80063
  1   333      0.37961    0.81414


Fermi level: 0.34200

No gap

Forces in eV/Ang:
  0 Cu   -0.14098   -0.09379    0.22029
  1 Cu    0.02119   -0.04945    0.05871
  2 Cu   -0.17610    0.01572   -0.02375
  3 Cu   -0.23815    0.13223    0.03816
  4 Cu   -0.06194    0.05512   -0.13885
  5 Cu    0.03292    0.08952   -0.06240
  6 Cu   -0.06458   -0.06348   -0.03083
  7 Cu   -0.05364    0.12136    0.08897
  8 Cu   -0.00432   -0.03138    0.08247
  9 Cu   -0.05213    0.00661   -0.16183
 10 Cu    0.01870   -0.05481    0.21242
 11 Cu   -0.09459   -0.06325    0.01636
 12 Cu    0.00661   -0.01036   -0.00243
 13 Cu    0.08675    0.00487    0.11658
 14 Cu   -0.08716   -0.12123    0.09185
 15 Cu   -0.04889    0.11381    0.04415
 16 Cu   -0.00970    0.00691   -0.04706
 17 Cu   -0.00737   -0.04273   -0.04656
 18 Cu    0.10799    0.07277    0.07871
 19 Cu   -0.05312    0.03997   -0.04350
 20 Cu   -0.05299   -0.12622   -0.13875
 21 Cu   -0.23701   -0.04478   -0.15086
 22 Cu   -0.05607   -0.09089    0.02737
 23 Cu   -0.02729   -0.13944   -0.08495
 24 Cu    0.01535    0.12722    0.21743
 25 Cu   -0.02306    0.05385   -0.08190
 26 Cu   -0.02294   -0.06649   -0.15118
 27 Cu    0.07895   -0.06312   -0.04163
 28 Cu   -0.00200    0.04421    0.01573
 29 Cu   -0.00096    0.01594   -0.20940
 30 Cu   -0.01554    0.03659   -0.15175
 31 Cu    0.00090    0.07124   -0.09807
 32 Cu   -0.02446   -0.07872    0.10618
 33 Cu    0.03736   -0.14077   -0.22469
 34 Cu    0.09975    0.05609   -0.04795
 35 Cu    0.24354    0.12365   -0.42031
 36 Cu   -0.15113    0.02531    0.46519
 37 Cu    0.00766    0.06879    0.10681
 38 Cu    0.06006    0.00606   -0.02051
 39 Cu   -0.00108    0.05145   -0.06953
 40 Cu    0.02308   -0.06266    0.02751
 41 Cu    0.05046   -0.12718   -0.02176
 42 Cu    0.02690    0.02120    0.14546
 43 Cu    0.10240    0.04904   -0.02201
 44 Cu    0.03435   -0.05291    0.15325
 45 Cu    0.03018    0.06870    0.11761
 46 Cu    0.03483   -0.21038    0.24442
 47 Cu    0.06301    0.12257    0.37125
 48 Cu    0.13021   -0.05515    0.04942
 49 Cu    0.00489   -0.02045    0.01330
 50 Cu    0.08775    0.13769   -0.09096
 51 Cu   -0.01297    0.00800   -0.24224
 52 Cu   -0.05046   -0.08963   -0.00868
 53 Cu    0.12837    0.00120    0.07981
 54 Cl   -0.41067    0.18531   -0.00406
 55 Cl    0.29625   -0.11510   -0.11035
 56 Cl   -0.01729   -0.11544    0.17499
 57 Cl    0.27438    0.20696   -0.22760
 58 Cl   -0.10769   -0.34550   -0.31553
 59 Cl    0.12679    0.26909    0.34029
 60 Cl   -0.02898   -0.13549   -0.06079
 61 Cl    0.12287    0.13946   -0.05246
 62 Cl    0.02998   -0.02714   -0.43709
 63 Cl   -0.04847    0.09090    0.30562

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.860155   -0.041668    9.933352    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.188136    2.259917    9.840527    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.267725   -0.012412    9.918297    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.504138    2.278742   10.105298    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.904068    2.979272   12.184843    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.593314    0.711158   12.154505    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.490035    3.006445   12.083417    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.240793    0.761283   11.999029    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.491505    1.502248   14.219761    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.828457    3.791866   14.304776    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.887913    1.468001   14.257418    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.219966    3.773471   14.328142    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.900173    0.010804   16.484438    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.188393    2.254300   16.385196    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.263781   -0.002230   16.430401    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.579760    2.276513   16.371860    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.938509    3.021493   18.487063    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.583625    0.760869   18.489742    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.543476    3.048345   18.611083    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.234424    0.773604   18.542712    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.505265    1.466166   20.669912    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.807332    3.761192   20.881374    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.883423    1.563250   20.578751    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.243780    3.784727   20.683603    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.537701    4.569879    9.976500    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.903204    4.458341   10.162704    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.225293    5.274294   12.183566    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.801895    5.272528   12.145330    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.115717    6.045745   14.217672    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.520747    6.047798   14.320240    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.527343    4.547924   16.467166    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.896352    4.553000   16.417973    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.216968    5.321302   18.608401    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.769233    5.278154   18.700150    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.202856    6.065031   20.730701    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.588779    5.972324   20.950614    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.430072    0.065206    9.769070    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.806651    2.251793   10.029678    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.112929    3.024242   12.169910    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.807522    0.717726   12.075318    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.125244    1.496379   14.254763    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.435921    3.780640   14.295047    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.495021    0.006700   16.370449    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.794259    2.272057   16.354494    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.114908    3.071285   18.480444    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.793235    0.772785   18.491241    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.140494    1.577059   20.491976    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.519454    3.795148   20.577081    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.159910    4.484697   10.093961    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.443014    5.287851   12.180210    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.751227    6.053365   14.254769    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.125739    4.588428   16.419549    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.436451    5.348022   18.512071    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.771212    6.051562   20.741946    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.887923    2.498934   22.740628    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.946688    3.485996    7.990258    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.451579    4.351442   22.476091    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.461334    1.568827    8.188841    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.594416    5.391145    8.095582    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.372610    0.530528   22.596474    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.671864    4.451677   22.673270    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.239005    1.648503    7.967374    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.891447    5.545335    8.183485    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.103896    0.553787   22.488559    ( 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 21:15:56 -4455.993803  -1.17
iter:   2 21:16:46 -4456.909302  -2.21  -2.12
iter:   3 21:17:51 -4454.825223  -3.08  -2.01
iter:   4 21:18:39 -4454.690555  -2.96  -2.28
iter:   5 21:19:27 -4454.396310  -2.62  -2.27
iter:   6 21:20:15 -4454.161967  -3.29  -2.43
iter:   7 21:21:02 -4454.097608c -4.00  -2.64
iter:   8 21:21:51 -4454.082339c -3.68  -2.74
iter:   9 21:22:39 -4454.103315c -3.88  -2.85
iter:  10 21:23:27 -4454.078270c -4.88  -2.89
iter:  11 21:24:15 -4454.059649c -4.53  -3.04
iter:  12 21:25:20 -4454.055162c -4.37  -3.23
iter:  13 21:26:34 -4454.052790c -5.35  -3.42
iter:  14 21:27:21 -4454.051998c -5.64  -3.53
iter:  15 21:28:05 -4454.052643c -5.35  -3.62
iter:  16 21:28:57 -4454.052492c -5.97  -3.89
iter:  17 21:30:00 -4454.052456c -7.06  -3.97
iter:  18 21:30:52 -4454.052554c -6.31  -4.06c
iter:  19 21:31:39 -4454.052754c -6.27  -4.15c
iter:  20 21:32:27 -4454.052584c -7.11  -4.37c
iter:  21 21:33:15 -4454.052532c -7.45c -4.42c

Converged after 21 iterations.

Dipole moment: (1.709463, -16.598542, -0.001693) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +512.043059
Potential:     -537.492228
External:        +0.000000
XC:            -4427.656298
Entropy (-ST):   -0.571461
Local:           -0.661334
--------------------------
Free energy:   -4454.338262
Extrapolated:  -4454.052532

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.20392    1.43130
  0   331      0.39026    0.56160
  0   332      0.44205    0.37744
  0   333      0.52434    0.18537

  1   330     -0.03551    1.93003
  1   331      0.02856    1.87125
  1   332      0.07623    1.80047
  1   333      0.31658    0.89852


Fermi level: 0.29621

No gap

Forces in eV/Ang:
  0 Cu   -0.01701    0.07497    0.05668
  1 Cu    0.04009    0.06652    0.04621
  2 Cu   -0.16227   -0.05500   -0.13168
  3 Cu    0.07041   -0.03951    0.08861
  4 Cu   -0.03457    0.07796   -0.05594
  5 Cu   -0.07328   -0.03711   -0.22515
  6 Cu    0.04380    0.04976    0.03272
  7 Cu   -0.09877   -0.11102    0.01912
  8 Cu    0.05500    0.03628   -0.02107
  9 Cu   -0.09609   -0.04877   -0.17063
 10 Cu    0.09091    0.11389    0.00753
 11 Cu   -0.01132    0.00963   -0.20646
 12 Cu   -0.00552   -0.11497   -0.26391
 13 Cu    0.13059    0.06092    0.09182
 14 Cu    0.00752    0.00760   -0.13890
 15 Cu   -0.03904    0.01016   -0.00361
 16 Cu   -0.19288    0.08960    0.20791
 17 Cu    0.02511    0.04050    0.23178
 18 Cu   -0.06101   -0.07031   -0.05320
 19 Cu   -0.05684   -0.09050    0.08543
 20 Cu    0.13617    0.22575    0.26473
 21 Cu   -0.05110   -0.16426   -0.06102
 22 Cu    0.05300   -0.18373    0.13790
 23 Cu    0.19698   -0.27785   -0.51714
 24 Cu   -0.13620   -0.21643   -0.09936
 25 Cu   -0.05525    0.13375   -0.04179
 26 Cu    0.05352    0.03282   -0.15912
 27 Cu   -0.02643    0.07297   -0.13089
 28 Cu    0.02331    0.07812    0.17006
 29 Cu   -0.02038   -0.09090    0.06827
 30 Cu   -0.05982   -0.04196    0.00617
 31 Cu    0.01636   -0.01342    0.01396
 32 Cu   -0.01700   -0.00903    0.01541
 33 Cu    0.16155    0.15672   -0.01438
 34 Cu   -0.15975   -0.00843    0.05772
 35 Cu   -0.19587    0.51552    0.03786
 36 Cu    0.34169   -0.42640   -0.04029
 37 Cu   -0.23495    0.16733    0.28474
 38 Cu    0.02438   -0.06652   -0.00604
 39 Cu    0.03480    0.03972    0.00050
 40 Cu   -0.03929    0.02896   -0.00731
 41 Cu    0.03772   -0.01731    0.02458
 42 Cu    0.03423    0.07166   -0.13676
 43 Cu    0.02862    0.01357    0.18691
 44 Cu    0.11806   -0.06636    0.13169
 45 Cu    0.03444   -0.01797    0.15557
 46 Cu    0.05797   -0.05697    0.03092
 47 Cu    0.06825   -0.16507   -0.25635
 48 Cu   -0.05054    0.12584    0.03676
 49 Cu   -0.02447   -0.01803   -0.19752
 50 Cu    0.00178   -0.01661    0.10940
 51 Cu   -0.07243   -0.12972    0.01346
 52 Cu    0.04498   -0.08485    0.24248
 53 Cu    0.17330    0.12061    0.16408
 54 Cl    0.01782   -0.04478   -0.39985
 55 Cl    0.09737    0.05877    0.24381
 56 Cl   -0.18021    0.04589    0.26328
 57 Cl    0.18993   -0.07346   -0.12323
 58 Cl   -0.06059    0.01969    0.05055
 59 Cl   -0.01827   -0.01480   -0.32732
 60 Cl   -0.53983    0.08543    0.29640
 61 Cl    0.48053    0.03035   -0.15287
 62 Cl   -0.37031    0.12648    0.30004
 63 Cl    0.27474   -0.01123   -0.25294

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.870823   -0.032380    9.938993    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.195981    2.259981    9.847539    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.283256   -0.014657    9.925590    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.528920    2.271280   10.127199    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.911629    2.978002   12.207632    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.587436    0.704341   12.154589    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.499336    3.017557   12.088930    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.246760    0.747943   11.986873    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.494694    1.507689   14.205004    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.828307    3.792351   14.313923    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.892176    1.474349   14.243856    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.229457    3.780863   14.322639    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.902623    0.003509   16.471713    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.186229    2.253494   16.377461    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.268701    0.007678   16.418174    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.582084    2.266841   16.360417    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.931557    3.022756   18.484664    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.595428    0.767242   18.487808    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.529928    3.036868   18.604137    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.237668    0.764563   18.545500    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.517373    1.485669   20.685823    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.810480    3.763335   20.883492    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.897334    1.571779   20.568741    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.249283    3.794872   20.669518    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.530244    4.554032    9.963332    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.901208    4.449266   10.207243    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.230609    5.283974   12.196558    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.792080    5.282227   12.145663    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.112134    6.049311   14.224855    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.520632    6.043267   14.342912    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.524961    4.541523   16.488397    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.898437    4.548217   16.428299    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.219637    5.334605   18.602104    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.764778    5.294830   18.725494    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.197230    6.057300   20.721757    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.569518    5.972485   20.998734    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.446328    0.062299    9.724641    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.802158    2.248572   10.041851    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.113766    3.021184   12.177308    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.808507    0.710963   12.080696    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.119876    1.500595   14.251729    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.432508    3.790572   14.306394    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.493591    0.007718   16.349889    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.783197    2.266681   16.361383    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.107799    3.076256   18.453526    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.789151    0.765816   18.480572    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.140093    1.600132   20.442956    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.508953    3.785361   20.528338    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.143650    4.484050   10.107979    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.433006    5.287620   12.183412    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.745599    6.042047   14.267532    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.121282    4.586182   16.435482    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.442578    5.354665   18.516086    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.762293    6.056533   20.733553    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.911277    2.479319   22.740422    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.928411    3.494598    7.996203    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.451553    4.347533   22.458633    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.453771    1.554036    8.198177    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.602027    5.423865    8.118827    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.361075    0.497888   22.553641    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.642910    4.451335   22.677483    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.260479    1.648855    7.974670    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.874908    5.540278    8.243435    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.118289    0.559961   22.427993    ( 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 21:34:30 -4454.512809  -2.10
iter:   2 21:35:18 -4455.075549  -2.86  -2.44
iter:   3 21:36:11 -4454.233096  -3.48  -2.26
iter:   4 21:36:59 -4454.175122  -4.00  -2.69
iter:   5 21:37:49 -4454.145260c -3.69  -2.82
iter:   6 21:38:37 -4454.146003c -4.12  -3.04
iter:   7 21:39:25 -4454.140148c -4.64  -3.14
iter:   8 21:40:34 -4454.135073c -4.58  -3.22
iter:   9 21:41:29 -4454.134944c -5.79  -3.40
iter:  10 21:42:18 -4454.134358c -4.88  -3.44
iter:  11 21:43:06 -4454.134212c -5.96  -3.75
iter:  12 21:44:11 -4454.133941c -6.57  -3.87
iter:  13 21:45:09 -4454.134537c -5.98  -3.95
iter:  14 21:46:14 -4454.134168c -6.48  -4.04c
iter:  15 21:47:02 -4454.133867c -6.30  -4.20c
iter:  16 21:47:50 -4454.133871c -7.55c -4.42c

Converged after 16 iterations.

Dipole moment: (-1.395044, -17.784541, -0.001506) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +517.293623
Potential:     -541.674991
External:        +0.000000
XC:            -4428.860151
Entropy (-ST):   -0.555891
Local:           -0.614407
--------------------------
Free energy:   -4454.411816
Extrapolated:  -4454.133871

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.22774    1.39322
  0   331      0.40647    0.55532
  0   332      0.45540    0.38143
  0   333      0.54242    0.17969

  1   330     -0.05108    1.94780
  1   331      0.03163    1.88452
  1   332      0.08863    1.80446
  1   333      0.33902    0.86010


Fermi level: 0.31086

No gap

Forces in eV/Ang:
  0 Cu   -0.06119    0.00495    0.10596
  1 Cu    0.03359    0.02514    0.05075
  2 Cu   -0.16662   -0.02832   -0.09727
  3 Cu   -0.04966    0.02534    0.07330
  4 Cu   -0.04289    0.06407   -0.07845
  5 Cu   -0.03401    0.00621   -0.16509
  6 Cu    0.00171    0.00584    0.01265
  7 Cu   -0.08229   -0.02462    0.03528
  8 Cu    0.03535    0.01184    0.01661
  9 Cu   -0.08148   -0.02649   -0.16934
 10 Cu    0.06451    0.05846    0.06915
 11 Cu   -0.04129   -0.01378   -0.12825
 12 Cu   -0.00089   -0.07918   -0.17287
 13 Cu    0.11483    0.03870    0.10320
 14 Cu   -0.02434   -0.03902   -0.05879
 15 Cu   -0.04504    0.04475    0.02031
 16 Cu   -0.13724    0.06554    0.12379
 17 Cu    0.00795    0.01555    0.13627
 18 Cu    0.00426   -0.01067   -0.00747
 19 Cu   -0.05301   -0.04000    0.04111
 20 Cu    0.06759    0.09419    0.13349
 21 Cu   -0.11659   -0.11839   -0.09394
 22 Cu    0.00874   -0.16205    0.09524
 23 Cu    0.11329   -0.22245   -0.34111
 24 Cu   -0.08324   -0.08964    0.00442
 25 Cu   -0.04861    0.10685   -0.04775
 26 Cu    0.02958   -0.00371   -0.15836
 27 Cu    0.00611    0.02149   -0.09928
 28 Cu    0.01335    0.06636    0.11829
 29 Cu   -0.01333   -0.04793   -0.02569
 30 Cu   -0.04550   -0.01473   -0.04956
 31 Cu    0.01142    0.01813   -0.02221
 32 Cu   -0.01977   -0.03716    0.04784
 33 Cu    0.12275    0.04435   -0.07850
 34 Cu   -0.08071    0.02893    0.02972
 35 Cu   -0.07102    0.44215   -0.07449
 36 Cu    0.21464   -0.32812    0.08435
 37 Cu   -0.14165    0.13139    0.21513
 38 Cu    0.03755   -0.03988   -0.00864
 39 Cu    0.01921    0.04399   -0.02498
 40 Cu   -0.01706   -0.00670    0.00320
 41 Cu    0.04377   -0.05327    0.00435
 42 Cu    0.03234    0.05046   -0.03762
 43 Cu    0.05763    0.02562    0.11561
 44 Cu    0.08879   -0.05468    0.13538
 45 Cu    0.03280    0.01429    0.14429
 46 Cu    0.06173   -0.10730    0.09175
 47 Cu    0.06328   -0.06261   -0.04235
 48 Cu    0.01873    0.05884    0.04304
 49 Cu   -0.00850   -0.01970   -0.12660
 50 Cu    0.03079    0.04008    0.03954
 51 Cu   -0.05190   -0.09022   -0.06328
 52 Cu    0.01140   -0.09293    0.15371
 53 Cu    0.15544    0.07969    0.13914
 54 Cl   -0.15839    0.04286   -0.27248
 55 Cl    0.19013   -0.00532    0.13147
 56 Cl   -0.13228    0.00513    0.22109
 57 Cl    0.23143    0.00301   -0.15979
 58 Cl   -0.07233   -0.08598   -0.06846
 59 Cl    0.02275    0.05296   -0.11272
 60 Cl   -0.33424    0.00980    0.16057
 61 Cl    0.34759    0.05328   -0.11090
 62 Cl   -0.30283    0.14976    0.09576
 63 Cl    0.23052   -0.04516   -0.09703

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.853060   -0.043386    9.957056    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.194539    2.256184    9.817442    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.251396   -0.014403    9.893612    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.493162    2.272009   10.121530    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.904882    2.972041   12.193473    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.586982    0.702145   12.149439    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.490187    3.010218   12.071425    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.245492    0.751930   11.981424    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.491728    1.505103   14.200227    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.824020    3.791282   14.304686    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.892031    1.467729   14.254732    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.226310    3.775439   14.322154    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.903088    0.006621   16.478496    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.193767    2.256915   16.381705    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.263322    0.001205   16.425983    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.577018    2.278948   16.360379    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.937320    3.024470   18.486452    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.589633    0.773630   18.493012    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.545278    3.046215   18.623000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.234297    0.774567   18.543934    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.520911    1.466688   20.688481    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.793876    3.752053   20.907673    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.885976    1.557486   20.583034    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.272278    3.766447   20.674020    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.530301    4.570656    9.960561    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.910996    4.445056   10.187087    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.229980    5.275262   12.183664    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.798765    5.271449   12.142933    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.112659    6.051529   14.220702    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.520415    6.041910   14.338016    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.527556    4.546912   16.488763    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.901967    4.555884   16.420954    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.218370    5.326820   18.619772    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.766872    5.290671   18.724874    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.212469    6.065896   20.712282    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.594683    5.973958   20.990553    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.431404    0.065491    9.734476    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.782937    2.263605   10.035781    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.112019    3.021615   12.173438    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.809423    0.715610   12.063943    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.118108    1.496442   14.250683    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.437490    3.782249   14.301850    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.495605    0.014388   16.351454    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.787420    2.273048   16.359713    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.118396    3.082703   18.466397    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.794029    0.774404   18.489861    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.136647    1.593469   20.464519    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.538513    3.797151   20.550916    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.162545    4.488228   10.097525    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.440853    5.279795   12.173647    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.751069    6.052369   14.258450    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.121821    4.593305   16.421339    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.443618    5.354777   18.514841    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.793958    6.056514   20.765833    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.847704    2.475036   22.726201    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.964685    3.495842    8.005239    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.328271    4.297716   22.444082    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.577739    1.595875    8.212697    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.532380    5.389358    8.107778    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.430231    0.511852   22.566472    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.446975    4.412884   22.666026    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.448266    1.705018    7.970284    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.781453    5.547563    8.220427    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.204505    0.570771   22.452290    ( 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 21:49:05 -4455.615090  -1.76
iter:   2 21:50:05 -4455.094071  -2.29  -2.10
iter:   3 21:50:53 -4454.614353  -3.11  -2.37
iter:   4 21:51:39 -4454.400199  -3.73  -2.50
iter:   5 21:52:27 -4454.350508c -4.29  -2.73
iter:   6 21:53:15 -4454.334951c -3.80  -2.83
iter:   7 21:54:02 -4454.329316c -4.25  -3.01
iter:   8 21:54:50 -4454.326028c -4.93  -3.19
iter:   9 21:55:46 -4454.327018c -4.92  -3.30
iter:  10 21:56:43 -4454.327959c -5.24  -3.46
iter:  11 21:57:45 -4454.326694c -5.69  -3.52
iter:  12 21:58:33 -4454.324874c -5.41  -3.65
iter:  13 21:59:22 -4454.324653c -5.85  -3.84
iter:  14 22:00:10 -4454.324863c -6.32  -3.92
iter:  15 22:00:59 -4454.324719c -6.46  -4.00
iter:  16 22:01:47 -4454.324747c -7.01  -4.15c
iter:  17 22:02:45 -4454.324738c -7.28  -4.29c
iter:  18 22:03:32 -4454.324764c -7.17  -4.36c
iter:  19 22:04:21 -4454.324758c -7.53c -4.46c

Converged after 19 iterations.

Dipole moment: (-7.390181, -16.715435, 0.018575) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +516.566512
Potential:     -541.219893
External:        +0.000000
XC:            -4428.771740
Entropy (-ST):   -0.531164
Local:           -0.634055
--------------------------
Free energy:   -4454.590340
Extrapolated:  -4454.324758

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.22543    1.43773
  0   331      0.41537    0.55353
  0   332      0.46364    0.38205
  0   333      0.56346    0.16012

  1   330     -0.13591    1.97913
  1   331      0.01237    1.91122
  1   332      0.11162    1.77728
  1   333      0.36040    0.79741


Fermi level: 0.31931

No gap

Forces in eV/Ang:
  0 Cu   -0.03562    0.06965    0.00823
  1 Cu    0.09955    0.02140    0.25160
  2 Cu   -0.10559   -0.00117   -0.09961
  3 Cu    0.08804   -0.07839   -0.11420
  4 Cu   -0.03726    0.05620   -0.05167
  5 Cu   -0.05059   -0.01839   -0.14714
  6 Cu   -0.00192    0.03218    0.05908
  7 Cu   -0.07889   -0.06980    0.05767
  8 Cu    0.05492    0.03452    0.01315
  9 Cu   -0.07089   -0.03947   -0.15459
 10 Cu    0.05483    0.09779    0.00755
 11 Cu   -0.03561    0.00477   -0.16733
 12 Cu   -0.02465   -0.06684   -0.18992
 13 Cu    0.09044    0.05634    0.10220
 14 Cu    0.01770    0.00816   -0.07058
 15 Cu   -0.01730   -0.00736    0.03684
 16 Cu   -0.15511    0.05549    0.13252
 17 Cu    0.02842   -0.00390    0.12908
 18 Cu   -0.01439   -0.06532   -0.09577
 19 Cu   -0.03146   -0.07053    0.05265
 20 Cu    0.06890    0.07060    0.05033
 21 Cu   -0.27614   -0.13661   -0.47006
 22 Cu    0.04602   -0.12553    0.06031
 23 Cu   -0.01469   -0.05079   -0.02796
 24 Cu   -0.09100   -0.10869    0.02492
 25 Cu   -0.05988    0.11603   -0.06912
 26 Cu    0.03658    0.03930   -0.13751
 27 Cu   -0.01012    0.06111   -0.08721
 28 Cu    0.03793    0.03502    0.10490
 29 Cu   -0.02142   -0.05606   -0.01000
 30 Cu   -0.05820   -0.03610   -0.03544
 31 Cu   -0.00086   -0.01331    0.01247
 32 Cu   -0.00691    0.00428    0.02007
 33 Cu    0.13421    0.10147   -0.07110
 34 Cu   -0.09122   -0.06145    0.05605
 35 Cu   -0.11419    0.42985   -0.11937
 36 Cu    0.20027   -0.35394    0.13844
 37 Cu   -0.10051    0.04954   -0.04987
 38 Cu    0.02272   -0.04140    0.02815
 39 Cu    0.01575    0.01465    0.00430
 40 Cu   -0.00769    0.01649   -0.00192
 41 Cu    0.02611   -0.00337   -0.00727
 42 Cu    0.03529    0.04010   -0.04309
 43 Cu    0.05590    0.02158    0.14725
 44 Cu    0.09880   -0.05805    0.13728
 45 Cu    0.01454   -0.02999    0.13799
 46 Cu    0.07575   -0.03206    0.00517
 47 Cu   -0.01605   -0.08244    0.01374
 48 Cu   -0.06936    0.10610   -0.00195
 49 Cu   -0.02507    0.01799   -0.09533
 50 Cu   -0.00007   -0.01892    0.03650
 51 Cu   -0.04527   -0.12072    0.00099
 52 Cu    0.02862   -0.06231    0.16946
 53 Cu    0.09940    0.05567    0.11929
 54 Cl   -0.12002    0.02685   -0.14613
 55 Cl    0.21201    0.11238    0.03246
 56 Cl    0.12702    0.16521    0.39867
 57 Cl    0.09811   -0.13487   -0.08325
 58 Cl   -0.08371    0.00063    0.04072
 59 Cl   -0.01417   -0.03734   -0.15973
 60 Cl   -0.04783    0.06162   -0.13477
 61 Cl    0.12263   -0.00846    0.16048
 62 Cl   -0.10521    0.19914    0.05479
 63 Cl    0.04675   -0.18795    0.02551

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.839721   -0.041556    9.955932    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.203396    2.260798    9.833251    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.224639   -0.012752    9.881524    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.481561    2.270221   10.101740    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.894529    2.976375   12.176032    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.585366    0.703915   12.131416    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.481486    3.005315   12.077872    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.232392    0.753437   11.998423    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.495090    1.505677   14.217204    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.814447    3.785193   14.274388    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.896613    1.474415   14.269890    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.214279    3.768792   14.307178    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.898232    0.003307   16.462141    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.207345    2.265875   16.404930    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.261751   -0.005868   16.420820    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.572469    2.286510   16.373943    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.923309    3.029931   18.501951    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.585706    0.765712   18.505398    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.556037    3.048507   18.613266    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.226825    0.771195   18.545930    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.526308    1.462066   20.680393    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.761218    3.734069   20.866473    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.881492    1.537368   20.588975    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.271813    3.747394   20.666161    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.519364    4.567728    9.974928    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.904849    4.461479   10.162103    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.232412    5.273205   12.165727    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.805236    5.274224   12.133360    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.119896    6.053684   14.231437    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.518641    6.037321   14.321307    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.522739    4.546723   16.464153    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.899646    4.556570   16.414567    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.215301    5.316073   18.619722    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.785737    5.290776   18.695701    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.207918    6.061803   20.721720    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.602262    6.021477   20.931407    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.441187    0.026701    9.788215    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.770091    2.276911   10.033682    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.115175    3.019257   12.173303    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.811092    0.724233   12.066627    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.121369    1.496514   14.253028    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.443873    3.773549   14.293076    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.499993    0.019558   16.359737    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.803212    2.281643   16.371818    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.135323    3.076893   18.495392    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.797528    0.775770   18.503690    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.145675    1.576325   20.486552    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.546020    3.801136   20.593808    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.168256    4.500641   10.098172    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.444823    5.284185   12.163173    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.755281    6.059273   14.258637    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.118511    4.579878   16.406825    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.441563    5.343911   18.530309    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.814456    6.060934   20.780349    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.802177    2.485488   22.699133    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.012656    3.506907    8.015867    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.298518    4.304538   22.482598    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.633680    1.593481    8.204679    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.491678    5.364767    8.103818    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.463730    0.527560   22.567349    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.386608    4.395760   22.632697    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.520085    1.730701    8.000232    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.735711    5.554065    8.220392    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.243291    0.575753   22.463285    ( 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 22:05:37 -4455.228140  -1.94
iter:   2 22:06:25 -4455.400374  -2.63  -2.27
iter:   3 22:07:13 -4454.785052  -3.07  -2.32
iter:   4 22:08:16 -4454.557448  -3.91  -2.52
iter:   5 22:09:23 -4454.506822c -3.44  -2.72
iter:   6 22:10:11 -4454.494370c -3.94  -2.89
iter:   7 22:10:59 -4454.488966c -4.75  -3.09
iter:   8 22:11:47 -4454.489746c -4.35  -3.18
iter:   9 22:12:40 -4454.491099c -5.02  -3.35
iter:  10 22:13:29 -4454.487011c -5.21  -3.42
iter:  11 22:14:18 -4454.486133c -5.56  -3.62
iter:  12 22:15:13 -4454.485746c -5.96  -3.78
iter:  13 22:16:04 -4454.485730c -6.47  -3.88
iter:  14 22:16:55 -4454.485801c -5.95  -3.96
iter:  15 22:17:47 -4454.485571c -6.65  -4.30c
iter:  16 22:18:37 -4454.485492c -6.86  -4.36c
iter:  17 22:19:28 -4454.485526c -7.27  -4.47c
iter:  18 22:20:30 -4454.485589c -7.31  -4.51c
iter:  19 22:21:12 -4454.485599c -7.85c -4.73c

Converged after 19 iterations.

Dipole moment: (-8.929334, -14.609478, 0.016536) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +516.268200
Potential:     -540.928665
External:        +0.000000
XC:            -4428.910736
Entropy (-ST):   -0.526107
Local:           -0.651344
--------------------------
Free energy:   -4454.748653
Extrapolated:  -4454.485599

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.23666    1.44274
  0   331      0.42602    0.56085
  0   332      0.47718    0.37878
  0   333      0.57043    0.16843

  1   330     -0.13326    1.98107
  1   331      0.02928    1.90739
  1   332      0.11901    1.78715
  1   333      0.37042    0.80921


Fermi level: 0.33179

No gap

Forces in eV/Ang:
  0 Cu    0.00974    0.05606   -0.03960
  1 Cu    0.06863   -0.02798    0.21010
  2 Cu    0.01315    0.02032   -0.07452
  3 Cu    0.13063   -0.06083   -0.18252
  4 Cu   -0.02845    0.04043   -0.05730
  5 Cu   -0.05672   -0.00938   -0.06876
  6 Cu    0.02736    0.03166    0.05294
  7 Cu   -0.03684   -0.07403    0.04631
  8 Cu    0.05134    0.03854   -0.00478
  9 Cu   -0.02606   -0.02543   -0.03739
 10 Cu    0.02187    0.07330   -0.06649
 11 Cu   -0.01003    0.02231   -0.12361
 12 Cu   -0.00675   -0.02299   -0.11623
 13 Cu    0.02059    0.03844    0.03631
 14 Cu    0.03883    0.05406   -0.02490
 15 Cu    0.03822   -0.05822    0.01597
 16 Cu   -0.09199    0.01420    0.10941
 17 Cu    0.05322   -0.02319    0.03495
 18 Cu   -0.07374   -0.07248   -0.12520
 19 Cu   -0.00319   -0.06165    0.03642
 20 Cu    0.03353   -0.03141   -0.02332
 21 Cu    0.11606    0.08356   -0.19886
 22 Cu    0.08190    0.00472    0.01322
 23 Cu   -0.01925    0.02575   -0.03400
 24 Cu   -0.05224   -0.01791    0.05070
 25 Cu   -0.02549   -0.07450    0.09276
 26 Cu    0.00238    0.06594   -0.09176
 27 Cu   -0.02077    0.05902   -0.04473
 28 Cu    0.01511   -0.00809    0.04351
 29 Cu   -0.00431   -0.02385   -0.01012
 30 Cu   -0.04318   -0.03601    0.00610
 31 Cu   -0.01394   -0.02891    0.05004
 32 Cu    0.03736    0.02459   -0.01334
 33 Cu    0.06922    0.08864   -0.04189
 34 Cu   -0.04415   -0.12716    0.05929
 35 Cu   -0.11530    0.17201   -0.11778
 36 Cu    0.05667   -0.13570    0.18427
 37 Cu   -0.09925    0.02387    0.02244
 38 Cu    0.01376   -0.02662   -0.02744
 39 Cu   -0.01011    0.00624    0.02033
 40 Cu    0.01086    0.02128   -0.00540
 41 Cu   -0.02099    0.04387    0.01049
 42 Cu    0.01295    0.00018   -0.01012
 43 Cu    0.02453   -0.00153    0.10688
 44 Cu    0.05210   -0.02718    0.09907
 45 Cu    0.00664   -0.07335    0.09345
 46 Cu    0.02268    0.12317   -0.09438
 47 Cu   -0.10074   -0.10892    0.06754
 48 Cu   -0.13707    0.04534   -0.03996
 49 Cu   -0.03082    0.02136   -0.01698
 50 Cu   -0.01960   -0.06738    0.00118
 51 Cu   -0.01833   -0.07160    0.07040
 52 Cu    0.04996   -0.01358    0.12808
 53 Cu    0.01166    0.03004    0.08310
 54 Cl    0.09830    0.08221   -0.09204
 55 Cl   -0.02697    0.03839    0.00999
 56 Cl   -0.20704    0.06876    0.06665
 57 Cl    0.13677   -0.10948   -0.02798
 58 Cl    0.01727    0.08396    0.09597
 59 Cl   -0.08267   -0.10758   -0.11732
 60 Cl    0.04270    0.16613   -0.10025
 61 Cl    0.09749   -0.11744    0.11081
 62 Cl    0.00313    0.22554   -0.19571
 63 Cl   -0.05965   -0.24796    0.20484

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.827994   -0.034229    9.939173    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.213370    2.261867    9.866008    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.199718   -0.010227    9.854146    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.480078    2.263036   10.059219    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.879979    2.986659   12.140478    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.574662    0.700682   12.102255    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.476902    3.003911   12.082439    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.213839    0.741989   12.012994    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.504314    1.510692   14.223888    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.803658    3.775483   14.247289    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.901765    1.489628   14.265515    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.204502    3.766623   14.273236    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.893825    0.000848   16.437781    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.220749    2.279821   16.426100    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.265428   -0.001755   16.416991    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.574638    2.285469   16.389111    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.905397    3.035918   18.532797    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.584676    0.758386   18.529911    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.556800    3.041122   18.593425    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.220619    0.762294   18.555612    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.532048    1.450388   20.671768    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.765352    3.729997   20.815781    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.880967    1.519613   20.600690    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.276312    3.728476   20.664178    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.507983    4.565134    9.989162    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.902703    4.471325   10.118311    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.233817    5.277422   12.130643    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.808483    5.281740   12.117340    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.127811    6.052126   14.242145    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.516557    6.029229   14.307635    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.514561    4.542912   16.451343    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.897118    4.553286   16.418048    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.216816    5.307964   18.621854    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.814447    5.305002   18.672366    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.198968    6.043646   20.751917    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.592047    6.076893   20.859906    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.453211   -0.018244    9.863727    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.739249    2.293885   10.024183    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.116022    3.012965   12.161898    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.812522    0.733515   12.066240    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.124441    1.499581   14.251541    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.445932    3.772952   14.282829    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.505848    0.025332   16.365274    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.818832    2.288041   16.400467    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.158781    3.065895   18.542497    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.802659    0.767896   18.535370    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.149216    1.564214   20.537355    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.544788    3.789233   20.649085    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.161168    4.516171   10.089446    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.449655    5.287397   12.140848    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.756704    6.054230   14.254856    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.115447    4.560223   16.412190    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.448514    5.336441   18.566143    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.837049    6.067630   20.810887    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.777276    2.513608   22.663099    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.048174    3.517565    8.027801    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.206763    4.320649   22.513383    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.726381    1.579857    8.189379    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.435785    5.347055    8.103754    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.505033    0.538974   22.561286    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.353887    4.410646   22.601067    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.585408    1.732226    8.028940    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.703127    5.598568    8.163040    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.261062    0.537374   22.528607    ( 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 22:22:18 -4458.364464  -1.62
iter:   2 22:23:02 -4455.843298  -1.96  -1.88
iter:   3 22:23:52 -4454.873208  -3.27  -2.29
iter:   4 22:24:41 -4454.776356  -3.54  -2.48
iter:   5 22:25:30 -4454.778352c -3.33  -2.56
iter:   6 22:26:31 -4454.629606c -3.43  -2.59
iter:   7 22:27:20 -4454.619853c -4.31  -2.92
iter:   8 22:28:22 -4454.621297c -4.12  -3.02
iter:   9 22:29:19 -4454.614757c -4.81  -3.22
iter:  10 22:30:07 -4454.615175c -4.73  -3.28
iter:  11 22:30:57 -4454.615091c -5.09  -3.47
iter:  12 22:31:47 -4454.614571c -5.98  -3.72
iter:  13 22:32:38 -4454.614131c -5.81  -3.75
iter:  14 22:33:30 -4454.613949c -5.45  -3.81
iter:  15 22:34:19 -4454.613797c -6.64  -4.03c
iter:  16 22:35:09 -4454.613775c -7.00  -4.16c
iter:  17 22:36:00 -4454.613892c -6.58  -4.22c
iter:  18 22:36:49 -4454.613891c -7.57c -4.42c

Converged after 18 iterations.

Dipole moment: (-12.426309, -14.247393, 0.024652) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +515.025188
Potential:     -539.937438
External:        +0.000000
XC:            -4428.781702
Entropy (-ST):   -0.523390
Local:           -0.658245
--------------------------
Free energy:   -4454.875586
Extrapolated:  -4454.613891

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.24833    1.44437
  0   331      0.43684    0.56597
  0   332      0.49409    0.36420
  0   333      0.57606    0.17864

  1   330     -0.11654    1.98018
  1   331      0.04699    1.90229
  1   332      0.11813    1.81057
  1   333      0.37679    0.83683


Fermi level: 0.34387

No gap

Forces in eV/Ang:
  0 Cu    0.02908    0.00121   -0.01696
  1 Cu    0.01209   -0.05237    0.15114
  2 Cu    0.09013    0.02148   -0.06713
  3 Cu    0.07769    0.01505   -0.21462
  4 Cu   -0.01629   -0.01059   -0.01813
  5 Cu   -0.03280    0.04294    0.00721
  6 Cu    0.01812    0.00884    0.05804
  7 Cu    0.01025   -0.00134    0.07589
  8 Cu    0.01967    0.00366    0.03407
  9 Cu    0.04102    0.01573    0.09002
 10 Cu   -0.00835    0.01421   -0.08424
 11 Cu   -0.00703    0.03004   -0.00641
 12 Cu    0.02216    0.02054   -0.01153
 13 Cu   -0.06603   -0.01807   -0.04931
 14 Cu    0.02243    0.03810    0.02273
 15 Cu    0.07344   -0.06079   -0.00819
 16 Cu    0.00802   -0.03393    0.02404
 17 Cu    0.04603   -0.01771   -0.08042
 18 Cu   -0.06247   -0.01431   -0.06396
 19 Cu    0.02016   -0.03619   -0.02742
 20 Cu    0.00677   -0.06604   -0.04608
 21 Cu    0.10927    0.16220   -0.18668
 22 Cu    0.10650    0.14006   -0.03332
 23 Cu    0.02825    0.05988   -0.07387
 24 Cu   -0.03298    0.09405    0.04419
 25 Cu   -0.05563   -0.07207   -0.05628
 26 Cu   -0.05398    0.07739   -0.00589
 27 Cu   -0.01881    0.02852    0.03824
 28 Cu   -0.01439   -0.03203   -0.01082
 29 Cu    0.00598    0.03232   -0.04015
 30 Cu   -0.00871    0.00014   -0.01616
 31 Cu   -0.02043   -0.01524    0.05151
 32 Cu    0.07130    0.02509   -0.03486
 33 Cu   -0.03964   -0.01906   -0.05039
 34 Cu    0.04164   -0.10305   -0.03735
 35 Cu   -0.09452   -0.09729   -0.04902
 36 Cu    0.00406    0.02550    0.06428
 37 Cu    0.03561   -0.03586    0.05222
 38 Cu    0.02613    0.00782   -0.08406
 39 Cu   -0.03682   -0.00527    0.03280
 40 Cu    0.02929    0.00410    0.00752
 41 Cu   -0.05636    0.04204    0.03757
 42 Cu   -0.00224   -0.04567    0.05037
 43 Cu    0.00856   -0.03544    0.01272
 44 Cu   -0.04479    0.00599    0.01021
 45 Cu    0.03154   -0.08380    0.00653
 46 Cu    0.01334    0.11081    0.01403
 47 Cu   -0.12728   -0.06710    0.15973
 48 Cu   -0.11343   -0.09286   -0.04906
 49 Cu   -0.03899   -0.00604    0.08483
 50 Cu   -0.01179   -0.04952   -0.01807
 51 Cu    0.01745    0.00431    0.08116
 52 Cu    0.05112    0.01254    0.06138
 53 Cu   -0.10477   -0.00907    0.01713
 54 Cl    0.13134    0.02927   -0.04879
 55 Cl   -0.21016   -0.05922   -0.00325
 56 Cl    0.08556    0.03046    0.01419
 57 Cl   -0.00552   -0.04255   -0.03892
 58 Cl    0.21230    0.11668    0.09016
 59 Cl   -0.18979   -0.05373    0.01609
 60 Cl   -0.16291    0.05094   -0.01093
 61 Cl    0.17511   -0.03554    0.09473
 62 Cl   -0.02318    0.04735   -0.01166
 63 Cl   -0.02920   -0.04946    0.06193

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.827458   -0.028122    9.943964    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.223344    2.253996    9.905752    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.198100   -0.007608    9.842864    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.494299    2.260708   10.018541    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.870888    2.988593   12.126778    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.565268    0.707677   12.092153    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.477506    3.006202   12.097045    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.207950    0.737294   12.036398    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.511207    1.515021   14.237509    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.801977    3.772377   14.239516    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.905296    1.499756   14.261677    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.197809    3.768064   14.255950    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.894686   -0.000938   16.419061    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.221057    2.284713   16.435449    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.270050    0.003410   16.410956    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.582949    2.278494   16.395588    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.891669    3.034648   18.553486    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.592768    0.751703   18.527461    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.548883    3.034790   18.572274    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.217598    0.753230   18.556374    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.538629    1.440832   20.660369    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.773888    3.749184   20.765284    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.897370    1.525519   20.606388    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.279917    3.726443   20.641612    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.494905    4.572267   10.005731    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.892313    4.465851   10.113582    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.228966    5.290558   12.119859    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.808414    5.289662   12.113253    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.129323    6.049592   14.250927    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.517088    6.028534   14.296257    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.508836    4.539058   16.436730    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.892795    4.548083   16.423739    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.225087    5.306425   18.610863    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.821525    5.309238   18.647027    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.196951    6.020631   20.746305    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.572597    6.099286   20.818762    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.465903   -0.040694    9.909435    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.729268    2.299023   10.038253    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.123315    3.012254   12.146166    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.809379    0.738992   12.078125    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.129575    1.503296   14.254151    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.441276    3.776147   14.284282    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.507430    0.022885   16.372620    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.828223    2.288080   16.416498    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.165090    3.064428   18.562242    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.808299    0.753277   18.543585    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.155030    1.575294   20.540505    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.524444    3.777450   20.689693    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.140946    4.513528   10.082083    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.444135    5.289425   12.145219    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.755595    6.046803   14.257472    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.113819    4.549041   16.417152    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.457381    5.330112   18.586177    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.836262    6.073368   20.818804    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.781317    2.529435   22.636435    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.042079    3.515054    8.035919    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.221420    4.332463   22.545137    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.728729    1.563657    8.166310    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.472782    5.355669    8.109847    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.461675    0.531789   22.558747    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.323363    4.414072   22.590338    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.632480    1.737413    8.050714    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.684971    5.613538    8.152750    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.266762    0.527038   22.544840    ( 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 22:38:05 -4454.852887  -2.11
iter:   2 22:38:54 -4454.785591  -3.39  -2.62
iter:   3 22:39:42 -4454.795639c -3.76  -2.67
iter:   4 22:40:31 -4454.694493c -3.67  -2.67
iter:   5 22:41:18 -4454.681284c -3.85  -2.94
iter:   6 22:42:07 -4454.676437c -4.17  -3.12
iter:   7 22:42:57 -4454.674779c -5.24  -3.30
iter:   8 22:43:45 -4454.673572c -5.11  -3.37
iter:   9 22:44:40 -4454.672750c -5.39  -3.62
iter:  10 22:45:28 -4454.672916c -5.51  -3.80
iter:  11 22:46:16 -4454.672381c -6.64  -3.81
iter:  12 22:47:04 -4454.672511c -6.00  -3.95
iter:  13 22:47:53 -4454.672375c -6.45  -4.10c
iter:  14 22:48:48 -4454.672222c -6.56  -4.28c
iter:  15 22:49:36 -4454.672259c -7.13  -4.38c
iter:  16 22:50:24 -4454.672256c -7.87c -4.53c

Converged after 16 iterations.

Dipole moment: (-14.786154, -14.378977, 0.015387) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +513.128054
Potential:     -538.348968
External:        +0.000000
XC:            -4428.523327
Entropy (-ST):   -0.523140
Local:           -0.666444
--------------------------
Free energy:   -4454.933826
Extrapolated:  -4454.672256

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.23473    1.43168
  0   331      0.42078    0.56317
  0   332      0.48138    0.35231
  0   333      0.54969    0.19494

  1   330     -0.13330    1.98018
  1   331      0.03569    1.89710
  1   332      0.09183    1.82632
  1   333      0.35848    0.84446


Fermi level: 0.32712

No gap

Forces in eV/Ang:
  0 Cu    0.05602   -0.00929   -0.06781
  1 Cu   -0.10905   -0.06252   -0.04920
  2 Cu    0.07725    0.00006   -0.05670
  3 Cu   -0.01023    0.07073   -0.13277
  4 Cu   -0.00161   -0.02467    0.01860
  5 Cu   -0.00545    0.06073    0.00290
  6 Cu    0.00713    0.01910    0.05285
  7 Cu    0.01898    0.03586    0.06509
  8 Cu   -0.00145   -0.02349    0.04859
  9 Cu    0.06662    0.02784    0.11448
 10 Cu   -0.02089   -0.01768   -0.08194
 11 Cu   -0.00265    0.03239    0.05162
 12 Cu    0.03029    0.02091    0.03756
 13 Cu   -0.08088   -0.04791   -0.09043
 14 Cu    0.00335   -0.00395    0.03135
 15 Cu    0.05247   -0.02472   -0.01268
 16 Cu    0.04545   -0.02682   -0.03282
 17 Cu    0.02094    0.02095   -0.07434
 18 Cu   -0.02289   -0.01328   -0.02585
 19 Cu    0.04421   -0.01491   -0.04412
 20 Cu   -0.01483   -0.01895   -0.00368
 21 Cu    0.14769    0.14168    0.05856
 22 Cu    0.06357    0.12895   -0.06568
 23 Cu   -0.00800    0.11788    0.09757
 24 Cu   -0.02106    0.04752   -0.06608
 25 Cu   -0.03863   -0.03000   -0.15053
 26 Cu   -0.07236    0.04415    0.02308
 27 Cu   -0.02802   -0.00252    0.07217
 28 Cu   -0.02090   -0.01916   -0.02614
 29 Cu   -0.00109    0.05086   -0.04168
 30 Cu    0.01057    0.02300   -0.03157
 31 Cu   -0.00740    0.00169    0.04917
 32 Cu    0.04223    0.01269   -0.03088
 33 Cu   -0.06185   -0.05630   -0.04840
 34 Cu   -0.01416    0.02848    0.05812
 35 Cu   -0.01387   -0.16417    0.01107
 36 Cu   -0.04733    0.10261   -0.00214
 37 Cu    0.09853   -0.07648   -0.04254
 38 Cu    0.01535    0.01394   -0.05467
 39 Cu   -0.03242   -0.01040    0.02724
 40 Cu    0.01764   -0.00122   -0.01172
 41 Cu   -0.04888    0.01169    0.02876
 42 Cu    0.00108   -0.05292    0.05757
 43 Cu   -0.00571   -0.05184   -0.03662
 44 Cu   -0.06981    0.02075   -0.09071
 45 Cu    0.03585   -0.03869   -0.02120
 46 Cu   -0.00438    0.00240    0.15705
 47 Cu    0.00415   -0.05938    0.10930
 48 Cu   -0.02641   -0.15568    0.05315
 49 Cu   -0.03236   -0.04152    0.07393
 50 Cu   -0.00130   -0.00552   -0.01106
 51 Cu    0.03872    0.03609    0.08272
 52 Cu    0.03820   -0.00350    0.02372
 53 Cu   -0.09358   -0.03959    0.01629
 54 Cl    0.05910    0.02069   -0.16438
 55 Cl   -0.11300   -0.03404    0.15418
 56 Cl   -0.24614   -0.01249   -0.11067
 57 Cl    0.27382   -0.02351    0.06594
 58 Cl    0.00015    0.06688   -0.00164
 59 Cl    0.02977   -0.04491    0.00148
 60 Cl    0.06400   -0.03722   -0.12517
 61 Cl   -0.04877    0.03806    0.14408
 62 Cl    0.10828    0.03322    0.08971
 63 Cl   -0.15210    0.01623   -0.08606

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.831691   -0.026457    9.933720    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.217908    2.245852    9.924998    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.207000   -0.005596    9.822032    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.501183    2.266913    9.984165    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.866655    2.989806   12.119797    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.559021    0.714672   12.080873    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.479050    3.008642   12.108012    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.205021    0.736964   12.051001    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.515759    1.514390   14.247475    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.807655    3.773515   14.248098    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.904960    1.503938   14.246866    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.194226    3.773392   14.249867    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.897505    0.000022   16.411461    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.213259    2.282641   16.429398    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.273223    0.006278   16.413042    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.593328    2.271221   16.398005    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.890012    3.033800   18.562354    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.597245    0.751246   18.525628    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.541660    3.030641   18.560375    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.221871    0.744677   18.553189    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.541397    1.436268   20.657778    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.786591    3.767699   20.734171    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.914570    1.541846   20.599623    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.282892    3.735490   20.642365    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.485778    4.579829   10.006330    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.882045    4.463031   10.085059    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.218721    5.302364   12.109737    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.803758    5.295631   12.117719    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.129050    6.046504   14.253414    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.516261    6.033232   14.286524    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.506063    4.540114   16.428136    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.890260    4.546623   16.433877    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.234261    5.307937   18.610136    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.820892    5.307215   18.633581    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.194284    6.012119   20.754849    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.561951    6.101225   20.805373    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.467274   -0.048535    9.927307    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.733402    2.294009   10.036271    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.126099    3.010593   12.133180    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.804305    0.739843   12.079436    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.133608    1.504140   14.252690    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.433449    3.780226   14.287308    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.509637    0.016360   16.381606    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.832595    2.281816   16.423046    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.161633    3.062255   18.566450    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.816562    0.741446   18.553229    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.158668    1.580143   20.565999    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.515058    3.759782   20.713971    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.125611    4.495219   10.085774    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.439529    5.286005   12.148696    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.754727    6.041897   14.255747    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.117310    4.546789   16.432055    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.467451    5.327610   18.606441    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.824615    6.072112   20.833368    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.787512    2.538628   22.607479    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.027787    3.511066    8.051046    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.182633    4.334954   22.555506    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.786392    1.556382    8.163690    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.467798    5.364901    8.117223    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.464422    0.530053   22.551735    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.305645    4.417459   22.569175    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.658460    1.740046    8.080112    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.683409    5.635878    8.152964    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.255991    0.511153   22.550984    ( 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 22:51:38 -4455.218018  -2.31
iter:   2 22:52:27 -4454.870617  -2.85  -2.34
iter:   3 22:53:28 -4454.811465  -3.81  -2.72
iter:   4 22:54:17 -4454.759102c -4.17  -2.76
iter:   5 22:55:05 -4454.733558c -4.06  -2.94
iter:   6 22:55:52 -4454.732721c -4.48  -3.17
iter:   7 22:56:40 -4454.728895c -4.90  -3.31
iter:   8 22:57:28 -4454.729014c -5.16  -3.47
iter:   9 22:58:15 -4454.729150c -5.51  -3.59
iter:  10 22:59:03 -4454.728352c -5.52  -3.73
iter:  11 22:59:50 -4454.728343c -6.15  -3.95
iter:  12 23:00:35 -4454.728432c -6.26  -4.03c
iter:  13 23:01:24 -4454.728345c -6.12  -4.12c
iter:  14 23:02:12 -4454.728267c -6.78  -4.39c
iter:  15 23:03:00 -4454.728236c -7.09  -4.51c
iter:  16 23:03:57 -4454.728228c -7.23  -4.62c
iter:  17 23:04:49 -4454.728223c -8.08c -4.77c

Converged after 17 iterations.

Dipole moment: (-15.883803, -14.681190, 0.001721) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +515.857591
Potential:     -540.568047
External:        +0.000000
XC:            -4429.105814
Entropy (-ST):   -0.517057
Local:           -0.653425
--------------------------
Free energy:   -4454.986751
Extrapolated:  -4454.728223

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.25850    1.43995
  0   331      0.44815    0.55691
  0   332      0.50729    0.35205
  0   333      0.57488    0.19604

  1   330     -0.11251    1.98114
  1   331      0.06086    1.89772
  1   332      0.11254    1.83426
  1   333      0.38754    0.82869


Fermi level: 0.35294

No gap

Forces in eV/Ang:
  0 Cu    0.03926   -0.04764    0.03879
  1 Cu   -0.02225   -0.01919    0.02108
  2 Cu    0.06306   -0.03164    0.03592
  3 Cu   -0.00632    0.04652   -0.05781
  4 Cu    0.00039    0.01441   -0.01264
  5 Cu    0.01303    0.05351   -0.02843
  6 Cu    0.01460    0.02644    0.00141
  7 Cu    0.02467    0.03319    0.02907
  8 Cu   -0.01381   -0.02018    0.04486
  9 Cu    0.04484    0.01904    0.08232
 10 Cu   -0.02114   -0.02514   -0.03681
 11 Cu    0.00361    0.01927    0.06437
 12 Cu    0.02245    0.00420    0.03781
 13 Cu   -0.03731   -0.04392   -0.07910
 14 Cu   -0.00681   -0.03172    0.00445
 15 Cu    0.00253    0.01674   -0.03031
 16 Cu    0.05156   -0.00985   -0.07616
 17 Cu    0.00584    0.04668   -0.02222
 18 Cu   -0.01284   -0.02166    0.00970
 19 Cu    0.04316    0.00309   -0.03886
 20 Cu   -0.02113   -0.01159   -0.08775
 21 Cu    0.06516    0.06326    0.06274
 22 Cu    0.00447    0.00065   -0.02374
 23 Cu    0.06722    0.07094    0.01603
 24 Cu    0.00684    0.00544   -0.01176
 25 Cu   -0.01305   -0.05553   -0.00190
 26 Cu   -0.06363   -0.00824    0.00950
 27 Cu   -0.03326   -0.02533    0.04395
 28 Cu   -0.01697    0.00296   -0.00305
 29 Cu   -0.00910    0.04142   -0.02083
 30 Cu    0.02067    0.00997   -0.03484
 31 Cu    0.00935    0.00698    0.02358
 32 Cu    0.01300   -0.00706   -0.02769
 33 Cu   -0.04238   -0.03196   -0.03154
 34 Cu   -0.02463    0.08024    0.01210
 35 Cu    0.04842   -0.11805    0.00998
 36 Cu   -0.07395    0.11027    0.01741
 37 Cu   -0.05271   -0.02276    0.12243
 38 Cu   -0.00421    0.00481    0.02242
 39 Cu   -0.02906   -0.00240    0.02897
 40 Cu   -0.00151    0.00000   -0.01983
 41 Cu   -0.01127   -0.02099    0.02996
 42 Cu    0.00840   -0.03841    0.03593
 43 Cu   -0.01690   -0.03593   -0.05077
 44 Cu   -0.03192   -0.01557   -0.07361
 45 Cu    0.03372    0.01935   -0.01614
 46 Cu   -0.00789   -0.01092    0.03498
 47 Cu    0.01559    0.00701    0.08464
 48 Cu    0.00916   -0.04771    0.03478
 49 Cu   -0.02005   -0.05063    0.02547
 50 Cu    0.00270    0.02528    0.01877
 51 Cu    0.03675    0.03145    0.04368
 52 Cu    0.00057   -0.03051    0.00851
 53 Cu   -0.07703   -0.01192   -0.05626
 54 Cl   -0.04351    0.01299   -0.08765
 55 Cl    0.03430    0.04550    0.09176
 56 Cl   -0.07045    0.01945   -0.06486
 57 Cl    0.03993   -0.04784   -0.05460
 58 Cl    0.03241   -0.05096   -0.03710
 59 Cl   -0.02843    0.01980    0.01442
 60 Cl   -0.00072   -0.09801    0.02679
 61 Cl    0.04731    0.07478   -0.06970
 62 Cl    0.08305    0.03440   -0.03532
 63 Cl   -0.09582    0.02221   -0.00910

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.838392   -0.031851    9.935947    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.211873    2.238879    9.935896    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.216518   -0.009053    9.823092    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.502657    2.272825    9.957598    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.864864    2.991443   12.115184    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.558332    0.724746   12.075253    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.481029    3.013689   12.112982    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.206384    0.740852   12.060915    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.515593    1.511624   14.255531    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.815734    3.776677   14.263852    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.902504    1.502935   14.235025    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.193749    3.778120   14.256215    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.902274    0.000614   16.413102    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.205298    2.275718   16.415079    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.273547    0.004080   16.413443    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.597900    2.270124   16.393023    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.893972    3.031359   18.556260    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.600144    0.758507   18.519122    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.537442    3.025520   18.556674    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.229001    0.742151   18.547229    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.539252    1.432097   20.645993    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.798816    3.783653   20.726445    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.920076    1.547640   20.595818    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.292957    3.747210   20.640397    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.483772    4.585497   10.004820    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.875713    4.454374   10.075333    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.206784    5.305883   12.109293    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.797482    5.294051   12.125422    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.126059    6.045677   14.253853    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.515112    6.040281   14.281905    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.507955    4.541725   16.422141    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.890338    4.547027   16.440105    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.240150    5.307758   18.601541    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.816134    5.302526   18.624915    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.189606    6.020439   20.759406    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.558374    6.086110   20.797262    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.462935   -0.037738    9.940001    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.728913    2.289894   10.054635    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.127878    3.011600   12.131962    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.798424    0.739816   12.088166    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.135052    1.504523   14.250528    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.428684    3.779382   14.294136    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.511294    0.008777   16.387887    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.831671    2.274499   16.418590    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.156626    3.059471   18.560414    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.824159    0.739409   18.553061    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.159986    1.582650   20.576728    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.515132    3.752858   20.734580    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.121703    4.484590   10.087399    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.434710    5.277209   12.156700    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.754752    6.042272   14.258231    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.123066    4.549570   16.444936    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.471219    5.322128   18.614683    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.812173    6.070216   20.825790    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.782296    2.542095   22.581930    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.027575    3.515982    8.070897    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.166591    4.349004   22.556418    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.806109    1.542310    8.155882    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.478025    5.367268    8.115994    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.456731    0.522473   22.551103    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.296473    4.407668   22.565369    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.676022    1.749201    8.083568    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.689289    5.650236    8.151032    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.244008    0.505974   22.550776    ( 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 23:06:17 -4454.959370  -2.61
iter:   2 23:07:07 -4454.965966  -3.31  -2.64
iter:   3 23:07:59 -4454.781447c -3.93  -2.64
iter:   4 23:08:54 -4454.766720c -4.63  -2.96
iter:   5 23:09:54 -4454.763777c -4.24  -3.11
iter:   6 23:10:43 -4454.763627c -4.96  -3.36
iter:   7 23:11:32 -4454.761091c -4.96  -3.46
iter:   8 23:12:21 -4454.760853c -5.95  -3.69
iter:   9 23:13:04 -4454.761264c -5.28  -3.76
iter:  10 23:13:54 -4454.760962c -6.53  -3.95
iter:  11 23:14:42 -4454.760860c -6.72  -4.12c
iter:  12 23:15:31 -4454.760814c -6.78  -4.16c
iter:  13 23:16:21 -4454.760848c -7.24  -4.28c
iter:  14 23:17:10 -4454.760842c -6.91  -4.39c
iter:  15 23:17:59 -4454.760776c -7.51c -4.61c

Converged after 15 iterations.

Dipole moment: (-15.678077, -14.582603, 0.009147) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +516.422464
Potential:     -541.021233
External:        +0.000000
XC:            -4429.246290
Entropy (-ST):   -0.513822
Local:           -0.658807
--------------------------
Free energy:   -4455.017687
Extrapolated:  -4454.760776

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.25891    1.45324
  0   331      0.45410    0.54805
  0   332      0.51116    0.35163
  0   333      0.57688    0.19911

  1   330     -0.11254    1.98183
  1   331      0.06520    1.89714
  1   332      0.11560    1.83527
  1   333      0.39533    0.80904


Fermi level: 0.35667

No gap

Forces in eV/Ang:
  0 Cu    0.02224   -0.03414    0.05462
  1 Cu   -0.01244    0.01062    0.01983
  2 Cu    0.00328   -0.01134    0.03715
  3 Cu   -0.01892    0.00144   -0.02397
  4 Cu    0.00098    0.01966   -0.00427
  5 Cu    0.00329    0.01329   -0.05857
  6 Cu   -0.00952    0.03286    0.04276
  7 Cu    0.00853    0.00374    0.02027
  8 Cu   -0.01362    0.00023    0.02209
  9 Cu    0.00523    0.00402    0.02432
 10 Cu   -0.01528   -0.01095   -0.00285
 11 Cu    0.00396    0.00275    0.02212
 12 Cu   -0.00520   -0.00853    0.00824
 13 Cu    0.00935   -0.01557   -0.02815
 14 Cu    0.01067   -0.02179   -0.01131
 15 Cu   -0.03028    0.01349   -0.02655
 16 Cu    0.02929    0.00959   -0.02628
 17 Cu    0.00397    0.02224    0.02763
 18 Cu    0.00457   -0.00880   -0.01398
 19 Cu    0.01112   -0.01045   -0.02716
 20 Cu   -0.00254    0.01577   -0.11188
 21 Cu    0.02430   -0.02001    0.01707
 22 Cu   -0.01327   -0.04378   -0.01014
 23 Cu    0.04053    0.02238   -0.00884
 24 Cu    0.02450    0.00483    0.08652
 25 Cu   -0.00795    0.01782   -0.00405
 26 Cu   -0.02155   -0.01247   -0.00388
 27 Cu   -0.02592   -0.00836    0.00854
 28 Cu    0.00027    0.01102    0.02311
 29 Cu   -0.01037    0.01988   -0.00421
 30 Cu    0.01837   -0.01285   -0.01891
 31 Cu    0.01975   -0.00129    0.00224
 32 Cu   -0.01035   -0.00581   -0.00691
 33 Cu   -0.00672    0.00739   -0.01370
 34 Cu   -0.00934    0.05565   -0.05022
 35 Cu    0.03162   -0.00481    0.02059
 36 Cu   -0.01470    0.01264   -0.01537
 37 Cu   -0.00524   -0.04457   -0.00061
 38 Cu   -0.00810   -0.01197    0.04155
 39 Cu   -0.00686   -0.01103    0.02415
 40 Cu   -0.01302   -0.00066   -0.01628
 41 Cu    0.02515   -0.01429    0.01585
 42 Cu    0.01250   -0.01945    0.01568
 43 Cu   -0.01435   -0.00999   -0.02213
 44 Cu    0.01061   -0.02735   -0.01260
 45 Cu    0.02505    0.01786   -0.01737
 46 Cu   -0.00219   -0.01872   -0.03500
 47 Cu    0.02936    0.02071    0.01300
 48 Cu    0.00609    0.02760    0.01900
 49 Cu   -0.01684   -0.01406   -0.02127
 50 Cu   -0.01271    0.01926    0.02857
 51 Cu    0.01810    0.01074    0.00529
 52 Cu   -0.01741   -0.03051    0.02774
 53 Cu   -0.01819   -0.00904   -0.04302
 54 Cl   -0.04383    0.01425   -0.04700
 55 Cl    0.03881    0.00585    0.01213
 56 Cl   -0.02893   -0.01711    0.01894
 57 Cl    0.02939   -0.02663   -0.06468
 58 Cl    0.03736   -0.11691   -0.01765
 59 Cl   -0.06586    0.11676    0.02174
 60 Cl   -0.01564   -0.07638    0.04805
 61 Cl   -0.02288    0.12207    0.03352
 62 Cl    0.07365    0.03874    0.03347
 63 Cl   -0.08498   -0.02372   -0.00727

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.846897   -0.039466    9.942202    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.205567    2.234971    9.950881    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.224925   -0.012218    9.824630    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.503199    2.279257    9.929213    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.862112    2.995438   12.110030    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.557590    0.735942   12.060883    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.480899    3.021201   12.126914    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.207696    0.745165   12.076985    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.514424    1.509687   14.270712    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.822659    3.779157   14.276317    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.898540    1.501640   14.227086    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.191641    3.781616   14.262486    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.904392    0.000092   16.413215    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.200213    2.269077   16.403655    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.276094   -0.001068   16.411827    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.598418    2.270300   16.388939    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.899422    3.030788   18.553039    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.603248    0.763946   18.518737    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.534189    3.021268   18.547600    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.234917    0.737281   18.538556    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.538093    1.430667   20.619414    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.813970    3.795739   20.717824    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.925957    1.549098   20.589418    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.303611    3.760184   20.636146    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.483201    4.590980   10.019490    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.867225    4.451230   10.064714    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.193615    5.309018   12.106685    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.789918    5.293487   12.132283    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.124950    6.045769   14.258794    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.512865    6.049108   14.273191    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.510976    4.541056   16.408387    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.891855    4.546294   16.445548    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.244017    5.305705   18.594012    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.811967    5.298569   18.609069    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.184086    6.030423   20.755927    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.559172    6.078990   20.788814    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.458705   -0.033101    9.952202    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.727553    2.279429   10.067077    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.128996    3.010529   12.133039    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.792478    0.739458   12.098546    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.136007    1.505153   14.247263    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.428029    3.776766   14.300031    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.514499   -0.000749   16.398762    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.831729    2.268003   16.413666    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.155085    3.053483   18.557009    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.834429    0.737816   18.551574    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.162354    1.582498   20.580848    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.515453    3.748065   20.757922    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.115996    4.477539   10.092466    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.428386    5.270522   12.159807    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.752739    6.045247   14.264085    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.130058    4.551450   16.454125    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.472424    5.312113   18.627566    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.798427    6.067873   20.818381    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.776311    2.549526   22.552685    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.029297    3.518809    8.087798    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.152497    4.355277   22.562595    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.826709    1.527751    8.141485    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.495601    5.353103    8.116202    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.435798    0.536311   22.552621    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.289183    4.393056   22.563853    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.685356    1.769934    8.098652    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.704333    5.669003    8.158147    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.221730    0.497102   22.547898    ( 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 23:19:15 -4454.989969  -2.53
iter:   2 23:20:03 -4454.852099  -3.34  -2.63
iter:   3 23:20:50 -4454.821255c -4.08  -2.84
iter:   4 23:21:38 -4454.791687c -4.80  -2.90
iter:   5 23:22:26 -4454.786289c -4.21  -3.08
iter:   6 23:23:13 -4454.785448c -5.01  -3.37
iter:   7 23:24:01 -4454.783931c -5.06  -3.49
iter:   8 23:24:50 -4454.783766c -5.94  -3.64
iter:   9 23:25:37 -4454.783479c -5.67  -3.73
iter:  10 23:26:24 -4454.783639c -6.09  -3.99
iter:  11 23:27:14 -4454.783602c -6.54  -4.08c
iter:  12 23:28:03 -4454.783552c -7.26  -4.15c
iter:  13 23:28:51 -4454.783610c -6.49  -4.26c
iter:  14 23:29:40 -4454.783599c -7.65c -4.58c

Converged after 14 iterations.

Dipole moment: (-14.063199, -13.522209, 0.007534) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +517.139229
Potential:     -541.592964
External:        +0.000000
XC:            -4429.418357
Entropy (-ST):   -0.512378
Local:           -0.655318
--------------------------
Free energy:   -4455.039788
Extrapolated:  -4454.783599

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.25712    1.46020
  0   331      0.45556    0.54210
  0   332      0.51184    0.34957
  0   333      0.57379    0.20467

  1   330     -0.10950    1.98127
  1   331      0.06799    1.89434
  1   332      0.11834    1.83104
  1   333      0.39373    0.81660


Fermi level: 0.35663

No gap

Forces in eV/Ang:
  0 Cu    0.01158    0.01026    0.00523
  1 Cu   -0.00575    0.03051   -0.01004
  2 Cu   -0.02311    0.00514    0.05119
  3 Cu    0.00244   -0.03848   -0.00131
  4 Cu    0.00047    0.01898    0.00330
  5 Cu   -0.00863   -0.03504   -0.04626
  6 Cu   -0.00816   -0.00201    0.03277
  7 Cu   -0.00094   -0.01885   -0.01494
  8 Cu   -0.01045    0.01527   -0.02079
  9 Cu   -0.01936   -0.00043   -0.02771
 10 Cu   -0.00700    0.00673    0.01506
 11 Cu    0.00459   -0.00000   -0.01942
 12 Cu   -0.02466   -0.01043   -0.01593
 13 Cu    0.02850    0.00592    0.01904
 14 Cu    0.02245    0.00166   -0.01217
 15 Cu   -0.03728   -0.00155   -0.00999
 16 Cu    0.00196    0.00683    0.00649
 17 Cu    0.00824   -0.00386    0.02288
 18 Cu    0.02763    0.01693   -0.02503
 19 Cu   -0.01871   -0.01375   -0.02227
 20 Cu    0.01771    0.05529   -0.04894
 21 Cu   -0.01959   -0.06960   -0.02265
 22 Cu   -0.02807   -0.03339   -0.01499
 23 Cu    0.01698   -0.02610   -0.01117
 24 Cu    0.01606   -0.05226    0.06601
 25 Cu    0.01601    0.02476    0.03552
 26 Cu    0.00816   -0.00072    0.02104
 27 Cu    0.00002    0.01410    0.00861
 28 Cu    0.00823    0.00664    0.02432
 29 Cu   -0.01142   -0.01246    0.00690
 30 Cu    0.01111   -0.02398    0.01851
 31 Cu    0.02435   -0.01231   -0.01141
 32 Cu   -0.01839    0.00697    0.00633
 33 Cu    0.01450    0.02410    0.03389
 34 Cu   -0.01790    0.03316   -0.01505
 35 Cu    0.00532    0.06373    0.03563
 36 Cu    0.01363   -0.03249   -0.02236
 37 Cu   -0.04830   -0.00163    0.04030
 38 Cu   -0.02001   -0.01171    0.04243
 39 Cu    0.00299   -0.01030    0.01677
 40 Cu   -0.02210   -0.00399   -0.01153
 41 Cu    0.04065    0.00790   -0.00823
 42 Cu    0.01438    0.00585   -0.01027
 43 Cu   -0.00509    0.00724    0.00835
 44 Cu    0.03608   -0.01806    0.02186
 45 Cu    0.00285   -0.00637   -0.03911
 46 Cu    0.00036   -0.02097   -0.04924
 47 Cu    0.04461    0.01733   -0.03630
 48 Cu    0.01385    0.05477    0.03201
 49 Cu   -0.01076    0.01849   -0.02081
 50 Cu   -0.01912   -0.00401    0.01106
 51 Cu   -0.00276   -0.01459   -0.02176
 52 Cu   -0.01787   -0.00682    0.01523
 53 Cu    0.04870   -0.00618   -0.01174
 54 Cl   -0.05545   -0.03314   -0.06254
 55 Cl    0.03126    0.02971    0.04264
 56 Cl    0.00552    0.03957    0.03776
 57 Cl   -0.00876   -0.05382   -0.01076
 58 Cl    0.04067   -0.08841   -0.01618
 59 Cl   -0.04318    0.07002    0.01015
 60 Cl   -0.05254   -0.06247    0.03565
 61 Cl    0.03827    0.10093   -0.03239
 62 Cl    0.06050    0.06528   -0.00603
 63 Cl   -0.07534   -0.03594   -0.01671

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.854401   -0.043299    9.946738    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.199389    2.234117    9.960633    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.226937   -0.013632    9.831599    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.502659    2.279380    9.902929    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.858878    2.999835   12.104927    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.555294    0.740627   12.044707    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.479266    3.026089   12.141797    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.208287    0.746152   12.088864    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.512338    1.510217   14.280258    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.825810    3.780914   14.282199    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.894651    1.501751   14.222386    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.190110    3.784339   14.264092    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.903263   -0.000999   16.411042    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.199255    2.265103   16.397816    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.281008   -0.004172   16.408950    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.595142    2.269933   16.385191    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.903602    3.030184   18.551801    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.607200    0.767341   18.518896    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.535986    3.020112   18.536230    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.236844    0.732039   18.528623    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.539838    1.434117   20.592210    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.824732    3.798894   20.707519    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.926897    1.547136   20.583364    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.314138    3.766909   20.633111    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.483713    4.589948   10.038479    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.862981    4.450067   10.059949    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.183837    5.312097   12.108240    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.784908    5.294741   12.139342    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.124951    6.045984   14.265237    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.509906    6.054153   14.266559    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.514699    4.537705   16.399500    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.895717    4.543849   16.448538    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.245492    5.304611   18.586958    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.810756    5.298116   18.599584    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.178087    6.041002   20.753333    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.560061    6.079361   20.780713    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.456012   -0.031821    9.965471    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.718764    2.272523   10.083136    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.127893    3.009040   12.137118    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.787962    0.738712   12.110358    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.134426    1.505317   14.243600    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.432038    3.776100   14.303257    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.518724   -0.007328   16.406322    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.831992    2.264060   16.411649    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.158810    3.047877   18.557841    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.842890    0.734677   18.544276    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.163845    1.579951   20.581137    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.521808    3.747356   20.779468    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.113846    4.477645   10.100666    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.422125    5.267277   12.161406    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.749003    6.046313   14.269569    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.135233    4.550801   16.458946    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.471955    5.303918   18.639203    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.795901    6.065018   20.811940    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.760860    2.550869   22.518199    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.036235    3.526190    8.110107    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.133990    4.366871   22.568700    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.849366    1.507646    8.130791    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.512851    5.333663    8.113665    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.416839    0.550703   22.554390    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.264080    4.372323   22.560753    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.713317    1.800325    8.109180    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.716832    5.692953    8.161013    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.200697    0.487171   22.543533    ( 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 23:30:56 -4454.981635  -2.59
iter:   2 23:31:44 -4454.851054  -3.42  -2.66
iter:   3 23:32:33 -4454.837337c -4.17  -2.89
iter:   4 23:33:35 -4454.811484c -4.89  -2.94
iter:   5 23:34:29 -4454.805117c -4.19  -3.10
iter:   6 23:35:20 -4454.804724c -5.22  -3.44
iter:   7 23:36:16 -4454.804127c -4.95  -3.53
iter:   8 23:37:05 -4454.804089c -5.89  -3.69
iter:   9 23:38:13 -4454.803327c -5.31  -3.78
iter:  10 23:39:05 -4454.803520c -5.91  -4.01c
iter:  11 23:39:50 -4454.803379c -6.75  -4.11c
iter:  12 23:40:33 -4454.803366c -6.74  -4.17c
iter:  13 23:41:16 -4454.803412c -6.56  -4.30c
iter:  14 23:42:01 -4454.803405c -7.52c -4.60c

Converged after 14 iterations.

Dipole moment: (-12.858666, -12.770415, 0.015445) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +517.995693
Potential:     -542.256394
External:        +0.000000
XC:            -4429.637839
Entropy (-ST):   -0.510705
Local:           -0.649513
--------------------------
Free energy:   -4455.058758
Extrapolated:  -4454.803405

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.25814    1.45777
  0   331      0.45584    0.54259
  0   332      0.51403    0.34445
  0   333      0.57175    0.20920

  1   330     -0.10632    1.98075
  1   331      0.07083    1.89187
  1   332      0.12553    1.82023
  1   333      0.38862    0.84337


Fermi level: 0.35703

No gap

Forces in eV/Ang:
  0 Cu   -0.00065   -0.00181   -0.04410
  1 Cu   -0.01281    0.02402   -0.01745
  2 Cu   -0.03068    0.00837    0.03910
  3 Cu    0.01828   -0.02177    0.03384
  4 Cu   -0.00584   -0.00138    0.00694
  5 Cu   -0.00993   -0.04107   -0.01320
  6 Cu   -0.01406   -0.02464    0.01866
  7 Cu   -0.01384   -0.01506   -0.03298
  8 Cu   -0.00783    0.01229   -0.03492
  9 Cu   -0.01942   -0.00140   -0.04122
 10 Cu   -0.00313    0.01205    0.01672
 11 Cu    0.00404   -0.00205   -0.02587
 12 Cu   -0.02167   -0.01081   -0.02671
 13 Cu    0.02075    0.01092    0.03777
 14 Cu    0.01917    0.00806   -0.01311
 15 Cu   -0.01923   -0.00961    0.00683
 16 Cu   -0.00503    0.00468    0.01905
 17 Cu    0.00294   -0.02187   -0.00081
 18 Cu    0.02827    0.03011   -0.02305
 19 Cu   -0.02415   -0.00207   -0.01204
 20 Cu    0.01818    0.00857   -0.06304
 21 Cu   -0.01308   -0.05809   -0.04226
 22 Cu   -0.01527   -0.00762   -0.02395
 23 Cu   -0.00613   -0.03621   -0.01098
 24 Cu    0.02028   -0.02985    0.07549
 25 Cu    0.02162    0.04370    0.01282
 26 Cu    0.02082    0.00051    0.03574
 27 Cu    0.01587    0.02206    0.00904
 28 Cu    0.00643    0.00390    0.01754
 29 Cu   -0.00978   -0.02563    0.01793
 30 Cu    0.00352   -0.01214    0.03420
 31 Cu    0.01737   -0.01245   -0.01249
 32 Cu   -0.01075    0.00576    0.01819
 33 Cu    0.02022    0.01803    0.04882
 34 Cu   -0.00525    0.01337    0.01941
 35 Cu   -0.00647    0.06853    0.04520
 36 Cu    0.03560   -0.04632   -0.04689
 37 Cu   -0.01253    0.00472   -0.01475
 38 Cu   -0.01566   -0.00832    0.02291
 39 Cu    0.00585   -0.00890    0.00582
 40 Cu   -0.01794   -0.00685   -0.00026
 41 Cu    0.02416    0.01642   -0.02151
 42 Cu    0.00881    0.01554   -0.03154
 43 Cu    0.00733    0.01164    0.01292
 44 Cu    0.03996   -0.00193    0.02686
 45 Cu   -0.01298   -0.01589   -0.03959
 46 Cu    0.00574   -0.00424   -0.05586
 47 Cu    0.00137   -0.00558   -0.07579
 48 Cu    0.00603    0.03991    0.02211
 49 Cu    0.00120    0.03193   -0.00125
 50 Cu   -0.01432   -0.01139    0.00133
 51 Cu   -0.01284   -0.02358   -0.02699
 52 Cu   -0.01051    0.01103   -0.00383
 53 Cu    0.05739    0.01162   -0.00035
 54 Cl   -0.02135   -0.01844    0.00360
 55 Cl   -0.01582   -0.00429    0.01372
 56 Cl   -0.03198    0.05808    0.03997
 57 Cl    0.03171   -0.06073   -0.00003
 58 Cl    0.04109   -0.04416    0.01604
 59 Cl   -0.03997    0.03377    0.01033
 60 Cl    0.01959   -0.02428    0.05017
 61 Cl   -0.05005    0.07608   -0.00027
 62 Cl    0.07121    0.07528    0.02070
 63 Cl   -0.08383   -0.06548   -0.00370

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.868115   -0.049850    9.945447    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.188332    2.237122    9.970249    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.233093   -0.015287    9.854091    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.508727    2.279973    9.883412    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.856904    3.006972   12.105448    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.553062    0.742854   12.024746    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.477968    3.030688   12.164659    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.208968    0.747127   12.096809    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.507993    1.511751   14.285899    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.828758    3.784948   14.288971    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.888963    1.502269   14.217732    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.190422    3.789002   14.267856    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.899809   -0.005124   16.406476    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.199054    2.258245   16.391347    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.288922   -0.008267   16.404359    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.587942    2.267564   16.378321    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.910217    3.029594   18.544675    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.614610    0.769138   18.515038    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.539083    3.021624   18.519508    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.237876    0.724708   18.512901    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.542147    1.443886   20.549421    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.842313    3.797947   20.696795    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.926975    1.545786   20.568643    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.323866    3.776977   20.624069    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.489100    4.580988   10.071247    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.858620    4.455304   10.062133    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.173963    5.315678   12.118754    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.778879    5.299255   12.151546    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.124235    6.048027   14.275537    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.504331    6.058418   14.262114    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.520188    4.531766   16.395737    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.903519    4.539578   16.451211    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.245857    5.306580   18.580065    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.808846    5.298267   18.598063    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.167773    6.060024   20.755533    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.559593    6.083983   20.789243    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.458579   -0.031703    9.962962    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.711527    2.260071   10.107685    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.125041    3.006078   12.149612    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.782166    0.733966   12.127106    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.129227    1.503572   14.238734    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.439939    3.777534   14.307487    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.525143   -0.015276   16.411037    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.830687    2.258197   16.406723    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.163641    3.039118   18.552978    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.850252    0.729509   18.527102    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.167139    1.575196   20.569187    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.525867    3.746587   20.788664    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.111845    4.480406   10.118067    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.411221    5.267329   12.167301    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.742374    6.046795   14.277566    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.140214    4.547948   16.462541    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.467976    5.294944   18.649922    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.792462    6.062061   20.796264    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.752039    2.550115   22.480139    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.033324    3.532546    8.139506    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.130939    4.395859   22.572060    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.853426    1.468295    8.115434    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.556055    5.308160    8.113573    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.373883    0.572297   22.556720    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.278696    4.348066   22.575889    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.696786    1.838239    8.113718    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.766603    5.728859    8.175973    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.140545    0.468533   22.526862    ( 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 23:43:16 -4455.612815  -2.20
iter:   2 23:44:03 -4454.875767  -2.86  -2.35
iter:   3 23:44:51 -4454.873117  -4.06  -2.81
iter:   4 23:45:38 -4454.853522c -4.35  -2.81
iter:   5 23:46:26 -4454.827075c -3.80  -2.90
iter:   6 23:47:14 -4454.824094c -4.95  -3.32
iter:   7 23:48:01 -4454.826642c -4.52  -3.38
iter:   8 23:48:58 -4454.825101c -5.41  -3.54
iter:   9 23:49:47 -4454.823072c -5.18  -3.74
iter:  10 23:50:40 -4454.822917c -5.97  -3.86
iter:  11 23:51:30 -4454.823112c -6.01  -3.93
iter:  12 23:52:17 -4454.823203c -5.98  -3.97
iter:  13 23:53:05 -4454.823099c -6.99  -4.16c
iter:  14 23:53:52 -4454.823061c -6.59  -4.33c
iter:  15 23:54:39 -4454.823020c -7.29  -4.54c
iter:  16 23:55:27 -4454.823032c -7.56c -4.59c

Converged after 16 iterations.

Dipole moment: (-7.849608, -11.695786, 0.018193) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +518.885800
Potential:     -542.958456
External:        +0.000000
XC:            -4429.856791
Entropy (-ST):   -0.508107
Local:           -0.639532
--------------------------
Free energy:   -4455.077085
Extrapolated:  -4454.823032

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.25340    1.43755
  0   331      0.44587    0.54328
  0   332      0.50741    0.33549
  0   333      0.56033    0.21225

  1   330     -0.11116    1.97978
  1   331      0.06126    1.89165
  1   332      0.12802    1.79909
  1   333      0.37017    0.88584


Fermi level: 0.34724

No gap

Forces in eV/Ang:
  0 Cu   -0.03218   -0.01813   -0.06642
  1 Cu   -0.01178   -0.00814   -0.03565
  2 Cu   -0.00478    0.04397    0.02083
  3 Cu   -0.02344   -0.01405    0.01781
  4 Cu   -0.02240   -0.02781    0.00345
  5 Cu   -0.00019   -0.02754    0.04481
  6 Cu   -0.01607   -0.05621   -0.02104
  7 Cu   -0.02737   -0.00939   -0.07072
  8 Cu   -0.00624    0.00158   -0.03197
  9 Cu   -0.00738   -0.00746   -0.04241
 10 Cu   -0.00268    0.01308    0.01317
 11 Cu   -0.00545   -0.01581   -0.01467
 12 Cu   -0.00105   -0.00680   -0.02780
 13 Cu   -0.00211    0.01820    0.04569
 14 Cu    0.00323    0.01050   -0.01540
 15 Cu    0.02388   -0.00996    0.02470
 16 Cu   -0.02053    0.00866    0.03457
 17 Cu   -0.01439   -0.04709   -0.01920
 18 Cu    0.02606    0.04217   -0.00923
 19 Cu   -0.02684    0.00938    0.00776
 20 Cu    0.02123   -0.02979   -0.01285
 21 Cu   -0.03513   -0.02559   -0.03160
 22 Cu    0.00742    0.03335   -0.01013
 23 Cu   -0.04884   -0.04357    0.02809
 24 Cu    0.00416    0.00476    0.04629
 25 Cu    0.02529    0.02471    0.01008
 26 Cu    0.03044   -0.00759    0.03970
 27 Cu    0.04024    0.02588    0.00284
 28 Cu   -0.00175   -0.00026   -0.00440
 29 Cu    0.00470   -0.02840    0.03335
 30 Cu   -0.00763    0.01265    0.03561
 31 Cu   -0.01161   -0.00919   -0.01280
 32 Cu    0.00389    0.00027    0.03544
 33 Cu    0.02861    0.01140    0.05946
 34 Cu    0.03321   -0.02929    0.04168
 35 Cu   -0.00359    0.04748    0.03203
 36 Cu    0.01950   -0.03875   -0.02141
 37 Cu    0.03918    0.02985   -0.05227
 38 Cu    0.00034    0.00212   -0.02035
 39 Cu    0.00430    0.00077   -0.02604
 40 Cu    0.00825   -0.00085    0.02163
 41 Cu   -0.01571    0.01077   -0.03050
 42 Cu   -0.01320    0.01633   -0.05251
 43 Cu    0.02472    0.01963    0.00864
 44 Cu    0.03556    0.02814    0.02285
 45 Cu   -0.02517   -0.01988   -0.02657
 46 Cu    0.01435    0.01079   -0.03548
 47 Cu    0.01371    0.00901   -0.03783
 48 Cu    0.01118   -0.02049    0.01754
 49 Cu    0.02978    0.03942    0.00632
 50 Cu   -0.00219   -0.01805   -0.00656
 51 Cu   -0.01687   -0.02034   -0.02136
 52 Cu    0.00085    0.03154   -0.02475
 53 Cu    0.03749   -0.01415    0.03516
 54 Cl    0.04039   -0.01222    0.02373
 55 Cl   -0.07830   -0.00997   -0.00164
 56 Cl   -0.02751    0.04137    0.01054
 57 Cl    0.00960   -0.00040    0.03262
 58 Cl    0.06529   -0.02179   -0.00442
 59 Cl   -0.07664    0.00918    0.02111
 60 Cl   -0.10912   -0.03663   -0.04423
 61 Cl    0.09453    0.08121    0.05348
 62 Cl    0.00837    0.03793   -0.02516
 63 Cl   -0.01038   -0.03698    0.02492

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.869176   -0.056157    9.940931    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.183427    2.237302    9.968944    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.231836   -0.011324    9.858302    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.506716    2.277226    9.874871    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.852849    3.006343   12.104579    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.550834    0.739405   12.017649    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.474549    3.026248   12.170567    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.207290    0.745948   12.091807    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.505008    1.512966   14.284147    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.828678    3.785594   14.285837    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.885483    1.503152   14.218268    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.190022    3.789308   14.266542    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.897261   -0.007265   16.401924    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.199849    2.258012   16.394349    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.293431   -0.009418   16.401457    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.586028    2.266622   16.378359    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.913633    3.030914   18.545415    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.616178    0.766123   18.514121    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.545170    3.027679   18.512697    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.235362    0.723543   18.505758    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.547282    1.441820   20.525289    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.842877    3.792244   20.688862    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.927710    1.545971   20.562994    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.327194    3.775184   20.630556    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.492062    4.578763   10.092337    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.861780    4.459622   10.061141    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.172157    5.316027   12.125387    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.780748    5.303148   12.157388    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.124379    6.049156   14.279654    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.501577    6.056839   14.263408    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.522377    4.530438   16.398453    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.907273    4.537046   16.451159    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.246074    5.307074   18.586251    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.810295    5.300698   18.604756    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.169032    6.065536   20.757475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.564871    6.092489   20.801915    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.457256   -0.035738    9.956114    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.707370    2.258043   10.106805    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.121845    3.004019   12.153086    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.780106    0.731973   12.127317    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.126587    1.502442   14.237592    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.443148    3.779172   14.304511    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.527570   -0.016129   16.407538    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.832918    2.258429   16.406231    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.171902    3.039336   18.553413    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.851935    0.725441   18.517869    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.168892    1.574249   20.561469    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.531502    3.749653   20.791729    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.112708    4.481266   10.126326    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.410255    5.270819   12.167138    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.738817    6.046060   14.279491    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.141150    4.545590   16.459970    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.467346    5.294943   18.652653    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.799273    6.059525   20.801922    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.742716    2.547840   22.466072    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.028814    3.536045    8.152186    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.108347    4.401721   22.572753    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.876274    1.455670    8.113415    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.573985    5.286920    8.112805    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.351332    0.588049   22.561225    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.241828    4.326160   22.576298    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.729945    1.875929    8.120999    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.780426    5.755239    8.174184    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.119831    0.453039   22.528619    ( 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 23:56:42 -4454.885801  -2.84
iter:   2 23:57:30 -4454.902864  -3.77  -2.95
iter:   3 23:58:17 -4454.847029c -4.42  -2.88
iter:   4 23:59:05 -4454.843064c -5.05  -3.19
iter:   5 23:59:52 -4454.842463c -4.51  -3.31
iter:   6 00:00:39 -4454.841297c -5.08  -3.56
iter:   7 00:01:26 -4454.841447c -5.49  -3.74
iter:   8 00:02:13 -4454.841267c -6.32  -3.86
iter:   9 00:03:01 -4454.841138c -5.36  -3.93
iter:  10 00:03:48 -4454.840801c -6.64  -3.98
iter:  11 00:04:35 -4454.840860c -6.52  -4.22c
iter:  12 00:05:22 -4454.840819c -6.66  -4.40c
iter:  13 00:06:10 -4454.840798c -6.87  -4.57c
iter:  14 00:06:56 -4454.840774c -7.46c -4.70c

Converged after 14 iterations.

Dipole moment: (-7.062020, -11.315136, 0.014011) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +519.356828
Potential:     -543.342943
External:        +0.000000
XC:            -4429.965348
Entropy (-ST):   -0.507293
Local:           -0.635665
--------------------------
Free energy:   -4455.094421
Extrapolated:  -4454.840774

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.25733    1.43528
  0   331      0.44882    0.54493
  0   332      0.51299    0.32934
  0   333      0.56542    0.20900

  1   330     -0.10176    1.97853
  1   331      0.06234    1.89397
  1   332      0.14170    1.77967
  1   333      0.36377    0.93428


Fermi level: 0.35060

No gap

Forces in eV/Ang:
  0 Cu   -0.03722   -0.01957   -0.07374
  1 Cu   -0.00170   -0.01781   -0.00020
  2 Cu    0.01310    0.02358    0.02986
  3 Cu    0.03029    0.01693    0.05602
  4 Cu   -0.02392   -0.02597   -0.01499
  5 Cu    0.00645   -0.00898    0.06540
  6 Cu   -0.00617   -0.04890   -0.04159
  7 Cu   -0.03079   -0.00531   -0.05538
  8 Cu   -0.00370   -0.00725   -0.01515
  9 Cu   -0.00728   -0.00865   -0.01597
 10 Cu    0.00540    0.00315   -0.00033
 11 Cu   -0.00566   -0.02082    0.00852
 12 Cu    0.01808   -0.00349   -0.00955
 13 Cu   -0.00455    0.01288    0.02011
 14 Cu   -0.01678    0.00372   -0.00592
 15 Cu    0.04089   -0.00559    0.01879
 16 Cu   -0.01572    0.00952    0.02925
 17 Cu   -0.01432   -0.04166   -0.02959
 18 Cu    0.00766    0.02629    0.00888
 19 Cu   -0.01904    0.01057    0.00253
 20 Cu    0.01286   -0.01526    0.06171
 21 Cu   -0.01322    0.00587   -0.01823
 22 Cu    0.02372    0.03842   -0.00505
 23 Cu   -0.03705   -0.02840    0.03258
 24 Cu   -0.01384    0.00273   -0.01124
 25 Cu    0.01342    0.02285   -0.01398
 26 Cu    0.02311   -0.01254    0.03990
 27 Cu    0.03651    0.01110    0.00763
 28 Cu   -0.00939    0.00135   -0.02658
 29 Cu    0.01246   -0.02089    0.02763
 30 Cu   -0.00993    0.02131    0.01859
 31 Cu   -0.02321    0.00451   -0.00587
 32 Cu    0.01314   -0.00436    0.03528
 33 Cu    0.02932    0.00972    0.03168
 34 Cu    0.03069   -0.03654    0.07597
 35 Cu   -0.00926    0.00515    0.02289
 36 Cu    0.01534   -0.01392   -0.00680
 37 Cu    0.02784    0.02993   -0.03631
 38 Cu    0.00679    0.00401   -0.03758
 39 Cu    0.00223    0.00807   -0.03338
 40 Cu    0.01547   -0.00243    0.02405
 41 Cu   -0.03597    0.00006   -0.01479
 42 Cu   -0.02211    0.01301   -0.04193
 43 Cu    0.02039    0.01446   -0.00735
 44 Cu    0.01577    0.03179    0.00927
 45 Cu   -0.01284   -0.01038   -0.02876
 46 Cu    0.01570   -0.01405    0.03598
 47 Cu   -0.05278   -0.00708   -0.04042
 48 Cu    0.01562   -0.04081    0.02329
 49 Cu    0.03366    0.02377    0.01277
 50 Cu    0.01185   -0.01010   -0.01115
 51 Cu   -0.01518   -0.00759   -0.00362
 52 Cu    0.01096    0.03818   -0.02871
 53 Cu    0.00659   -0.00700    0.00880
 54 Cl    0.01185   -0.03417   -0.01273
 55 Cl   -0.03864    0.03646    0.01378
 56 Cl   -0.04165    0.07638   -0.02190
 57 Cl   -0.00886   -0.04845    0.01426
 58 Cl    0.05117    0.02747   -0.00625
 59 Cl   -0.05600   -0.03272   -0.00171
 60 Cl   -0.00420   -0.03571   -0.03062
 61 Cl    0.01631    0.03388    0.01300
 62 Cl    0.02218    0.03337   -0.01829
 63 Cl   -0.01247   -0.00350   -0.01400

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.864058   -0.062086    9.930012    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.181241    2.236254    9.964134    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.232334   -0.005353    9.867287    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.509598    2.274821    9.883818    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.849020    3.002395   12.105049    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.550866    0.733412   12.024717    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.472024    3.016897   12.166102    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.202754    0.743241   12.076517    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.502320    1.513209   14.276366    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.826319    3.784630   14.281002    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.884572    1.503756   14.219869    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.190512    3.786224   14.267003    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.897862   -0.009574   16.398752    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.201112    2.260169   16.399274    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.293437   -0.008989   16.398988    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.588982    2.265673   16.379661    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.913908    3.033605   18.547758    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.614905    0.758934   18.510369    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.550157    3.035193   18.512489    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.230606    0.725109   18.502765    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.552393    1.440997   20.523817    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.838619    3.785680   20.686914    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.929125    1.549023   20.560373    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.323235    3.768606   20.639603    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.493465    4.575845   10.101235    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.867578    4.466345   10.063530    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.176985    5.313080   12.136261    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.787055    5.306702   12.161017    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.122939    6.050843   14.277814    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.501840    6.051635   14.271508    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.522432    4.532108   16.407510    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.907072    4.536435   16.449260    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.246490    5.307883   18.596565    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.815209    5.305270   18.618767    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.175099    6.064231   20.766893    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.567427    6.098380   20.819874    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.459095   -0.039460    9.943335    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.709228    2.261159   10.098739    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.119869    3.002881   12.153203    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.780504    0.730901   12.121040    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.125877    1.501232   14.240155    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.441206    3.780428   14.300719    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.525482   -0.013262   16.396450    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.835317    2.261319   16.404732    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.178579    3.044218   18.552743    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.849284    0.723058   18.507491    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.171113    1.571683   20.557255    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.528907    3.753650   20.780439    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.117342    4.480226   10.132102    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.414867    5.277002   12.167586    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.738193    6.044079   14.279011    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.138489    4.543709   16.456401    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.467427    5.302081   18.647173    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.805996    6.056820   20.805592    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.740947    2.539296   22.462247    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.020103    3.542527    8.157643    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.098451    4.413883   22.567185    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.876584    1.443993    8.116146    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.593752    5.278264    8.110989    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.328134    0.592323   22.564753    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.225664    4.310670   22.578177    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.742702    1.900139    8.121076    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.794545    5.772852    8.169729    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.104504    0.443662   22.527775    ( 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 00:08:12 -4454.918790  -2.92
iter:   2 00:09:00 -4454.975794  -3.61  -2.85
iter:   3 00:09:55 -4454.862911c -4.27  -2.77
iter:   4 00:10:43 -4454.859355c -5.17  -3.21
iter:   5 00:11:31 -4454.859374c -4.65  -3.32
iter:   6 00:12:30 -4454.858603c -5.26  -3.55
iter:   7 00:13:23 -4454.857758c -5.70  -3.73
iter:   8 00:14:21 -4454.857793c -6.37  -3.84
iter:   9 00:15:11 -4454.857817c -5.99  -3.92
iter:  10 00:15:59 -4454.857678c -6.96  -4.11c
iter:  11 00:16:47 -4454.857791c -6.24  -4.27c
iter:  12 00:17:35 -4454.857787c -7.10  -4.41c
iter:  13 00:18:27 -4454.857704c -6.84  -4.53c
iter:  14 00:19:16 -4454.857701c -7.83c -4.78c

Converged after 14 iterations.

Dipole moment: (-6.420307, -11.462169, 0.020937) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +519.605304
Potential:     -543.544585
External:        +0.000000
XC:            -4430.031764
Entropy (-ST):   -0.505485
Local:           -0.633913
--------------------------
Free energy:   -4455.110443
Extrapolated:  -4454.857701

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.26275    1.43103
  0   331      0.45345    0.54393
  0   332      0.51970    0.32299
  0   333      0.57162    0.20562

  1   330     -0.09779    1.97862
  1   331      0.06275    1.89787
  1   332      0.15049    1.77086
  1   333      0.36186    0.96564


Fermi level: 0.35498

No gap

Forces in eV/Ang:
  0 Cu   -0.01849   -0.03419   -0.03570
  1 Cu    0.00902   -0.01866    0.01355
  2 Cu    0.01697   -0.00020    0.02407
  3 Cu    0.04138    0.03387    0.05438
  4 Cu   -0.01214   -0.00488   -0.02394
  5 Cu    0.01086    0.00869    0.05078
  6 Cu    0.00189   -0.01632   -0.03687
  7 Cu   -0.01594    0.00044   -0.01636
  8 Cu    0.00183   -0.01494    0.00347
  9 Cu   -0.00889   -0.01031    0.00804
 10 Cu    0.01123   -0.00727   -0.01120
 11 Cu   -0.00975   -0.02263    0.02039
 12 Cu    0.02279    0.00436    0.01059
 13 Cu    0.00084    0.00666   -0.00691
 14 Cu   -0.02438   -0.00654    0.00683
 15 Cu    0.03647    0.00238    0.00896
 16 Cu   -0.00613    0.00972    0.00675
 17 Cu   -0.01075   -0.00735   -0.01007
 18 Cu   -0.01028   -0.00894    0.03244
 19 Cu    0.01481    0.01954    0.02021
 20 Cu   -0.00535   -0.05264   -0.00415
 21 Cu    0.00053    0.02921   -0.01321
 22 Cu    0.02612    0.01079   -0.00309
 23 Cu   -0.00704   -0.00060    0.00855
 24 Cu   -0.01432    0.01719   -0.01462
 25 Cu    0.00577    0.01342   -0.03629
 26 Cu    0.01275   -0.01967    0.01173
 27 Cu    0.00834   -0.02064   -0.01062
 28 Cu   -0.00577   -0.00139   -0.03537
 29 Cu    0.01555   -0.00396    0.00810
 30 Cu   -0.00908    0.02005   -0.00688
 31 Cu   -0.02581    0.01616    0.00798
 32 Cu    0.01809   -0.01168    0.02044
 33 Cu    0.01599    0.00058   -0.00525
 34 Cu    0.01629   -0.00020    0.05447
 35 Cu    0.00908   -0.03375   -0.00059
 36 Cu   -0.00481    0.01197    0.00484
 37 Cu    0.00341    0.01576   -0.00871
 38 Cu    0.01099   -0.00256   -0.02896
 39 Cu    0.00050    0.01269   -0.02395
 40 Cu    0.01431   -0.00271    0.00784
 41 Cu   -0.03524   -0.01069    0.00155
 42 Cu   -0.02193    0.00591   -0.00978
 43 Cu    0.00695    0.00748   -0.01597
 44 Cu   -0.00918    0.00747    0.00560
 45 Cu   -0.00803    0.02149    0.00914
 46 Cu    0.01079   -0.01193    0.03201
 47 Cu   -0.06712   -0.01529   -0.02168
 48 Cu    0.00613   -0.03077    0.00847
 49 Cu    0.02683   -0.00581    0.00328
 50 Cu    0.01734    0.00282   -0.01240
 51 Cu   -0.00424    0.00911    0.00863
 52 Cu    0.01417    0.03010   -0.01850
 53 Cu   -0.03127   -0.01191   -0.02181
 54 Cl    0.00093   -0.00032    0.04029
 55 Cl   -0.01329    0.03319   -0.00110
 56 Cl   -0.06129    0.05538   -0.01786
 57 Cl    0.01916   -0.04097   -0.01855
 58 Cl    0.02728    0.03693   -0.00331
 59 Cl   -0.03450   -0.02764   -0.01537
 60 Cl    0.01408   -0.03656   -0.01789
 61 Cl    0.00329    0.01776   -0.00771
 62 Cl    0.03671    0.03312    0.00731
 63 Cl   -0.02330    0.00077    0.00173

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.859158   -0.074283    9.915777    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.178558    2.232522    9.965060    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.235386    0.000185    9.878584    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.517492    2.275693    9.887002    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.843098    3.000409   12.100417    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.551053    0.729864   12.031849    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.469537    3.007829   12.161710    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.196095    0.740485   12.063218    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.499957    1.511542   14.270787    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.823625    3.782877   14.279638    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.884291    1.503977   14.216888    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.189082    3.781532   14.269380    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.901114   -0.011673   16.395809    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202435    2.261881   16.400589    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.291819   -0.010183   16.397684    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.595875    2.264606   16.380585    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.914566    3.037647   18.549921    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.613847    0.753049   18.506681    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.553444    3.039922   18.513554    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.229709    0.727356   18.500320    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.557143    1.432364   20.511590    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.837168    3.784044   20.676583    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.934529    1.552109   20.555461    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.323037    3.764014   20.647494    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.493031    4.575666   10.113813    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.872277    4.474990   10.055249    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.180306    5.308926   12.146190    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.791629    5.307592   12.164639    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.120972    6.052369   14.273348    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.502966    6.047656   14.277997    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.521960    4.535359   16.413933    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.904858    4.537643   16.450320    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.250410    5.307217   18.608262    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.822267    5.310000   18.629352    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.181184    6.066891   20.783170    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.570572    6.101581   20.835229    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.460472   -0.043428    9.934691    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.708102    2.263905   10.093817    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.118916    3.000094   12.151877    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.779369    0.730933   12.114605    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.126351    1.499454   14.241802    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.435787    3.780282   14.298638    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.522345   -0.011663   16.387040    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.838590    2.263458   16.401601    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.184516    3.046671   18.554125    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.848266    0.722791   18.499929    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.175537    1.567641   20.558770    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.519880    3.754605   20.775407    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.121181    4.476717   10.137915    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.420620    5.280587   12.168348    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.738817    6.042592   14.277563    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.136999    4.542592   16.456854    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.469910    5.310668   18.645094    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.807057    6.051203   20.806212    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.735791    2.533553   22.454486    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.010408    3.553811    8.169391    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.072369    4.436620   22.562530    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.891225    1.422338    8.113558    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.620346    5.268265    8.110006    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.296433    0.597902   22.567621    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.202897    4.286368   22.578415    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.764887    1.934926    8.123281    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.817958    5.805432    8.165352    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.077734    0.427084   22.531591    ( 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 00:20:33 -4454.924038  -2.79
iter:   2 00:21:23 -4454.943569  -3.64  -2.86
iter:   3 00:22:11 -4454.880766c -4.25  -2.87
iter:   4 00:22:59 -4454.872259c -5.27  -3.15
iter:   5 00:23:48 -4454.871347c -4.59  -3.31
iter:   6 00:24:36 -4454.871087c -5.42  -3.56
iter:   7 00:25:35 -4454.870236c -5.38  -3.67
iter:   8 00:26:29 -4454.870456c -6.22  -3.82
iter:   9 00:27:26 -4454.870282c -6.14  -3.92
iter:  10 00:28:15 -4454.870243c -6.03  -4.19c
iter:  11 00:29:05 -4454.870311c -6.48  -4.36c
iter:  12 00:29:54 -4454.870320c -7.24  -4.44c
iter:  13 00:30:42 -4454.870243c -6.80  -4.44c
iter:  14 00:31:31 -4454.870239c -7.81c -4.67c

Converged after 14 iterations.

Dipole moment: (-5.146330, -11.303571, 0.022936) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +520.026633
Potential:     -543.898039
External:        +0.000000
XC:            -4430.114763
Entropy (-ST):   -0.503286
Local:           -0.632427
--------------------------
Free energy:   -4455.121882
Extrapolated:  -4454.870239

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.26610    1.43016
  0   331      0.45687    0.54277
  0   332      0.52628    0.31376
  0   333      0.57558    0.20409

  1   330     -0.09282    1.97823
  1   331      0.05808    1.90518
  1   332      0.16140    1.75460
  1   333      0.35839    0.99863


Fermi level: 0.35811

No gap

Forces in eV/Ang:
  0 Cu    0.00014   -0.01897    0.01657
  1 Cu    0.00766   -0.01004    0.00467
  2 Cu    0.02215    0.00081    0.03001
  3 Cu    0.05144    0.02020    0.04400
  4 Cu    0.01087    0.02039   -0.02248
  5 Cu    0.01495    0.00657    0.01810
  6 Cu    0.00149    0.01130   -0.00673
  7 Cu    0.00603   -0.00458    0.01765
  8 Cu    0.01018   -0.01703    0.00797
  9 Cu   -0.01284   -0.01109    0.01061
 10 Cu    0.01276   -0.01164   -0.00832
 11 Cu   -0.01249   -0.01400    0.01437
 12 Cu    0.01212    0.01469    0.02594
 13 Cu    0.01098    0.00546   -0.01184
 14 Cu   -0.01958   -0.00445    0.01698
 15 Cu    0.01187    0.00387    0.00146
 16 Cu    0.00198    0.00610   -0.00860
 17 Cu   -0.00106    0.01989    0.01233
 18 Cu   -0.01651   -0.02345    0.01898
 19 Cu    0.01500    0.01704    0.00793
 20 Cu   -0.00513   -0.00962    0.04142
 21 Cu    0.00155    0.01108    0.01465
 22 Cu    0.00729   -0.00844    0.00157
 23 Cu    0.00716    0.01005    0.00552
 24 Cu   -0.00877    0.01248   -0.01131
 25 Cu    0.00463   -0.00921   -0.02872
 26 Cu   -0.00084   -0.01698   -0.00833
 27 Cu   -0.00961   -0.04102   -0.02295
 28 Cu    0.00386   -0.01027   -0.03132
 29 Cu    0.01161    0.00470   -0.00865
 30 Cu   -0.00745    0.00785   -0.01537
 31 Cu   -0.01587    0.02007    0.01001
 32 Cu    0.01454   -0.00514   -0.00155
 33 Cu    0.00280    0.00137   -0.03809
 34 Cu   -0.00056    0.02283    0.00176
 35 Cu    0.00980   -0.04598   -0.01029
 36 Cu   -0.01940    0.03188    0.01210
 37 Cu    0.00361   -0.00310   -0.01586
 38 Cu    0.00359   -0.00371   -0.01006
 39 Cu    0.00114    0.00568   -0.00506
 40 Cu    0.00620   -0.00373   -0.00352
 41 Cu   -0.01699   -0.01165    0.01102
 42 Cu   -0.01000    0.00661    0.01926
 43 Cu   -0.00538    0.00140   -0.00619
 44 Cu   -0.02346   -0.01247   -0.00574
 45 Cu    0.01837    0.03201    0.00844
 46 Cu   -0.00464   -0.01989    0.03524
 47 Cu   -0.05679   -0.01654   -0.00853
 48 Cu    0.00509   -0.01834    0.00495
 49 Cu    0.01248   -0.02409   -0.01653
 50 Cu    0.01493    0.00741   -0.00757
 51 Cu    0.00212    0.01597    0.00852
 52 Cu    0.00405    0.01078   -0.00228
 53 Cu   -0.03344   -0.02083   -0.03455
 54 Cl   -0.01425   -0.01705    0.00995
 55 Cl    0.00792    0.02932   -0.02276
 56 Cl   -0.03076    0.00645    0.01149
 57 Cl    0.01118    0.00433   -0.03306
 58 Cl    0.02168    0.02344   -0.01648
 59 Cl   -0.02277    0.01575   -0.00995
 60 Cl    0.00613   -0.03976   -0.00217
 61 Cl   -0.02011    0.00972   -0.01076
 62 Cl    0.02281    0.01878    0.00532
 63 Cl   -0.01732    0.01103   -0.00601

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.857521   -0.081647    9.911283    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.177304    2.230021    9.964025    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.240124    0.003315    9.886179    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.526524    2.276958    9.891824    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.842293    3.001725   12.096623    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.552802    0.728315   12.036876    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.468616    3.004927   12.159120    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.194517    0.738498   12.058591    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.499840    1.508853   14.268546    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.821398    3.780991   14.280705    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.885132    1.502598   14.214335    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.187350    3.778203   14.272082    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.903609   -0.010651   16.398173    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203851    2.263085   16.399484    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.289342   -0.010946   16.399266    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.599904    2.264388   16.381113    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.916043    3.039993   18.549992    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.613057    0.753071   18.507356    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.553239    3.039988   18.516206    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.230780    0.730433   18.499630    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.559062    1.429037   20.512532    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.836693    3.783537   20.675437    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.937236    1.553161   20.553250    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.323954    3.763347   20.653816    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.492401    4.576469   10.117577    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.875580    4.477624   10.047642    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.181393    5.305261   12.150035    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.792460    5.303314   12.164188    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.120604    6.051635   14.267605    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.504612    6.046515   14.280392    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.521239    4.537594   16.416018    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.902533    4.540251   16.452023    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.253566    5.306733   18.614041    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.824945    5.312402   18.630936    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.183949    6.071077   20.789374    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.573077    6.097113   20.844714    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.458397   -0.041070    9.928548    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.708652    2.263938   10.087848    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.118037    2.998366   12.150427    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.779027    0.731123   12.110505    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.126920    1.498314   14.241830    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.431744    3.779284   14.298540    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.519974   -0.010259   16.384918    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.838973    2.264330   16.399561    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.184322    3.046488   18.553043    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.850321    0.726042   18.496864    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.176362    1.563668   20.563530    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.510840    3.753783   20.771598    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.123742    4.473329   10.139750    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.424745    5.279499   12.165952    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.740316    6.042560   14.276084    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.136861    4.544288   16.458230    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.471431    5.315939   18.643721    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.803674    6.045633   20.804041    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.733764    2.527798   22.451672    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.004653    3.561745    8.171859    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.060360    4.445673   22.560977    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.896108    1.415100    8.110663    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.637400    5.265243    8.108173    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.276844    0.603984   22.569255    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.193265    4.271849   22.579890    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.770992    1.951156    8.121630    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.832973    5.823654    8.162554    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.061593    0.419023   22.533796    ( 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 00:32:46 -4454.890505  -3.28
iter:   2 00:33:34 -4454.880278  -4.28  -3.11
iter:   3 00:34:28 -4454.879726c -5.18  -3.42
iter:   4 00:35:16 -4454.877704c -5.48  -3.40
iter:   5 00:36:04 -4454.876821c -5.05  -3.52
iter:   6 00:36:51 -4454.876565c -5.82  -3.78
iter:   7 00:37:39 -4454.876507c -5.93  -3.94
iter:   8 00:38:33 -4454.876485c -6.90  -4.10c
iter:   9 00:39:22 -4454.876370c -6.27  -4.20c
iter:  10 00:40:28 -4454.876364c -6.86  -4.47c
iter:  11 00:41:16 -4454.876368c -7.58c -4.58c

Converged after 11 iterations.

Dipole moment: (-4.397295, -11.310217, 0.027657) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +519.958678
Potential:     -543.871115
External:        +0.000000
XC:            -4430.077017
Entropy (-ST):   -0.502456
Local:           -0.635686
--------------------------
Free energy:   -4455.127596
Extrapolated:  -4454.876368

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.26482    1.43387
  0   331      0.45707    0.54058
  0   332      0.52755    0.30945
  0   333      0.57596    0.20275

  1   330     -0.09310    1.97821
  1   331      0.05316    1.90921
  1   332      0.16479    1.74642
  1   333      0.35576    1.00995


Fermi level: 0.35775

No gap

Forces in eV/Ang:
  0 Cu    0.01173    0.00460    0.02314
  1 Cu    0.01656    0.00272    0.00087
  2 Cu    0.00795    0.00417    0.02164
  3 Cu    0.01929   -0.00191    0.01380
  4 Cu    0.01880    0.01858   -0.00707
  5 Cu    0.01421    0.00227   -0.00099
  6 Cu    0.00245    0.01022    0.00395
  7 Cu    0.01239   -0.00550    0.02464
  8 Cu    0.01188   -0.00971    0.00482
  9 Cu   -0.01212   -0.00874    0.00376
 10 Cu    0.01125   -0.00373   -0.00118
 11 Cu   -0.01123   -0.00285    0.00117
 12 Cu   -0.00314    0.01170    0.01102
 13 Cu    0.01111    0.00945   -0.00666
 14 Cu   -0.00294    0.00162    0.01070
 15 Cu   -0.00704    0.00461   -0.00432
 16 Cu   -0.00492    0.00612   -0.00645
 17 Cu    0.00611    0.02183    0.02123
 18 Cu   -0.01133   -0.01707    0.01064
 19 Cu    0.01401    0.01388    0.01375
 20 Cu   -0.00219   -0.00847    0.00529
 21 Cu    0.00373   -0.00157   -0.00045
 22 Cu   -0.01217   -0.00653   -0.00359
 23 Cu   -0.00126    0.00558   -0.01110
 24 Cu   -0.00315   -0.00706   -0.01533
 25 Cu    0.00086    0.00027   -0.02814
 26 Cu   -0.00415   -0.00578   -0.01614
 27 Cu   -0.00959   -0.03194   -0.01950
 28 Cu    0.00773   -0.01390   -0.01032
 29 Cu    0.00563    0.00216   -0.00924
 30 Cu   -0.00538   -0.00029   -0.01153
 31 Cu   -0.00521    0.01179    0.00274
 32 Cu    0.01051    0.00246   -0.01112
 33 Cu   -0.00348   -0.00354   -0.03310
 34 Cu   -0.01796    0.01952   -0.01951
 35 Cu   -0.00245   -0.02148   -0.01947
 36 Cu   -0.00260    0.01195    0.01051
 37 Cu    0.00058   -0.00089    0.00198
 38 Cu    0.00357   -0.00845    0.00223
 39 Cu    0.00091   -0.00010    0.00204
 40 Cu    0.00254   -0.00262   -0.00166
 41 Cu    0.00092   -0.00805    0.00880
 42 Cu    0.00183    0.00532    0.01775
 43 Cu   -0.00413    0.00374    0.00083
 44 Cu   -0.01952   -0.01559    0.00677
 45 Cu    0.01324    0.02500    0.02385
 46 Cu   -0.00657   -0.01349    0.01314
 47 Cu   -0.02731   -0.01866    0.00043
 48 Cu    0.00306   -0.00703   -0.01032
 49 Cu    0.00147   -0.01973   -0.02103
 50 Cu    0.00713    0.00053   -0.00183
 51 Cu   -0.00028    0.00713   -0.00095
 52 Cu   -0.00334   -0.00527    0.00584
 53 Cu   -0.01423   -0.01608   -0.02896
 54 Cl   -0.01219   -0.00208    0.06044
 55 Cl    0.02437    0.02530   -0.02714
 56 Cl   -0.00728   -0.00711    0.04305
 57 Cl   -0.00847    0.00898   -0.02064
 58 Cl    0.00879    0.01983   -0.00984
 59 Cl   -0.00631    0.01995    0.00535
 60 Cl   -0.02364   -0.03824   -0.00093
 61 Cl    0.01987    0.01168    0.00584
 62 Cl    0.01061    0.01511    0.02465
 63 Cl   -0.01963   -0.00577   -0.00129

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.857467   -0.086921    9.908708    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.178269    2.227984    9.964668    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.244607    0.006926    9.894547    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.536407    2.277490    9.893105    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.843140    3.004960   12.090917    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.555720    0.727702   12.040079    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.467746    3.002997   12.158273    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.193971    0.736080   12.059652    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.501544    1.505324   14.268894    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.818031    3.777947   14.281361    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.887297    1.501590   14.211628    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.183619    3.775040   14.273457    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.905211   -0.008113   16.400405    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.206253    2.265847   16.398530    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.287378   -0.011183   16.401474    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.602980    2.264616   16.382005    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.916167    3.042842   18.550895    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.613094    0.755158   18.510747    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.551871    3.038260   18.518173    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.233239    0.734492   18.500506    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.561063    1.424142   20.512673    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.838268    3.783794   20.671621    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.938256    1.553750   20.551114    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.324818    3.762893   20.657440    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.490516    4.576343   10.119430    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.878072    4.480139   10.034588    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.180974    5.302110   12.150778    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.792376    5.296071   12.161753    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.121503    6.048665   14.261992    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.506738    6.045762   14.280132    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.519775    4.539542   16.414549    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.899585    4.543569   16.454070    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.258235    5.306012   18.616670    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.827550    5.313735   18.625696    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.183401    6.076031   20.793669    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.574006    6.091847   20.845841    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.456892   -0.039186    9.929061    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.708370    2.264587   10.083600    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.117900    2.995657   12.148019    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.778556    0.731965   12.108077    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.128285    1.497231   14.241946    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.428129    3.777389   14.298967    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.518454   -0.008618   16.386114    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.839990    2.265749   16.398826    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.182439    3.044353   18.554964    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.854555    0.731054   18.497666    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.176458    1.558457   20.571776    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.498807    3.750201   20.774080    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.126077    4.469019   10.139137    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.428742    5.276202   12.161086    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.742476    6.042151   14.274761    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.136810    4.545763   16.459665    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.472855    5.319209   18.644845    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.799491    6.038910   20.799381    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.729018    2.523278   22.454272    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.003914    3.572975    8.172799    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.043869    4.453809   22.565881    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.904703    1.408213    8.105927    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.652684    5.264790    8.106364    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.259469    0.612084   22.571418    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.177335    4.253842   22.578471    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.785207    1.968102    8.124164    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.845416    5.844601    8.162475    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.045551    0.409262   22.537267    ( 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 00:42:31 -4454.910432  -3.22
iter:   2 00:43:19 -4454.913058  -4.03  -3.04
iter:   3 00:44:07 -4454.887501c -4.59  -3.06
iter:   4 00:44:55 -4454.882913c -5.74  -3.34
iter:   5 00:45:52 -4454.881402c -4.92  -3.49
iter:   6 00:46:42 -4454.881437c -5.90  -3.75
iter:   7 00:47:31 -4454.881279c -5.99  -3.88
iter:   8 00:48:20 -4454.881501c -6.46  -4.04c
iter:   9 00:49:10 -4454.881340c -6.42  -4.17c
iter:  10 00:50:01 -4454.881262c -6.85  -4.34c
iter:  11 00:50:49 -4454.881250c -7.46c -4.49c

Converged after 11 iterations.

Dipole moment: (-3.887746, -11.406726, 0.026859) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +519.542449
Potential:     -543.548019
External:        +0.000000
XC:            -4429.982766
Entropy (-ST):   -0.502342
Local:           -0.641743
--------------------------
Free energy:   -4455.132421
Extrapolated:  -4454.881250

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.26189    1.43726
  0   331      0.45470    0.54164
  0   332      0.52671    0.30619
  0   333      0.57363    0.20317

  1   330     -0.09330    1.97780
  1   331      0.04614    1.91339
  1   332      0.16718    1.73632
  1   333      0.35186    1.01898


Fermi level: 0.35566

No gap

Forces in eV/Ang:
  0 Cu    0.01815    0.01692    0.02224
  1 Cu    0.01474    0.00885   -0.01839
  2 Cu    0.00271    0.00784    0.02073
  3 Cu    0.00455   -0.01768    0.00805
  4 Cu    0.01612    0.00745    0.00885
  5 Cu    0.01101   -0.00591   -0.00972
  6 Cu    0.00413    0.00385    0.00994
  7 Cu    0.01191   -0.00795    0.01583
  8 Cu    0.00566   -0.00230   -0.00088
  9 Cu   -0.00287   -0.00171   -0.00387
 10 Cu    0.00550    0.00019    0.00921
 11 Cu   -0.00210    0.00831   -0.00986
 12 Cu   -0.01046    0.00659   -0.00915
 13 Cu    0.00171    0.00458   -0.00278
 14 Cu    0.01316    0.00800    0.00097
 15 Cu   -0.01751    0.00366   -0.00761
 16 Cu   -0.01150    0.00826   -0.00404
 17 Cu    0.01311    0.01602    0.01069
 18 Cu   -0.00484    0.00058    0.00070
 19 Cu    0.00188    0.00216    0.00645
 20 Cu   -0.00226    0.02919    0.03420
 21 Cu   -0.00985   -0.01669    0.02018
 22 Cu   -0.01957   -0.00429    0.00341
 23 Cu   -0.00503   -0.00381   -0.00512
 24 Cu    0.01435   -0.00706   -0.00265
 25 Cu    0.00022   -0.00338   -0.00630
 26 Cu   -0.00117    0.00809   -0.01456
 27 Cu   -0.00277   -0.00935   -0.00889
 28 Cu    0.00609   -0.01185    0.01221
 29 Cu    0.00052   -0.00004   -0.00540
 30 Cu    0.00011   -0.00379   -0.00464
 31 Cu    0.00543    0.00175   -0.00559
 32 Cu   -0.00498    0.00910   -0.01571
 33 Cu   -0.00323   -0.00324   -0.01147
 34 Cu   -0.02986   -0.00178   -0.01505
 35 Cu   -0.01554    0.00329   -0.00605
 36 Cu    0.01015    0.00109    0.00013
 37 Cu    0.00301   -0.00520    0.01046
 38 Cu    0.00732   -0.00982    0.01589
 39 Cu    0.00604   -0.00872    0.01069
 40 Cu    0.00102   -0.00436   -0.00045
 41 Cu    0.01269   -0.00168   -0.00141
 42 Cu    0.00887    0.00315    0.00550
 43 Cu   -0.00226    0.00300    0.00407
 44 Cu   -0.00204   -0.00699    0.00535
 45 Cu    0.00318   -0.00151    0.01500
 46 Cu   -0.00958   -0.00974   -0.00269
 47 Cu   -0.00188   -0.00258   -0.00448
 48 Cu    0.00041    0.00511   -0.01862
 49 Cu   -0.00933   -0.01069   -0.01145
 50 Cu   -0.00383   -0.00552    0.00187
 51 Cu   -0.00281   -0.00025   -0.01166
 52 Cu   -0.00948   -0.01505    0.00917
 53 Cu    0.00734   -0.01623   -0.00898
 54 Cl   -0.01141    0.00215   -0.00704
 55 Cl    0.02100   -0.01284   -0.04760
 56 Cl   -0.00006    0.00641    0.01371
 57 Cl    0.00445    0.02474    0.00299
 58 Cl    0.00523    0.01714   -0.00390
 59 Cl   -0.00808    0.00407   -0.01472
 60 Cl   -0.01808   -0.01060   -0.01089
 61 Cl    0.00270    0.00558   -0.00476
 62 Cl    0.00017    0.03553    0.00746
 63 Cl   -0.01309   -0.06484   -0.02107

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.860299   -0.089337    9.909241    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.180136    2.227268    9.963339    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.249014    0.010435    9.904360    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.544541    2.276106    9.894612    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.845354    3.008048   12.088095    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.558883    0.726713   12.040638    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.467650    3.002287   12.159647    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.195056    0.733349   12.062039    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.503061    1.502628   14.268986    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.815742    3.775898   14.282259    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.889100    1.500840   14.210177    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.181045    3.774148   14.273623    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.905252   -0.005759   16.400598    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.207712    2.267809   16.396739    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.287955   -0.010427   16.402803    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.603159    2.264922   16.381187    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.915426    3.045737   18.550411    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.615303    0.758604   18.513580    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.550324    3.037144   18.518902    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.235356    0.737198   18.501004    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.562349    1.424572   20.515168    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.839294    3.782618   20.671366    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.937110    1.554240   20.548963    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.325454    3.762996   20.659914    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.491305    4.575512   10.122104    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.879779    4.481380   10.024827    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.180100    5.301169   12.150478    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.791713    5.290252   12.159816    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.122563    6.045308   14.259856    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.508061    6.045442   14.279572    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.519106    4.540318   16.413277    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.898490    4.545889   16.455226    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.261025    5.306893   18.616490    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.828794    5.314498   18.621371    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.179348    6.079622   20.795644    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.572925    6.087630   20.847020    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.456726   -0.036857    9.928952    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.708297    2.263619   10.082663    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.118735    2.992473   12.148547    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.778661    0.731107   12.108332    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.129177    1.495827   14.241740    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.427071    3.776110   14.299373    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.518609   -0.007571   16.387339    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.840219    2.266634   16.398392    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.181043    3.042095   18.555841    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.858062    0.733724   18.498712    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.175364    1.553564   20.577009    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.489842    3.747756   20.775902    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.127561    4.466078   10.137795    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.429816    5.272507   12.156988    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.743160    6.041005   14.274479    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.136734    4.546824   16.459905    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.472789    5.319745   18.647079    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.796795    6.031782   20.794264    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.724181    2.520232   22.452017    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.004876    3.579367    8.169207    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.031063    4.462432   22.569229    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.912304    1.403857    8.102029    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.666911    5.265855    8.104393    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.243163    0.618361   22.571144    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.163955    4.238020   22.576606    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.795401    1.983664    8.125391    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.857116    5.865553    8.163381    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.029129    0.393535   22.536277    ( 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 00:52:04 -4454.908488  -3.41
iter:   2 00:52:53 -4454.937285  -4.02  -3.08
iter:   3 00:53:41 -4454.886998c -4.53  -2.95
iter:   4 00:54:25 -4454.884935c -5.76  -3.49
iter:   5 00:55:08 -4454.884358c -5.30  -3.62
iter:   6 00:56:01 -4454.884333c -5.90  -3.82
iter:   7 00:56:46 -4454.884293c -6.16  -4.01c
iter:   8 00:57:48 -4454.884217c -6.57  -4.17c
iter:   9 00:59:02 -4454.884140c -6.67  -4.31c
iter:  10 01:00:04 -4454.884118c -7.01  -4.51c
iter:  11 01:01:08 -4454.884146c -7.13  -4.57c
iter:  12 01:01:56 -4454.884148c -7.68c -4.68c

Converged after 12 iterations.

Dipole moment: (-3.781061, -11.792264, 0.032754) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +519.243680
Potential:     -543.296659
External:        +0.000000
XC:            -4429.939932
Entropy (-ST):   -0.502098
Local:           -0.640188
--------------------------
Free energy:   -4455.135197
Extrapolated:  -4454.884148

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.26034    1.43778
  0   331      0.45307    0.54250
  0   332      0.52635    0.30345
  0   333      0.57255    0.20255

  1   330     -0.09400    1.97764
  1   331      0.04117    1.91628
  1   332      0.17022    1.72593
  1   333      0.34857    1.02833


Fermi level: 0.35424

No gap

Forces in eV/Ang:
  0 Cu    0.02005    0.02060    0.00755
  1 Cu    0.01412    0.01893   -0.02524
  2 Cu   -0.00194    0.00006    0.00802
  3 Cu   -0.00862   -0.01403   -0.00275
  4 Cu    0.01312   -0.00753    0.00741
  5 Cu    0.01430   -0.00667    0.00271
  6 Cu    0.00492   -0.00834    0.00481
  7 Cu    0.00864   -0.00274    0.00427
  8 Cu    0.00050    0.00202    0.00157
  9 Cu    0.00460   -0.00024   -0.00807
 10 Cu    0.00223    0.00126    0.01110
 11 Cu    0.00691    0.01070   -0.00950
 12 Cu   -0.00464    0.00194   -0.01196
 13 Cu   -0.00641    0.00120    0.00550
 14 Cu    0.01419    0.00830   -0.00231
 15 Cu   -0.01447    0.00744   -0.00231
 16 Cu   -0.00684    0.00657   -0.00277
 17 Cu    0.00744    0.00160   -0.00228
 18 Cu    0.00143    0.01229   -0.00073
 19 Cu    0.00112   -0.00370    0.00480
 20 Cu   -0.00619   -0.00214   -0.00937
 21 Cu   -0.01333   -0.01272    0.00354
 22 Cu   -0.02020    0.00637    0.00292
 23 Cu   -0.01211   -0.00652   -0.01525
 24 Cu    0.00547   -0.02168   -0.03339
 25 Cu    0.00532   -0.00044   -0.00993
 26 Cu    0.00324    0.01082   -0.01115
 27 Cu    0.00803    0.00791    0.00717
 28 Cu    0.00213   -0.00609    0.01896
 29 Cu   -0.00153   -0.00294   -0.00540
 30 Cu    0.00125   -0.00344    0.00161
 31 Cu    0.00826   -0.00370   -0.00955
 32 Cu   -0.00733    0.00784   -0.01543
 33 Cu   -0.00394   -0.00545    0.00681
 34 Cu   -0.02131   -0.00780   -0.01978
 35 Cu   -0.01359    0.01101   -0.01074
 36 Cu    0.01591   -0.01328   -0.00535
 37 Cu    0.01427   -0.00121    0.00390
 38 Cu    0.00808   -0.00617    0.01157
 39 Cu    0.00453   -0.00813    0.01637
 40 Cu    0.00075   -0.00548    0.00273
 41 Cu    0.01405   -0.00096   -0.00600
 42 Cu    0.00854    0.00152    0.00330
 43 Cu   -0.00129    0.00114    0.00770
 44 Cu    0.00130    0.00018    0.01075
 45 Cu   -0.01220   -0.01421    0.01575
 46 Cu   -0.00928   -0.00097   -0.00924
 47 Cu    0.00683   -0.00326   -0.00628
 48 Cu    0.00582    0.00069   -0.02441
 49 Cu   -0.00967   -0.00051   -0.00301
 50 Cu   -0.00685   -0.00564    0.00418
 51 Cu   -0.00187   -0.00341   -0.01144
 52 Cu   -0.01496   -0.00913    0.00063
 53 Cu   -0.00374   -0.00671   -0.01216
 54 Cl   -0.00782    0.01834    0.06992
 55 Cl    0.01496    0.00614   -0.01461
 56 Cl    0.00437    0.00940    0.01985
 57 Cl    0.00343    0.02157    0.01314
 58 Cl    0.00755    0.03234   -0.00188
 59 Cl   -0.01121    0.00097    0.00118
 60 Cl   -0.01031   -0.02551    0.00023
 61 Cl   -0.00212    0.02246    0.00763
 62 Cl   -0.00716   -0.00477    0.01493
 63 Cl   -0.00462   -0.03108    0.00020

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.864878   -0.087756    9.912743    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.186578    2.229480    9.954295    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.253518    0.014279    9.916991    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.552917    2.272975    9.905526    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.851736    3.010043   12.087609    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.566171    0.724057   12.046744    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.468886    3.000379   12.158023    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.198552    0.729929   12.063920    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.505564    1.499208   14.267864    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.812558    3.772859   14.281251    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.892966    1.499138   14.212124    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.179307    3.773454   14.273441    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.905136   -0.001794   16.401522    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.209246    2.271226   16.396274    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.288585   -0.007953   16.405196    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.601474    2.267157   16.380373    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.912717    3.049961   18.548200    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.617861    0.763266   18.516584    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.547861    3.036732   18.523718    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.238103    0.741856   18.505232    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.561723    1.424668   20.526266    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.835570    3.778851   20.678454    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.931683    1.554829   20.549051    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.321814    3.761281   20.660510    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.492725    4.572015   10.113665    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.883558    4.481128   10.016453    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.182115    5.299997   12.148083    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.792723    5.282378   12.155737    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.124265    6.040229   14.257584    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.510683    6.044041   14.279336    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.517669    4.541508   16.412898    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.896993    4.549408   16.454120    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.262536    5.308982   18.613982    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.829170    5.314118   18.617672    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.172881    6.081041   20.793668    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.570630    6.080987   20.846667    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.457894   -0.033541    9.926228    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.712661    2.263918   10.079615    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.121504    2.988669   12.150222    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.780923    0.729478   12.108920    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.130887    1.493366   14.242704    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.427094    3.773890   14.299030    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.518530   -0.004398   16.388662    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.839362    2.268988   16.398565    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.177029    3.040631   18.556930    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.858516    0.737544   18.503791    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.171695    1.548423   20.579934    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.478644    3.745783   20.772041    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.131594    4.463003   10.130978    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.431226    5.267787   12.151259    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.744450    6.039411   14.273596    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.135255    4.548940   16.456802    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.470005    5.320854   18.645425    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.792671    6.022645   20.785199    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.720106    2.517528   22.469416    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.009089    3.586795    8.155703    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.023159    4.468761   22.572416    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.913365    1.409053    8.102221    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.677757    5.278565    8.101434    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.230715    0.620878   22.569379    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.152954    4.221252   22.573845    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.799714    1.994647    8.124276    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.863428    5.878689    8.167896    ( 0.0000,  0.0000,  0.0000)
  63 Cl     8.019111    0.377754   22.533248    ( 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 01:03:23 -4454.898705  -3.18
iter:   2 01:04:28 -4454.902813  -4.32  -3.20
iter:   3 01:05:29 -4454.891214c -5.02  -3.18
iter:   4 01:06:19 -4454.887484c -4.77  -3.38
iter:   5 01:07:09 -4454.887448c -5.30  -3.62
iter:   6 01:07:58 -4454.887543c -5.24  -3.75
iter:   7 01:08:50 -4454.887577c -6.05  -3.87
iter:   8 01:10:12 -4454.887242c -6.03  -4.03c
iter:   9 01:11:00 -4454.887137c -6.29  -4.27c
iter:  10 01:11:49 -4454.887104c -7.30  -4.32c
iter:  11 01:12:43 -4454.887101c -7.12  -4.45c
iter:  12 01:13:37 -4454.887093c -7.01  -4.57c
iter:  13 01:14:31 -4454.887085c -7.89c -4.77c

Converged after 13 iterations.

Dipole moment: (-4.399346, -12.684662, 0.031101) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +518.457985
Potential:     -542.660976
External:        +0.000000
XC:            -4429.787812
Entropy (-ST):   -0.503142
Local:           -0.644711
--------------------------
Free energy:   -4455.138656
Extrapolated:  -4454.887085

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.25695    1.43762
  0   331      0.44941    0.54337
  0   332      0.52348    0.30201
  0   333      0.56966    0.20157

  1   330     -0.09572    1.97726
  1   331      0.03592    1.91773
  1   332      0.16940    1.71970
  1   333      0.34532    1.02743


Fermi level: 0.35080

No gap

Forces in eV/Ang:
  0 Cu    0.01101    0.01071   -0.00255
  1 Cu    0.01461    0.01810   -0.00712
  2 Cu   -0.00295   -0.01250   -0.01296
  3 Cu   -0.03337   -0.01220   -0.03199
  4 Cu    0.00798   -0.02105    0.00231
  5 Cu    0.00586   -0.00369    0.00553
  6 Cu    0.00723   -0.01136   -0.00858
  7 Cu    0.00781    0.00945   -0.01530
  8 Cu   -0.00724    0.01166    0.00819
  9 Cu    0.01638    0.00042   -0.00734
 10 Cu   -0.00282    0.00719    0.00806
 11 Cu    0.01963    0.01009   -0.01266
 12 Cu    0.00188   -0.00521   -0.00927
 13 Cu   -0.01411   -0.00511    0.01484
 14 Cu    0.01019    0.00881   -0.00485
 15 Cu   -0.00730    0.00639    0.00747
 16 Cu   -0.00113   -0.00196    0.00382
 17 Cu   -0.00309   -0.01510   -0.01900
 18 Cu    0.00745    0.01742   -0.00796
 19 Cu   -0.00982   -0.01010   -0.00359
 20 Cu   -0.00915    0.00945    0.00690
 21 Cu   -0.02181   -0.01650   -0.00409
 22 Cu   -0.01170    0.01918   -0.00748
 23 Cu   -0.00943   -0.01267   -0.01588
 24 Cu    0.01198   -0.00679   -0.01662
 25 Cu    0.00494   -0.00247    0.00800
 26 Cu    0.01075    0.00533   -0.01237
 27 Cu    0.01221    0.02067    0.00674
 28 Cu   -0.00100    0.00438    0.02304
 29 Cu   -0.00676   -0.00624   -0.00117
 30 Cu    0.00612   -0.00437    0.00685
 31 Cu    0.01065   -0.00953   -0.00934
 32 Cu   -0.01188    0.00509   -0.01290
 33 Cu   -0.00677   -0.00539    0.02562
 34 Cu   -0.00886   -0.01527   -0.01620
 35 Cu   -0.01943    0.02552   -0.01073
 36 Cu    0.01776   -0.01933    0.00721
 37 Cu    0.01732   -0.00605    0.02368
 38 Cu    0.00821    0.00271   -0.00525
 39 Cu    0.00138   -0.00492    0.01489
 40 Cu   -0.00063   -0.00200    0.00736
 41 Cu    0.01416    0.00068   -0.01199
 42 Cu    0.00890   -0.00140    0.00262
 43 Cu   -0.00155   -0.00445    0.01616
 44 Cu    0.00472    0.01014    0.00968
 45 Cu   -0.02229   -0.02734   -0.00017
 46 Cu   -0.00872    0.00338   -0.00382
 47 Cu    0.02037    0.00304    0.00517
 48 Cu   -0.00091   -0.00274   -0.01682
 49 Cu   -0.00376    0.01021    0.00658
 50 Cu   -0.00859   -0.00647    0.00425
 51 Cu   -0.00071   -0.01008   -0.00058
 52 Cu   -0.01394   -0.00816   -0.01080
 53 Cu   -0.00883    0.01013    0.00608
 54 Cl    0.00258    0.00617    0.02510
 55 Cl    0.00565    0.00408   -0.02848
 56 Cl    0.01098    0.01559    0.01411
 57 Cl   -0.00270    0.02251    0.02260
 58 Cl   -0.00313    0.02081    0.00048
 59 Cl   -0.01229   -0.01032    0.01634
 60 Cl   -0.02909   -0.01819   -0.00854
 61 Cl    0.02904    0.03187    0.02522
 62 Cl    0.02262   -0.00788    0.00067
 63 Cl   -0.01447   -0.03342   -0.00660

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.871699   -0.087133    9.915283    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.194311    2.233193    9.946623    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.258781    0.017125    9.932193    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.559776    2.269073    9.910309    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.858292    3.010176   12.085528    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.574364    0.721451   12.052294    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.470521    2.996745   12.157554    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.202449    0.727496   12.065057    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.506976    1.496861   14.269283    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.811182    3.769549   14.279512    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.896424    1.498438   14.214393    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.179271    3.773734   14.271988    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.905613    0.001316   16.400237    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.209329    2.273903   16.397555    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.290896   -0.004846   16.406396    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.599322    2.270017   16.380407    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.909994    3.054623   18.546314    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.620947    0.765842   18.516078    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.546546    3.038563   18.525276    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.239729    0.744925   18.507048    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.560800    1.425615   20.534298    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.830907    3.773604   20.682323    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.925885    1.557786   20.546738    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.318190    3.758347   20.658436    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.495634    4.567961   10.108492    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.887738    4.480972   10.007826    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.184520    5.299382   12.145376    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.795140    5.276670   12.153263    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.125834    6.035541   14.258711    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.512301    6.041943   14.278204    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.517187    4.542078   16.411917    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.896830    4.551851   16.452447    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.263643    5.311467   18.609256    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.829615    5.313444   18.615332    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.164343    6.082395   20.791591    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.565927    6.078091   20.843773    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.461387   -0.032816    9.927346    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.718319    2.262691   10.082133    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.125629    2.984495   12.151326    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.782577    0.727222   12.113237    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.132606    1.490201   14.244558    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.428679    3.771413   14.297532    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.519906   -0.001919   16.390850    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.839020    2.270555   16.400435    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.174530    3.039744   18.559548    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.857702    0.737512   18.506513    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.167629    1.542469   20.582598    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.467109    3.743540   20.772036    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.135364    4.458400   10.124718    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.431857    5.263903   12.146863    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.744478    6.036899   14.274012    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.134038    4.549314   16.454130    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.465516    5.320465   18.643859    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.786693    6.013450   20.774650    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.712526    2.514624   22.482520    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.014600    3.597719    8.141863    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.008524    4.483135   22.578260    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.920964    1.410571    8.101895    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.695527    5.291619    8.097816    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.208217    0.624450   22.568930    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.131321    4.194494   22.568737    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.814657    2.019801    8.129661    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.878176    5.900091    8.173847    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.999757    0.352961   22.527058    ( 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 01:15:47 -4454.898913  -3.09
iter:   2 01:16:35 -4454.893938  -4.36  -3.24
iter:   3 01:17:29 -4454.895594c -4.94  -3.35
iter:   4 01:18:20 -4454.892841c -4.95  -3.32
iter:   5 01:19:10 -4454.889686c -5.23  -3.45
iter:   6 01:19:59 -4454.889634c -5.49  -3.74
iter:   7 01:20:48 -4454.889780c -6.12  -3.86
iter:   8 01:21:37 -4454.889547c -6.18  -3.97
iter:   9 01:22:25 -4454.889548c -6.81  -4.22c
iter:  10 01:23:14 -4454.889463c -6.61  -4.34c
iter:  11 01:24:03 -4454.889459c -7.06  -4.43c
iter:  12 01:25:06 -4454.889415c -7.33  -4.52c
iter:  13 01:25:58 -4454.889418c -7.47c -4.71c

Converged after 13 iterations.

Dipole moment: (-4.654192, -13.468227, 0.028937) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +518.004949
Potential:     -542.293654
External:        +0.000000
XC:            -4429.705710
Entropy (-ST):   -0.503842
Local:           -0.643082
--------------------------
Free energy:   -4455.141339
Extrapolated:  -4454.889418

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.25496    1.43375
  0   331      0.44569    0.54644
  0   332      0.52099    0.30083
  0   333      0.56782    0.19957

  1   330     -0.09518    1.97646
  1   331      0.02991    1.92011
  1   332      0.17265    1.70444
  1   333      0.34058    1.03640


Fermi level: 0.34786

No gap

Forces in eV/Ang:
  0 Cu   -0.00210   -0.00058   -0.01089
  1 Cu    0.01385    0.01399   -0.00481
  2 Cu    0.00731   -0.02373   -0.02137
  3 Cu   -0.01858   -0.00538   -0.02563
  4 Cu   -0.00142   -0.02363   -0.00487
  5 Cu   -0.00381    0.00338    0.00679
  6 Cu    0.01077   -0.00188   -0.01468
  7 Cu    0.00364    0.01412   -0.02027
  8 Cu   -0.01195    0.01539    0.01203
  9 Cu    0.02679    0.00126   -0.00346
 10 Cu   -0.00573    0.00750    0.00222
 11 Cu    0.02682    0.00318   -0.01045
 12 Cu    0.00825   -0.01379   -0.00291
 13 Cu   -0.01631   -0.00868    0.01231
 14 Cu    0.00185    0.00105   -0.01074
 15 Cu    0.00328    0.00442    0.01081
 16 Cu    0.00391   -0.00884    0.00654
 17 Cu   -0.01768   -0.02006   -0.02003
 18 Cu    0.00797    0.00650   -0.00494
 19 Cu   -0.01673   -0.01036    0.00211
 20 Cu   -0.02023    0.00427    0.00801
 21 Cu   -0.01440   -0.00738    0.01353
 22 Cu    0.00133    0.00727    0.00217
 23 Cu   -0.01247    0.00195   -0.00338
 24 Cu    0.01891    0.00241   -0.01779
 25 Cu    0.00225   -0.00586    0.02007
 26 Cu    0.01277   -0.00535   -0.00572
 27 Cu    0.01693    0.02400    0.00354
 28 Cu   -0.00300    0.01468    0.01205
 29 Cu   -0.00513   -0.00554    0.00369
 30 Cu    0.01089   -0.00125    0.00469
 31 Cu    0.00860   -0.01018   -0.00994
 32 Cu   -0.01728   -0.00353   -0.00257
 33 Cu   -0.01098   -0.00155    0.03300
 34 Cu    0.00218   -0.01099   -0.00602
 35 Cu   -0.01631    0.02052   -0.00918
 36 Cu    0.01563   -0.01867    0.00946
 37 Cu    0.01147   -0.01550    0.02660
 38 Cu    0.01060    0.01102   -0.01303
 39 Cu    0.00535   -0.00266    0.01410
 40 Cu   -0.00210    0.00468    0.00782
 41 Cu    0.01008    0.00250   -0.01451
 42 Cu    0.00227   -0.00876   -0.00355
 43 Cu   -0.00329   -0.00726    0.01510
 44 Cu    0.00444    0.00831    0.00940
 45 Cu   -0.02684   -0.02233   -0.00288
 46 Cu   -0.00843    0.01272   -0.00237
 47 Cu    0.00842    0.00890    0.00438
 48 Cu   -0.00388    0.00560   -0.01150
 49 Cu    0.00549    0.01138    0.01286
 50 Cu   -0.00606   -0.00322    0.00093
 51 Cu    0.00274   -0.00931    0.00825
 52 Cu   -0.00887   -0.00742   -0.01945
 53 Cu   -0.02252    0.01446    0.00886
 54 Cl    0.02455   -0.00108    0.00096
 55 Cl    0.00546    0.00149   -0.00707
 56 Cl   -0.00768   -0.00863   -0.02502
 57 Cl   -0.00019    0.03283    0.03057
 58 Cl   -0.00674    0.00505    0.01656
 59 Cl   -0.00721    0.00349   -0.00955
 60 Cl    0.00660   -0.00240   -0.01476
 61 Cl   -0.00335    0.01174    0.00898
 62 Cl    0.03726   -0.00874   -0.01378
 63 Cl   -0.02086   -0.01740    0.00809

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.874508   -0.083605    9.917815    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.199946    2.237556    9.942416    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.260060    0.013752    9.931877    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.556982    2.267309    9.912031    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.861639    3.006892   12.086600    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.576788    0.721291   12.054529    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.473248    2.996545   12.155405    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.205588    0.729097   12.064133    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.506263    1.498709   14.271544    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.814507    3.769180   14.277943    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.897038    1.499144   14.217249    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.183412    3.775330   14.269597    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.905913    0.000713   16.399448    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.206959    2.273408   16.399967    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.292319   -0.003218   16.405496    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.597181    2.271961   16.381550    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.908811    3.054362   18.545955    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.620111    0.764726   18.513680    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.546550    3.039768   18.525826    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.237999    0.744127   18.509147    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.556759    1.428667   20.541288    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.826203    3.770521   20.688309    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.922706    1.559412   20.547265    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.314350    3.757781   20.654989    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.499347    4.566305   10.100881    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.888566    4.478829   10.011555    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.187310    5.299585   12.141794    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.797727    5.278494   12.151997    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.126229    6.035876   14.262135    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.511940    6.040918   14.277637    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.518351    4.541416   16.411761    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.898448    4.550914   16.449742    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.260273    5.312382   18.605433    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.826894    5.311945   18.618366    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.160661    6.079532   20.786550    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.561569    6.080245   20.840161    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.465062   -0.034691    9.928577    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.722536    2.260418   10.087495    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.128850    2.985137   12.150663    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.784448    0.725914   12.117008    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.132784    1.489980   14.246161    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.431936    3.771026   14.295316    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.521202   -0.002094   16.392034    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.837753    2.270085   16.403518    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.173295    3.040772   18.561016    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.852719    0.734294   18.508989    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.164403    1.543172   20.580922    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.467019    3.744041   20.769827    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.135338    4.458224   10.120745    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.431313    5.264140   12.147202    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.743498    6.035934   14.274519    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.133688    4.548300   16.452960    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.461944    5.317884   18.640187    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.782545    6.014146   20.772747    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.715348    2.515398   22.492196    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.018808    3.597684    8.131518    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.012105    4.481844   22.577941    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.916867    1.420820    8.106288    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.693255    5.300274    8.098122    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.208259    0.622982   22.566609    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.132734    4.192440   22.565715    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.811517    2.019880    8.130676    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.881477    5.895837    8.176148    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.998703    0.346986   22.523336    ( 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 01:27:13 -4454.897569  -3.59
iter:   2 01:28:01 -4454.898562  -4.74  -3.38
iter:   3 01:28:57 -4454.894310c -5.35  -3.39
iter:   4 01:29:48 -4454.892738c -4.96  -3.53
iter:   5 01:30:38 -4454.892289c -6.04  -3.87
iter:   6 01:31:28 -4454.892275c -6.47  -3.98
iter:   7 01:32:19 -4454.892272c -6.30  -4.05c
iter:   8 01:33:09 -4454.892305c -6.85  -4.31c
iter:   9 01:34:04 -4454.892267c -7.20  -4.49c
iter:  10 01:34:52 -4454.892248c -7.58c -4.58c

Converged after 10 iterations.

Dipole moment: (-4.815169, -13.625952, 0.027664) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +518.001218
Potential:     -542.293569
External:        +0.000000
XC:            -4429.705783
Entropy (-ST):   -0.504484
Local:           -0.641872
--------------------------
Free energy:   -4455.144490
Extrapolated:  -4454.892248

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.25621    1.43058
  0   331      0.44650    0.54512
  0   332      0.52065    0.30293
  0   333      0.56878    0.19871

  1   330     -0.09389    1.97627
  1   331      0.03174    1.91907
  1   332      0.17343    1.70367
  1   333      0.34251    1.02911


Fermi level: 0.34834

No gap

Forces in eV/Ang:
  0 Cu   -0.00655   -0.00118   -0.01205
  1 Cu    0.00634   -0.00209    0.00071
  2 Cu    0.01497   -0.01403   -0.00982
  3 Cu   -0.00504    0.00486   -0.01590
  4 Cu   -0.00713   -0.00992   -0.01071
  5 Cu   -0.01366    0.00342   -0.00009
  6 Cu    0.00902    0.00948   -0.00503
  7 Cu   -0.00167    0.01038   -0.01399
  8 Cu   -0.00593    0.01100    0.00661
  9 Cu    0.02154    0.00105    0.00159
 10 Cu   -0.00653    0.00429   -0.00601
 11 Cu    0.01667   -0.00636   -0.00077
 12 Cu    0.00810   -0.01285    0.00875
 13 Cu   -0.00692   -0.00518    0.00478
 14 Cu   -0.00871   -0.00695   -0.00597
 15 Cu    0.01103   -0.00096    0.00747
 16 Cu    0.00396   -0.01014    0.00254
 17 Cu   -0.02445   -0.01117   -0.00606
 18 Cu    0.00172   -0.00757    0.00292
 19 Cu   -0.01228   -0.00681    0.00115
 20 Cu   -0.01828   -0.00682   -0.00312
 21 Cu   -0.00608    0.01121    0.00575
 22 Cu    0.00031   -0.00209   -0.00174
 23 Cu   -0.00402    0.01349   -0.00621
 24 Cu    0.01024    0.00662   -0.00739
 25 Cu   -0.00148   -0.00421    0.01546
 26 Cu    0.01008   -0.01135    0.00319
 27 Cu    0.00822    0.01570    0.00157
 28 Cu   -0.00237    0.01541   -0.00875
 29 Cu    0.00050   -0.00158    0.00387
 30 Cu    0.00726   -0.00114    0.00311
 31 Cu    0.00348   -0.00765   -0.00479
 32 Cu   -0.01250   -0.01097    0.00666
 33 Cu   -0.00945    0.00024    0.02164
 34 Cu    0.00605   -0.00272    0.00773
 35 Cu   -0.00503    0.00707   -0.00903
 36 Cu    0.00330   -0.00894    0.00919
 37 Cu    0.01104   -0.01997    0.01113
 38 Cu    0.00714    0.01078   -0.00881
 39 Cu    0.00830    0.00030    0.00885
 40 Cu   -0.00286    0.01028    0.00390
 41 Cu    0.00250    0.00247   -0.00447
 42 Cu   -0.00600   -0.00972   -0.00524
 43 Cu   -0.00194   -0.00581    0.00589
 44 Cu   -0.00031   -0.00266    0.00838
 45 Cu   -0.01410   -0.00362   -0.00058
 46 Cu   -0.00184    0.00780    0.00113
 47 Cu   -0.00089    0.00855    0.00720
 48 Cu    0.00383    0.00433    0.00358
 49 Cu    0.01269    0.00662    0.01194
 50 Cu    0.00215    0.00172   -0.00489
 51 Cu    0.00514   -0.00597    0.01321
 52 Cu    0.00144   -0.00216   -0.01309
 53 Cu   -0.02517    0.01150    0.00169
 54 Cl    0.01108   -0.01205   -0.00059
 55 Cl    0.00244    0.00772    0.00452
 56 Cl   -0.00610    0.01697   -0.03437
 57 Cl    0.00895    0.01029    0.02371
 58 Cl    0.00674    0.01848    0.00344
 59 Cl   -0.00705   -0.00650   -0.01501
 60 Cl   -0.00240   -0.01731   -0.01391
 61 Cl   -0.01459    0.02374    0.01146
 62 Cl    0.00977   -0.02078   -0.01796
 63 Cl   -0.01402    0.00776    0.00593

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.877174   -0.081535    9.918151    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.204900    2.240961    9.939048    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.264164    0.009658    9.935656    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.554959    2.266334    9.910899    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.863423    3.003217   12.086286    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.577379    0.721511   12.056001    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.476513    2.997529   12.155167    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.207766    0.731623   12.061619    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.504518    1.501624   14.274576    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.820338    3.769083   14.277171    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.896468    1.500372   14.218589    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.188984    3.775759   14.268230    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.907240   -0.001970   16.399203    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.204074    2.272046   16.402298    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.292918   -0.003038   16.402955    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.596573    2.273321   16.382666    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.908066    3.053108   18.545204    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.616660    0.762336   18.509726    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.547162    3.040166   18.525257    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.234818    0.742139   18.509829    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.551290    1.430730   20.542795    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.821959    3.769126   20.692832    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.919456    1.560774   20.545379    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.310614    3.759524   20.648929    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.504425    4.565080   10.096859    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.888895    4.476872   10.018457    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.190737    5.298185   12.141589    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.800952    5.282482   12.152313    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.126049    6.038252   14.264517    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.511707    6.039873   14.278057    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.520690    4.540394   16.411978    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.900594    4.548771   16.446673    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.255974    5.311765   18.601476    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.823637    5.310815   18.624034    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.157282    6.078613   20.783807    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.556392    6.082973   20.835475    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.469650   -0.037318    9.931540    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.728219    2.255025   10.096403    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.132854    2.986746   12.150609    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.786929    0.724400   12.124003    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.132401    1.491036   14.248156    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.435398    3.770965   14.293456    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.521589   -0.004065   16.391747    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.836536    2.268781   16.406092    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.172727    3.040559   18.563287    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.847076    0.730956   18.508576    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.161987    1.544650   20.576214    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.466417    3.745324   20.768308    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.136420    4.458454   10.119952    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.432104    5.265290   12.150308    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.742568    6.035086   14.275342    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.134204    4.546249   16.453843    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.458437    5.314896   18.635687    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.775222    6.015295   20.767290    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.717090    2.513145   22.498113    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.022867    3.600492    8.125497    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.012458    4.489298   22.574363    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.915939    1.426104    8.111851    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.698317    5.309891    8.098179    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.201756    0.621135   22.562131    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.130318    4.183109   22.560672    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.808618    2.029696    8.135989    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.888280    5.893533    8.179402    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.991755    0.340401   22.516760    ( 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 01:36:24 -4454.904218  -3.45
iter:   2 01:37:21 -4454.900566  -4.58  -3.29
iter:   3 01:38:11 -4454.896912c -5.25  -3.36
iter:   4 01:39:00 -4454.895609c -5.58  -3.45
iter:   5 01:39:50 -4454.894914c -5.14  -3.61
iter:   6 01:40:39 -4454.894744c -5.86  -3.88
iter:   7 01:41:27 -4454.894791c -6.11  -3.99
iter:   8 01:42:17 -4454.894640c -6.46  -4.14c
iter:   9 01:43:19 -4454.894588c -6.99  -4.37c
iter:  10 01:44:08 -4454.894589c -7.00  -4.52c
iter:  11 01:44:56 -4454.894624c -7.64c -4.58c

Converged after 11 iterations.

Dipole moment: (-4.488495, -13.483265, 0.030085) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +518.245102
Potential:     -542.456163
External:        +0.000000
XC:            -4429.796507
Entropy (-ST):   -0.504810
Local:           -0.634651
--------------------------
Free energy:   -4455.147029
Extrapolated:  -4454.894624

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.25756    1.42383
  0   331      0.44614    0.54535
  0   332      0.51929    0.30567
  0   333      0.56872    0.19828

  1   330     -0.09319    1.97604
  1   331      0.03172    1.91884
  1   332      0.17596    1.69643
  1   333      0.34279    1.02619


Fermi level: 0.34803

No gap

Forces in eV/Ang:
  0 Cu   -0.00780   -0.01080   -0.00229
  1 Cu    0.01794   -0.00336    0.00313
  2 Cu    0.00741   -0.01376   -0.01164
  3 Cu    0.01335    0.01351    0.00386
  4 Cu    0.00088    0.00062   -0.00686
  5 Cu   -0.00928    0.00574    0.00116
  6 Cu    0.00732    0.01234   -0.00579
  7 Cu    0.00098    0.00925    0.00002
  8 Cu    0.00319    0.00146   -0.00305
  9 Cu    0.00792    0.00550    0.00478
 10 Cu   -0.00324   -0.00225   -0.00927
 11 Cu    0.00094   -0.00954    0.00436
 12 Cu   -0.00155   -0.00499    0.01239
 13 Cu    0.00764   -0.00352   -0.00404
 14 Cu   -0.01325   -0.00968    0.00136
 15 Cu    0.00785   -0.00973   -0.00115
 16 Cu   -0.00169   -0.00988   -0.00736
 17 Cu   -0.01910   -0.00260   -0.00003
 18 Cu   -0.00628   -0.01557    0.00827
 19 Cu   -0.00637   -0.00307   -0.00150
 20 Cu   -0.00978    0.00255    0.01135
 21 Cu   -0.01065    0.00528    0.00771
 22 Cu   -0.00150   -0.00419   -0.00482
 23 Cu    0.00537    0.01291    0.00219
 24 Cu    0.00478    0.00058   -0.00617
 25 Cu    0.00694    0.00240   -0.00661
 26 Cu    0.00655   -0.01485    0.00260
 27 Cu    0.00100   -0.00070   -0.00686
 28 Cu    0.00191    0.00869   -0.02119
 29 Cu    0.00602    0.00472   -0.00117
 30 Cu    0.00247   -0.00159   -0.00321
 31 Cu   -0.00089   -0.00058   -0.00121
 32 Cu   -0.00406   -0.01040    0.00217
 33 Cu   -0.00868   -0.00319   -0.00571
 34 Cu    0.00670    0.01101   -0.00108
 35 Cu   -0.00585   -0.00479   -0.00321
 36 Cu   -0.00094    0.00238    0.00253
 37 Cu   -0.00796   -0.01088    0.00816
 38 Cu    0.00195    0.00720   -0.00324
 39 Cu    0.00497    0.00371   -0.00400
 40 Cu    0.00204    0.00690    0.00061
 41 Cu    0.00036    0.00392    0.00335
 42 Cu   -0.00799   -0.00359   -0.00512
 43 Cu    0.00052   -0.00355   -0.00235
 44 Cu   -0.00970   -0.00273   -0.00527
 45 Cu   -0.00485    0.00944   -0.00046
 46 Cu   -0.01183   -0.00141    0.02460
 47 Cu   -0.01633   -0.00027   -0.00166
 48 Cu   -0.00059    0.00422   -0.00340
 49 Cu    0.01396    0.00102    0.00184
 50 Cu    0.01228    0.00532   -0.00668
 51 Cu    0.00291   -0.00281    0.00923
 52 Cu    0.00254    0.00154   -0.01053
 53 Cu   -0.01261    0.00976    0.00220
 54 Cl    0.01958   -0.01675   -0.02453
 55 Cl   -0.00194    0.00454    0.01977
 56 Cl   -0.01707   -0.01582    0.00516
 57 Cl    0.00387    0.02773   -0.01328
 58 Cl    0.00581   -0.00149    0.01590
 59 Cl   -0.00885    0.01988    0.01076
 60 Cl    0.01306   -0.00921    0.00727
 61 Cl   -0.01335   -0.00191   -0.02326
 62 Cl    0.01985   -0.00342    0.00571
 63 Cl   -0.01170    0.01128    0.00316

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.877915   -0.082491    9.917658    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.209309    2.242023    9.937251    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.267750    0.007166    9.935837    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.556573    2.267274    9.911287    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.864650    3.001957   12.084938    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.577222    0.721880   12.057086    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.478953    2.998595   12.153805    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.209092    0.733335   12.059641    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.504262    1.502633   14.274886    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.823445    3.769370   14.277542    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.896029    1.500490   14.217927    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.191344    3.774861   14.268141    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.907720   -0.003418   16.400669    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.203760    2.271323   16.402565    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.291787   -0.003970   16.402872    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.597307    2.273013   16.382996    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.907865    3.052163   18.544065    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.613415    0.761320   18.508850    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.546521    3.038918   18.526760    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.233085    0.741609   18.510148    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.547968    1.431370   20.545106    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.818674    3.768700   20.695372    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.918054    1.561581   20.543758    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.309358    3.761720   20.648520    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.507350    4.563905   10.093875    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.890416    4.477115   10.017521    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.192959    5.295737   12.141008    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.802742    5.283236   12.151538    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.126294    6.039901   14.262639    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.512277    6.039709   14.278119    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.521783    4.540086   16.412474    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.901463    4.548343   16.445346    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.254194    5.310890   18.602125    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.821280    5.310148   18.626550    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.156310    6.079931   20.782955    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.553695    6.083780   20.836871    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.471575   -0.038571    9.929976    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.730301    2.251057   10.099500    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.134799    2.987516   12.149908    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.788445    0.723635   12.124880    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.132451    1.491719   14.249076    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.436763    3.771182   14.292782    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.521035   -0.005057   16.391113    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.836056    2.267901   16.406925    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.171203    3.040002   18.563714    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.844314    0.730732   18.509541    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.159572    1.543977   20.578872    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.463101    3.745321   20.766708    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.137169    4.457738   10.118820    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.434193    5.265468   12.150566    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.743574    6.035171   14.274300    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.134717    4.545352   16.455064    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.457246    5.314236   18.632681    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.769981    6.015379   20.766684    ( 0.0000,  0.0000,  0.0000)
  54 Cl     5.720641    2.510156   22.500035    ( 0.0000,  0.0000,  0.0000)
  55 Cl     5.022873    3.603522    8.124256    ( 0.0000,  0.0000,  0.0000)
  56 Cl     8.010238    4.491417   22.573969    ( 0.0000,  0.0000,  0.0000)
  57 Cl     2.915493    1.431449    8.112355    ( 0.0000,  0.0000,  0.0000)
  58 Cl     7.705457    5.313573    8.098844    ( 0.0000,  0.0000,  0.0000)
  59 Cl     3.192639    0.624942   22.562706    ( 0.0000,  0.0000,  0.0000)
  60 Cl     3.129084    4.175258   22.560636    ( 0.0000,  0.0000,  0.0000)
  61 Cl     7.806764    2.036867    8.134306    ( 0.0000,  0.0000,  0.0000)
  62 Cl     2.898332    5.897018    8.179543    ( 0.0000,  0.0000,  0.0000)
  63 Cl     7.981457    0.334672   22.516584    ( 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 01:46:11 -4454.908084  -3.86
iter:   2 01:47:12 -4454.921733  -4.33  -3.24
iter:   3 01:48:11 -4454.897197c -4.97  -3.11
iter:   4 01:49:01 -4454.896758c -6.34  -3.77
iter:   5 01:49:50 -4454.896402c -5.52  -3.83
iter:   6 01:50:38 -4454.896531c -6.46  -4.12c
iter:   7 01:51:27 -4454.896556c -6.30  -4.19c
iter:   8 01:52:14 -4454.896506c -7.04  -4.40c
iter:   9 01:53:03 -4454.896441c -6.88  -4.60c
iter:  10 01:53:51 -4454.896430c -7.72c -4.77c

Converged after 10 iterations.

Dipole moment: (-3.749008, -13.155066, 0.027779) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2556707.893378)

Kinetic:       +518.428958
Potential:     -542.645009
External:        +0.000000
XC:            -4429.790861
Entropy (-ST):   -0.504645
Local:           -0.637196
--------------------------
Free energy:   -4455.148753
Extrapolated:  -4454.896430

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330      0.25748    1.42433
  0   331      0.44711    0.54170
  0   332      0.51903    0.30644
  0   333      0.56970    0.19660

  1   330     -0.09265    1.97592
  1   331      0.03081    1.91958
  1   332      0.17795    1.69139
  1   333      0.34293    1.02570


Fermi level: 0.34808

No gap

Forces in eV/Ang:
  0 Cu   -0.00057    0.00811   -0.00402
  1 Cu    0.00600   -0.01048    0.00493
  2 Cu    0.00898    0.00087    0.00432
  3 Cu    0.00421    0.00194   -0.00331
  4 Cu    0.00582    0.00763   -0.00368
  5 Cu   -0.00541   -0.00025   -0.00416
  6 Cu    0.00480    0.00903    0.00482
  7 Cu    0.00387    0.00440    0.00172
  8 Cu    0.00708   -0.00095   -0.00404
  9 Cu    0.00014    0.00767    0.00395
 10 Cu    0.00068   -0.00290   -0.00367
 11 Cu   -0.00186   -0.00599    0.00275
 12 Cu   -0.00634   -0.00232    0.00377
 13 Cu    0.00955   -0.00369   -0.00492
 14 Cu   -0.00864   -0.00684    0.00200
 15 Cu    0.00225   -0.01244   -0.00292
 16 Cu   -0.00808   -0.00571   -0.00333
 17 Cu   -0.01643    0.00046    0.01027
 18 Cu   -0.00771   -0.01117    0.00572
 19 Cu   -0.00500   -0.00473    0.00103
 20 Cu   -0.01061    0.00260   -0.00315
 21 Cu   -0.00259    0.00703    0.00105
 22 Cu   -0.00730   -0.00431   -0.00183
 23 Cu   -0.00585    0.00721   -0.00305
 24 Cu    0.00839    0.00332    0.01700
 25 Cu    0.00618   -0.00025    0.00104
 26 Cu    0.00539   -0.00810    0.00249
 27 Cu   -0.00121    0.00007   -0.00806
 28 Cu    0.00418    0.00371   -0.01079
 29 Cu    0.00666    0.00337    0.00221
 30 Cu    0.00012   -0.00399   -0.00143
 31 Cu   -0.00068   -0.00203   -0.00092
 32 Cu   -0.00484   -0.00642   -0.00223
 33 Cu   -0.00620   -0.00441   -0.00668
 34 Cu   -0.00791    0.00439    0.00418
 35 Cu   -0.00295   -0.00317   -0.00514
 36 Cu   -0.00210    0.00146    0.00629
 37 Cu    0.01053   -0.00623   -0.00743
 38 Cu    0.00173    0.00606    0.00337
 39 Cu    0.00403    0.00037   -0.00021
 40 Cu    0.00270    0.00530    0.00082
 41 Cu    0.00176    0.00504    0.00816
 42 Cu   -0.00681   -0.00130   -0.00565
 43 Cu    0.00231   -0.00191   -0.00192
 44 Cu   -0.00898   -0.00594    0.00368
 45 Cu    0.00019    0.00828    0.00089
 46 Cu   -0.00999    0.00415    0.01062
 47 Cu   -0.00859    0.00194    0.00023
 48 Cu    0.00354   -0.00085    0.01033
 49 Cu    0.01059    0.00056   -0.00538
 50 Cu    0.01154    0.00425   -0.00239
 51 Cu    0.00002   -0.00197    0.00154
 52 Cu    0.00099   -0.00242    0.00091
 53 Cu   -0.00785   -0.00077   -0.00866
 54 Cl    0.00821   -0.00878   -0.00254
 55 Cl    0.00867   -0.00079   -0.01367
 56 Cl   -0.00893    0.00441   -0.00455
 57 Cl    0.00324    0.00670    0.00532
 58 Cl   -0.00178    0.01176   -0.00493
 59 Cl    0.00335    0.00761   -0.00263
 60 Cl   -0.00520   -0.01797   -0.00251
 61 Cl   -0.00137    0.00572    0.00855
 62 Cl   -0.00448   -0.00204   -0.02174
 63 Cl    0.00768    0.00278    0.02284

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:   256.346   256.344   0.5% |
 Symmetrize density:                         0.003     0.003   0.0% |
Forces:                                   1053.698  1053.698   2.1% ||
Hamiltonian:                               446.256     0.977   0.0% |
 Atomic:                                    16.728     3.203   0.0% |
  XC Correction:                            13.525    13.525   0.0% |
 Calculate atomic Hamiltonians:             97.064    97.064   0.2% |
 Communicate:                                8.359     8.359   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.304     0.304   0.0% |
 XC 3D grid:                               322.822    45.010   0.1% |
  VdW-DF integral:                         277.812    11.425   0.0% |
   Convolution:                             17.842    17.842   0.0% |
   FFT:                                      9.250     9.250   0.0% |
   gather:                                 106.184   106.184   0.2% |
   hmm1:                                     5.542     5.542   0.0% |
   hmm2:                                    13.343    13.343   0.0% |
   iFFT:                                     9.479     9.479   0.0% |
   potential:                               99.678     1.276   0.0% |
    collect:                                15.268    15.268   0.0% |
    p1:                                     44.603    44.603   0.1% |
    p2:                                     19.196    19.196   0.0% |
    sum:                                    19.336    19.336   0.0% |
   splines:                                  5.070     5.070   0.0% |
LCAO initialization:                       222.985     0.516   0.0% |
 LCAO eigensolver:                          10.974     0.002   0.0% |
  Blacs Orbital Layouts:                     0.581     0.001   0.0% |
   General diagonalize:                      0.570     0.570   0.0% |
   Redistribute coefs:                       0.007     0.007   0.0% |
   Send coefs to domains:                    0.004     0.004   0.0% |
  Calculate projections:                     0.014     0.014   0.0% |
  Distribute overlap matrix:                10.028     0.001   0.0% |
   Scalapack redistribute:                   0.018     0.018   0.0% |
   blocked summation:                       10.009    10.009   0.0% |
  Potential matrix:                          0.219     0.219   0.0% |
  SparseAtomicCorrection:                    0.021     0.021   0.0% |
  Sum over cells:                            0.109     0.109   0.0% |
 LCAO to grid:                             209.271   209.271   0.4% |
 Set positions (LCAO WFS):                   2.224     0.041   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.058     0.058   0.0% |
  ST tci:                                    0.449     0.449   0.0% |
  Scalapack redistribute:                    0.025     0.025   0.0% |
  blocked summation:                         1.488     1.488   0.0% |
  mktci:                                     0.160     0.160   0.0% |
PWDescriptor:                                0.599     0.599   0.0% |
Redistribute:                                0.086     0.086   0.0% |
SCF-cycle:                               46859.145  2409.755   4.9% |-|
 Davidson:                               32999.766  7777.028  15.8% |-----|
  Apply H:                                3642.545  3580.335   7.3% |--|
   HMM T:                                   62.210    62.210   0.1% |
  Subspace diag:                          5796.976     0.198   0.0% |
   calc_h_matrix:                         4417.473   838.481   1.7% ||
    Apply H:                              3578.992  3514.351   7.1% |--|
     HMM T:                                 64.641    64.641   0.1% |
   diagonalize:                            178.451   178.451   0.4% |
   rotate_psi:                            1200.854  1200.854   2.4% ||
  calc. matrices:                        12417.158  5333.550  10.8% |---|
   Apply H:                               7083.608  6960.442  14.2% |-----|
    HMM T:                                 123.166   123.166   0.3% |
  diagonalize:                            1137.800  1137.800   2.3% ||
  rotate_psi:                             2228.258  2228.258   4.5% |-|
 Density:                                 4113.366     0.041   0.0% |
  Atomic density matrices:                  14.217    14.217   0.0% |
  Mix:                                    1922.242  1922.242   3.9% |-|
  Multipole moments:                         1.016     1.016   0.0% |
  Pseudo density:                         2175.849  2175.809   4.4% |-|
   Symmetrize density:                       0.040     0.040   0.0% |
 Hamiltonian:                             7155.018    15.799   0.0% |
  Atomic:                                  261.577    45.961   0.1% |
   XC Correction:                          215.616   215.616   0.4% |
  Calculate atomic Hamiltonians:          1589.426  1589.426   3.2% ||
  Communicate:                             144.863   144.863   0.3% |
  Poisson:                                   4.629     4.629   0.0% |
  XC 3D grid:                             5138.724   716.322   1.5% ||
   VdW-DF integral:                       4422.402   185.139   0.4% |
    Convolution:                           286.257   286.257   0.6% |
    FFT:                                   145.246   145.246   0.3% |
    gather:                               1749.278  1749.278   3.6% ||
    hmm1:                                   90.016    90.016   0.2% |
    hmm2:                                  214.038   214.038   0.4% |
    iFFT:                                  153.083   153.083   0.3% |
    potential:                            1599.336    20.607   0.0% |
     collect:                              247.832   247.832   0.5% |
     p1:                                   709.928   709.928   1.4% ||
     p2:                                   303.714   303.714   0.6% |
     sum:                                  317.254   317.254   0.6% |
    splines:                                 0.010     0.010   0.0% |
 Orthonormalize:                           181.241     0.021   0.0% |
  calc_s_matrix:                            24.515    24.515   0.0% |
  inverse-cholesky:                          6.516     6.516   0.0% |
  projections:                             113.104   113.104   0.2% |
  rotate_psi_s:                             37.084    37.084   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                     320.005   320.005   0.7% |
-------------------------------------------------------------------
Total:                                             49159.121 100.0%

Memory usage: 1.27 GiB
Date: Tue Oct 18 01:54:10 2022
